CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38039_t1 (12218)

Formula C₄₅H₅₁N₄O₁₄S₂

MW 936.04

InChIKey JPUZEEFNFMRLQY-PHQWMFHYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 118

Number_Heavy_Atoms 65

Number_Rings 6

Number_Bonds 123

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 18

HB_Donor 6

HB_Acceptor 12

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 4.21

logP 8.3927

PSA 284.48

MR 249.812

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.52165

PM7_Total_Energy_ev -11443.46424

PM7_Electronic_Energy_ev -143568.51193

PM7_Dipole_Debye 20.08166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.417

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 807.98

PM7_COSMO_Volue_cubic_ang 1085.18

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 6.417

PM7_Energy_Gap_ev 5.735

PM7_Global_Hardness_ev 2.8675

PM7_Global_Softness_ev 0.34873583260680036

PM7_Chemical_Potential_ev -3.5495

PM7_Electronigativity_ev 3.5495

PM7_Back_Donation_Energy_ev -0.716875

PM7_Electrophilicity_ev 2.1968527027027025

OPENEYE_Name (2~{Z})-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-2-[(2~{E},4~{E})-5-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-indoline-5-sulfonate

SMILES c1cc(cc2c1[N+](=C(C2(C)C)C=CC=CC=C3C(c4cc(ccc4N3CCCCCC(=O)On5c(ccc5O)O)S(=O)(=O)[O-])(C)C)CCCCCC(=O)On6c(ccc6O)O)S(=O)(=O)[O-]

Canonical_SMILES O=C(On1c(O)ccc1O)CCCCCN1/C(=CC=CC=CC2=[N](CCCCCC(=O)On3c(O)ccc3O)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/h5,8-9,14-15,18-25,28-29H,6-7,10-13,16-17,26-27H2,1-4H3,(H5-,50,51,52,53,56,57,58,59,60,61)/p-1/fC45H51N4O14S2/h50-53H/q-1

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/h5,8-9,14-15,18-25,28-29,50-53H,6-7,10-13,16-17,26-27H2,1-4H3,(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:m/E:m/CRV:46+1,58-1,64.6,65.6/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;;;;;s13;w14;w19;s20;s21w22;;;d15;d16s26;d17;d18s28;s7s13;s8s14;s30;s30;s31;s31;s24;s25;s36;s37;s38;s39;s40;s41;s42;s43;s9d13s44;s15s16;s17s18;s10s14s45;;s15;s16;s17;s18;d24;d25;;;;;;s24s47;s25s48;s11s50d57d58;s12d59d60s61;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s26;s27;s28;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;s51;s52;s53;s54;/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;5.548,10.3211,0;4.0374,10.8152,0;16.2828,-3.1183,0;17.466,-2.0572,0;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;6.4039,8.6426,0;2.3475,9.1019,0;14.4013,-3.0203,0;16.8273,.263,0;

Duplicates ChEBI38039_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t1.sdf

Formula	C₄₅H₅₁N₄O₁₄S₂
MW	936.04
InChIKey	JPUZEEFNFMRLQY-PHQWMFHYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	118
Number_Heavy_Atoms	65
Number_Rings	6
Number_Bonds	123
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	18
HB_Donor	6
HB_Acceptor	12
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	4.21
logP	8.3927
PSA	284.48
MR	249.812
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.52165
PM7_Total_Energy_ev	-11443.46424
PM7_Electronic_Energy_ev	-143568.51193
PM7_Dipole_Debye	20.08166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.417
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	807.98
PM7_COSMO_Volue_cubic_ang	1085.18
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	6.417
PM7_Energy_Gap_ev	5.735
PM7_Global_Hardness_ev	2.8675
PM7_Global_Softness_ev	0.34873583260680036
PM7_Chemical_Potential_ev	-3.5495
PM7_Electronigativity_ev	3.5495
PM7_Back_Donation_Energy_ev	-0.716875
PM7_Electrophilicity_ev	2.1968527027027025
OPENEYE_Name	(2~{Z})-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-2-[(2~{E},4~{E})-5-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-indoline-5-sulfonate
SMILES	c1cc(cc2c1[N+](=C(C2(C)C)C=CC=CC=C3C(c4cc(ccc4N3CCCCCC(=O)On5c(ccc5O)O)S(=O)(=O)[O-])(C)C)CCCCCC(=O)On6c(ccc6O)O)S(=O)(=O)[O-]
Canonical_SMILES	O=C(On1c(O)ccc1O)CCCCCN1/C(=CC=CC=CC2=[N](CCCCCC(=O)On3c(O)ccc3O)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/h5,8-9,14-15,18-25,28-29H,6-7,10-13,16-17,26-27H2,1-4H3,(H5-,50,51,52,53,56,57,58,59,60,61)/p-1/fC45H51N4O14S2/h50-53H/q-1
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/h5,8-9,14-15,18-25,28-29,50-53H,6-7,10-13,16-17,26-27H2,1-4H3,(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:m/E:m/CRV:46+1,58-1,64.6,65.6/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;;;;;s13;w14;w19;s20;s21w22;;;d15;d16s26;d17;d18s28;s7s13;s8s14;s30;s30;s31;s31;s24;s25;s36;s37;s38;s39;s40;s41;s42;s43;s9d13s44;s15s16;s17s18;s10s14s45;;s15;s16;s17;s18;d24;d25;;;;;;s24s47;s25s48;s11s50d57d58;s12d59d60s61;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s26;s27;s28;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;s51;s52;s53;s54;/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;5.548,10.3211,0;4.0374,10.8152,0;16.2828,-3.1183,0;17.466,-2.0572,0;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;6.4039,8.6426,0;2.3475,9.1019,0;14.4013,-3.0203,0;16.8273,.263,0;
Duplicates	ChEBI38039_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38039_t1.sdf