CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38039_t0 (12217)

Formula C₄₅H₅₂N₄O₁₄S₂

MW 937.04

InChIKey MGIODCZGPVDROX-MPMZVGHZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 65

Number_Rings 6

Number_Bonds 123

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 18

HB_Donor 2

HB_Acceptor 12

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 4.66

logP 7.7467

PSA 268.46

MR 252.63

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.62025

PM7_Total_Energy_ev -11458.07958

PM7_Electronic_Energy_ev -148437.19857

PM7_Dipole_Debye 28.48786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -1.961

PM7_COSMO_Area_square_ang 780.36

PM7_COSMO_Volue_cubic_ang 1118.38

PM7_Electron_Affinity_ev 1.961

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 6.534

PM7_Global_Hardness_ev 3.267

PM7_Global_Softness_ev 0.3060912151821243

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -0.81675

PM7_Electrophilicity_ev 4.183040097949189

OPENEYE_Name 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]-2-[(1~{E},3~{E},5~{E})-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-5-sulfo-indolin-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-indol-1-ium-5-sulfonate

SMILES c1cc(cc2c1N(C(=CC=CC=CC3=[N+](c4ccc(cc4C3(C)C)S(=O)(=O)[O-])CCCCCC(=O)ON5C(=O)CCC5=O)C2(C)C)CCCCCC(=O)ON6C(=O)CCC6=O)S(=O)(=O)O

Canonical_SMILES O=C(ON1C(=O)CCC1=O)CCCCCN1/C(=C/C=C/C=C/C2=[N](CCCCCC(=O)ON3C(=O)CCC3=O)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)/C(c2c1ccc(c2)S(=O)(=O)O)(C)C

InChI 1/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)/f/h56H

InChI_3D 1S/C45H53N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H,56,57,58)(H,59,60,61)/b8-5+,15-9+,36-14+

AuxInfo 1/2/N:32,33,34,35,23,40,41,21,22,38,39,42,43,19,20,36,37,3,4,1,2,26,27,28,29,44,45,5,6,12,11,7,8,9,10,13,14,15,16,17,18,24,25,30,31,46,49,47,48,51,52,53,54,55,56,59,60,61,50,57,58,62,63,65,64/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39,40,41)(42,43)(44,45)(46,47)(48,49)(50,51,52,53)(54,55)(56,57,58,59,60,61)(62,63)(64,65)/F:32,33,34,35,23,40,41,21,22,38,39,42,43,19,20,36,37,3,4,1,2,26,27,28,29,44,45,5,6,12,11,7,8,9,10,13,14,15,16,17,18,24,25,30,31,46,49,47,48,51,52,53,54,55,56,61,59,60,50,57,58,62,63,65,64/E:(1,2)(3,4)(22,23)(24,25)(38,39)(40,41)(50,51)(52,53)(57,58)(59,60,61)/CRV:47+1,59-1,64.6,65.6/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;;;;;w13;s14;s19;w20;w21s22;;;s15;s16s26;s17;s18s28;s7s13;s8s14;s30;s30;s31;s31;s24;s25;s36;s37;s38;s39;s40;s41;s42;s43;s9s13s44;s15s16;s17s18;s10d14s45;;d15;d16;d17;d18;d24;d25;;;;;;s24s47;s25s48;s11s50d57d58;s12d59d60s61;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s61;/rC:.868,1.5138,0;10.9955,5.3383,0;0,1.0058,0;10.9896,6.3441,0;.868,-.4978,0;9.2534,6.3441,0;1.736,-.0012,0;9.2495,5.3441,0;1.736,1.0058,0;10.1216,4.8406,0;10.1185,6.847,0;;3.2858,.5023,0;8.9106,3.7502,0;5.1385,9.0284,0;3.5988,9.5313,0;15.3681,-2.1173,0;16.5735,-1.0353,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;4.5478,7.0233,0;13.9269,-.6032,0;5.1427,10.0284,0;4.1906,10.3393,0;16.232,-2.6209,0;16.9773,-1.9519,0;2.6938,-.3125,0;8.501,4.6703,0;3.5598,-.8125,0;1.9819,-1.9112,0;6.9854,3.7954,0;7.4724,6.0862,0;4.2388,6.0722,0;13.2578,.1399,0;3.9298,5.1211,0;12.5886,.8831,0;3.6208,4.1701,0;11.9195,1.6262,0;3.3118,3.219,0;11.2504,2.3693,0;3.0028,2.268,0;10.5812,3.1125,0;2.6938,1.3169,0;4.1877,8.7175,0;15.5742,-1.1384,0;9.9121,3.8556,0;10.1156,8.847,0;5.9469,8.4398,0;2.5988,9.5342,0;14.4541,-2.5231,0;17.076,-.1708,0;5.526,7.2312,0;13.6179,-1.5543,0;9.1171,7.8455,0;11.1171,7.8484,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;3.8787,7.7664,0;14.9051,-.3953,0;10.1171,7.847,0;-.8653,-.5013,0;.868,2.0138,0;11.4285,5.0883,0;-.4337,1.2545,0;11.4218,6.5953,0;.8677,-.9978,0;8.8205,6.5944,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;5.2478,10.5172,0;5.6397,9.9745,0;3.7584,10.5906,0;4.3951,10.7956,0;16.6028,-2.9563,0;15.9368,-3.0244,0;17.4111,-1.7032,0;17.2702,-2.3571,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;6.7354,4.2284,0;7.2354,3.3623,0;6.5524,3.5454,0;7.0679,5.7923,0;7.877,6.38,0;7.1786,6.4907,0;4.7144,5.9177,0;3.7633,6.2267,0;12.8862,-.1946,0;13.6293,.4745,0;4.4054,4.9666,0;3.4543,5.2756,0;12.2171,.5485,0;12.9602,1.2176,0;4.0963,4.0156,0;3.1453,4.3246,0;11.5479,1.2916,0;12.2911,1.9608,0;3.7873,3.0645,0;2.8363,3.3735,0;10.8788,2.0348,0;11.6219,2.7039,0;3.4783,2.1135,0;2.5273,2.4225,0;10.2096,2.7779,0;10.9528,3.447,0;-1.7299,-1.5025,0;

Duplicates ChEBI38039_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t0.sdf

Formula	C₄₅H₅₂N₄O₁₄S₂
MW	937.04
InChIKey	MGIODCZGPVDROX-MPMZVGHZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	65
Number_Rings	6
Number_Bonds	123
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	18
HB_Donor	2
HB_Acceptor	12
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	4.66
logP	7.7467
PSA	268.46
MR	252.63
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.62025
PM7_Total_Energy_ev	-11458.07958
PM7_Electronic_Energy_ev	-148437.19857
PM7_Dipole_Debye	28.48786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-1.961
PM7_COSMO_Area_square_ang	780.36
PM7_COSMO_Volue_cubic_ang	1118.38
PM7_Electron_Affinity_ev	1.961
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	6.534
PM7_Global_Hardness_ev	3.267
PM7_Global_Softness_ev	0.3060912151821243
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-0.81675
PM7_Electrophilicity_ev	4.183040097949189
OPENEYE_Name	1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]-2-[(1~{E},3~{E},5~{E})-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-5-sulfo-indolin-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-indol-1-ium-5-sulfonate
SMILES	c1cc(cc2c1N(C(=CC=CC=CC3=[N+](c4ccc(cc4C3(C)C)S(=O)(=O)[O-])CCCCCC(=O)ON5C(=O)CCC5=O)C2(C)C)CCCCCC(=O)ON6C(=O)CCC6=O)S(=O)(=O)O
Canonical_SMILES	O=C(ON1C(=O)CCC1=O)CCCCCN1/C(=C/C=C/C=C/C2=[N](CCCCCC(=O)ON3C(=O)CCC3=O)c3c(C2(C)C)cc(cc3)S(=O)(=O)O)/C(c2c1ccc(c2)S(=O)(=O)O)(C)C
InChI	1/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)/f/h56H
InChI_3D	1S/C45H53N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H,56,57,58)(H,59,60,61)/b8-5+,15-9+,36-14+
AuxInfo	1/2/N:32,33,34,35,23,40,41,21,22,38,39,42,43,19,20,36,37,3,4,1,2,26,27,28,29,44,45,5,6,12,11,7,8,9,10,13,14,15,16,17,18,24,25,30,31,46,49,47,48,51,52,53,54,55,56,59,60,61,50,57,58,62,63,65,64/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39,40,41)(42,43)(44,45)(46,47)(48,49)(50,51,52,53)(54,55)(56,57,58,59,60,61)(62,63)(64,65)/F:32,33,34,35,23,40,41,21,22,38,39,42,43,19,20,36,37,3,4,1,2,26,27,28,29,44,45,5,6,12,11,7,8,9,10,13,14,15,16,17,18,24,25,30,31,46,49,47,48,51,52,53,54,55,56,61,59,60,50,57,58,62,63,65,64/E:(1,2)(3,4)(22,23)(24,25)(38,39)(40,41)(50,51)(52,53)(57,58)(59,60,61)/CRV:47+1,59-1,64.6,65.6/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;;;;;w13;s14;s19;w20;w21s22;;;s15;s16s26;s17;s18s28;s7s13;s8s14;s30;s30;s31;s31;s24;s25;s36;s37;s38;s39;s40;s41;s42;s43;s9s13s44;s15s16;s17s18;s10d14s45;;d15;d16;d17;d18;d24;d25;;;;;;s24s47;s25s48;s11s50d57d58;s12d59d60s61;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s61;/rC:.868,1.5138,0;10.9955,5.3383,0;0,1.0058,0;10.9896,6.3441,0;.868,-.4978,0;9.2534,6.3441,0;1.736,-.0012,0;9.2495,5.3441,0;1.736,1.0058,0;10.1216,4.8406,0;10.1185,6.847,0;;3.2858,.5023,0;8.9106,3.7502,0;5.1385,9.0284,0;3.5988,9.5313,0;15.3681,-2.1173,0;16.5735,-1.0353,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;4.5478,7.0233,0;13.9269,-.6032,0;5.1427,10.0284,0;4.1906,10.3393,0;16.232,-2.6209,0;16.9773,-1.9519,0;2.6938,-.3125,0;8.501,4.6703,0;3.5598,-.8125,0;1.9819,-1.9112,0;6.9854,3.7954,0;7.4724,6.0862,0;4.2388,6.0722,0;13.2578,.1399,0;3.9298,5.1211,0;12.5886,.8831,0;3.6208,4.1701,0;11.9195,1.6262,0;3.3118,3.219,0;11.2504,2.3693,0;3.0028,2.268,0;10.5812,3.1125,0;2.6938,1.3169,0;4.1877,8.7175,0;15.5742,-1.1384,0;9.9121,3.8556,0;10.1156,8.847,0;5.9469,8.4398,0;2.5988,9.5342,0;14.4541,-2.5231,0;17.076,-.1708,0;5.526,7.2312,0;13.6179,-1.5543,0;9.1171,7.8455,0;11.1171,7.8484,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;3.8787,7.7664,0;14.9051,-.3953,0;10.1171,7.847,0;-.8653,-.5013,0;.868,2.0138,0;11.4285,5.0883,0;-.4337,1.2545,0;11.4218,6.5953,0;.8677,-.9978,0;8.8205,6.5944,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;5.2478,10.5172,0;5.6397,9.9745,0;3.7584,10.5906,0;4.3951,10.7956,0;16.6028,-2.9563,0;15.9368,-3.0244,0;17.4111,-1.7032,0;17.2702,-2.3571,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;6.7354,4.2284,0;7.2354,3.3623,0;6.5524,3.5454,0;7.0679,5.7923,0;7.877,6.38,0;7.1786,6.4907,0;4.7144,5.9177,0;3.7633,6.2267,0;12.8862,-.1946,0;13.6293,.4745,0;4.4054,4.9666,0;3.4543,5.2756,0;12.2171,.5485,0;12.9602,1.2176,0;4.0963,4.0156,0;3.1453,4.3246,0;11.5479,1.2916,0;12.2911,1.9608,0;3.7873,3.0645,0;2.8363,3.3735,0;10.8788,2.0348,0;11.6219,2.7039,0;3.4783,2.1135,0;2.5273,2.4225,0;10.2096,2.7779,0;10.9528,3.447,0;-1.7299,-1.5025,0;
Duplicates	ChEBI38039_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t0.sdf