CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37990_t1 (12205)

Formula C₄₃H₄₉N₄O₁₄S₂

MW 910

InChIKey DWASJMNVTRMVIJ-PNRXBFHUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 114

Number_Heavy_Atoms 63

Number_Rings 6

Number_Bonds 119

Rotat_Bonds 26

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 3.46

logP 7.8365

PSA 284.48

MR 240.672

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.66403

PM7_Total_Energy_ev -11171.48088

PM7_Electronic_Energy_ev -147405.86196

PM7_Dipole_Debye 22.37724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.438

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 709.31

PM7_COSMO_Volue_cubic_ang 1059.64

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 6.438

PM7_Energy_Gap_ev 6.079

PM7_Global_Hardness_ev 3.0395

PM7_Global_Softness_ev 0.3290014805066623

PM7_Chemical_Potential_ev -3.3985

PM7_Electronigativity_ev 3.3985

PM7_Back_Donation_Energy_ev -0.759875

PM7_Electrophilicity_ev 1.8999510199045895

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

SMILES c1cc(cc2c1[N+](=C(C2(C)C)C=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)CCCCCN1c2ccc(cc2C(/C/1=C/C=C/C1=[N](CCCCCC(=O)On2c(O)ccc2O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O

InChI 1/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-23,26-27H,5-10,14-15,24-25H2,1-4H3,(H5-,48,49,50,51,54,55,56,57,58,59)/p-1/fC43H49N4O14S2/h48-51H/q-1

InChI_3D 1S/C43H51N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-23,26-27,48-51H,5-10,14-15,24-25H2,1-4H3,(H,54,55,56)(H,57,58,59)/b12-11+,35-13-

AuxInfo 1/2/N:30,31,32,33,38,39,36,37,40,41,21,19,20,34,35,3,4,1,2,24,25,26,27,42,43,5,6,12,11,7,8,9,10,13,14,15,16,17,18,22,23,28,29,44,47,45,46,49,50,51,52,53,54,57,58,59,48,55,56,60,61,63,62/E:(1,2,3,4)(5,6)(7,8)(9,10)(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)/F:m/E:m/CRV:44+1,56-1,62.6,63.6/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;;;;;s13;w14;w19s20;;;d15;d16s24;d17;d18s26;s7s13;s8s14;s28;s28;s29;s29;s22;s23;s34;s35;s36;s37;s38;s39;s40;s41;s9d13s42;s15s16;s17s18;s10s14s43;;s15;s16;s17;s18;d22;d23;;;;;;s22s45;s23s46;s11s48d55d56;s12d57d58s59;s1;s2;s3;s4;s5;s6;s19;s20;s21;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s49;s50;s51;s52;/rC:.868,1.5138,0;9.4955,4.4722,0;0,1.0058,0;9.4896,5.4779,0;.868,-.4978,0;7.7534,5.478,0;1.736,-.0012,0;7.7495,4.478,0;1.736,1.0058,0;8.6216,3.9745,0;8.6186,5.9808,0;;3.2858,.5023,0;7.4107,2.8841,0;5.1385,9.0284,0;3.5988,9.5313,0;13.8681,-2.9835,0;15.0735,-1.9014,0;5.0358,.5024,0;6.5357,1.3685,0;5.5357,1.3685,0;4.5478,7.0233,0;12.427,-1.4693,0;5.1427,10.0284,0;4.1906,10.3393,0;14.732,-3.487,0;15.4773,-2.818,0;2.6938,-.3125,0;7.001,3.8042,0;3.5598,-.8125,0;1.9819,-1.9112,0;6.135,3.3042,0;5.9725,5.22,0;4.2388,6.0722,0;11.7578,-.7262,0;3.9298,5.1211,0;11.0887,.017,0;3.6208,4.1701,0;10.4195,.7601,0;3.3118,3.219,0;9.7504,1.5032,0;3.0028,2.268,0;9.0813,2.2464,0;2.6938,1.3169,0;4.1877,8.7175,0;14.0742,-2.0045,0;8.4121,2.9895,0;8.6157,7.9808,0;5.9469,8.4398,0;2.5988,9.5342,0;12.9542,-3.3892,0;15.5761,-1.0369,0;5.526,7.2312,0;12.118,-2.4204,0;7.6171,6.9794,0;9.6171,6.9823,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;3.8787,7.7664,0;13.4051,-1.2614,0;8.6171,6.9808,0;-.8653,-.5013,0;.868,2.0138,0;9.9286,4.2222,0;-.4337,1.2545,0;9.9219,5.7292,0;.8677,-.9978,0;7.3206,5.7283,0;5.2858,.0694,0;6.7858,.9355,0;5.2857,1.8015,0;5.548,10.3211,0;4.0374,10.8152,0;14.7829,-3.9844,0;15.9661,-2.9233,0;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;5.885,3.7372,0;6.385,2.8712,0;5.702,3.0542,0;5.568,4.9262,0;6.377,5.5139,0;5.6786,5.6246,0;4.7144,5.9177,0;3.7633,6.2267,0;11.3863,-1.0608,0;12.1294,-.3916,0;4.4054,4.9666,0;3.4543,5.2756,0;10.7171,-.3176,0;11.4603,.3515,0;4.0963,4.0156,0;3.1453,4.3246,0;10.048,.4255,0;10.7911,1.0947,0;3.7873,3.0645,0;2.8363,3.3735,0;9.3788,1.1687,0;10.122,1.8378,0;3.4783,2.1135,0;2.5273,2.4225,0;8.7097,1.9118,0;9.4528,2.5809,0;6.4039,8.6426,0;2.3475,9.1019,0;12.9013,-3.8864,0;15.3273,-.6031,0;

Duplicates ChEBI37990_t1;ChEBI38046_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37990_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37990_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37990_t1.sdf

Formula	C₄₃H₄₉N₄O₁₄S₂
MW	910
InChIKey	DWASJMNVTRMVIJ-PNRXBFHUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	114
Number_Heavy_Atoms	63
Number_Rings	6
Number_Bonds	119
Rotat_Bonds	26
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	3.46
logP	7.8365
PSA	284.48
MR	240.672
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.66403
PM7_Total_Energy_ev	-11171.48088
PM7_Electronic_Energy_ev	-147405.86196
PM7_Dipole_Debye	22.37724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.438
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	709.31
PM7_COSMO_Volue_cubic_ang	1059.64
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	6.438
PM7_Energy_Gap_ev	6.079
PM7_Global_Hardness_ev	3.0395
PM7_Global_Softness_ev	0.3290014805066623
PM7_Chemical_Potential_ev	-3.3985
PM7_Electronigativity_ev	3.3985
PM7_Back_Donation_Energy_ev	-0.759875
PM7_Electrophilicity_ev	1.8999510199045895
OPENEYE_Name	(2~{Z})-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-2-[(~{E})-3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indoline-5-sulfonate
SMILES	c1cc(cc2c1[N+](=C(C2(C)C)C=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)CCCCCN1c2ccc(cc2C(/C/1=C/C=C/C1=[N](CCCCCC(=O)On2c(O)ccc2O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O
InChI	1/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-23,26-27H,5-10,14-15,24-25H2,1-4H3,(H5-,48,49,50,51,54,55,56,57,58,59)/p-1/fC43H49N4O14S2/h48-51H/q-1
InChI_3D	1S/C43H51N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-23,26-27,48-51H,5-10,14-15,24-25H2,1-4H3,(H,54,55,56)(H,57,58,59)/b12-11+,35-13-
AuxInfo	1/2/N:30,31,32,33,38,39,36,37,40,41,21,19,20,34,35,3,4,1,2,24,25,26,27,42,43,5,6,12,11,7,8,9,10,13,14,15,16,17,18,22,23,28,29,44,47,45,46,49,50,51,52,53,54,57,58,59,48,55,56,60,61,63,62/E:(1,2,3,4)(5,6)(7,8)(9,10)(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)/F:m/E:m/CRV:44+1,56-1,62.6,63.6/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s4d6;s3d5;;;;;;;s13;w14;w19s20;;;d15;d16s24;d17;d18s26;s7s13;s8s14;s28;s28;s29;s29;s22;s23;s34;s35;s36;s37;s38;s39;s40;s41;s9d13s42;s15s16;s17s18;s10s14s43;;s15;s16;s17;s18;d22;d23;;;;;;s22s45;s23s46;s11s48d55d56;s12d57d58s59;s1;s2;s3;s4;s5;s6;s19;s20;s21;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s49;s50;s51;s52;/rC:.868,1.5138,0;9.4955,4.4722,0;0,1.0058,0;9.4896,5.4779,0;.868,-.4978,0;7.7534,5.478,0;1.736,-.0012,0;7.7495,4.478,0;1.736,1.0058,0;8.6216,3.9745,0;8.6186,5.9808,0;;3.2858,.5023,0;7.4107,2.8841,0;5.1385,9.0284,0;3.5988,9.5313,0;13.8681,-2.9835,0;15.0735,-1.9014,0;5.0358,.5024,0;6.5357,1.3685,0;5.5357,1.3685,0;4.5478,7.0233,0;12.427,-1.4693,0;5.1427,10.0284,0;4.1906,10.3393,0;14.732,-3.487,0;15.4773,-2.818,0;2.6938,-.3125,0;7.001,3.8042,0;3.5598,-.8125,0;1.9819,-1.9112,0;6.135,3.3042,0;5.9725,5.22,0;4.2388,6.0722,0;11.7578,-.7262,0;3.9298,5.1211,0;11.0887,.017,0;3.6208,4.1701,0;10.4195,.7601,0;3.3118,3.219,0;9.7504,1.5032,0;3.0028,2.268,0;9.0813,2.2464,0;2.6938,1.3169,0;4.1877,8.7175,0;14.0742,-2.0045,0;8.4121,2.9895,0;8.6157,7.9808,0;5.9469,8.4398,0;2.5988,9.5342,0;12.9542,-3.3892,0;15.5761,-1.0369,0;5.526,7.2312,0;12.118,-2.4204,0;7.6171,6.9794,0;9.6171,6.9823,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;3.8787,7.7664,0;13.4051,-1.2614,0;8.6171,6.9808,0;-.8653,-.5013,0;.868,2.0138,0;9.9286,4.2222,0;-.4337,1.2545,0;9.9219,5.7292,0;.8677,-.9978,0;7.3206,5.7283,0;5.2858,.0694,0;6.7858,.9355,0;5.2857,1.8015,0;5.548,10.3211,0;4.0374,10.8152,0;14.7829,-3.9844,0;15.9661,-2.9233,0;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;5.885,3.7372,0;6.385,2.8712,0;5.702,3.0542,0;5.568,4.9262,0;6.377,5.5139,0;5.6786,5.6246,0;4.7144,5.9177,0;3.7633,6.2267,0;11.3863,-1.0608,0;12.1294,-.3916,0;4.4054,4.9666,0;3.4543,5.2756,0;10.7171,-.3176,0;11.4603,.3515,0;4.0963,4.0156,0;3.1453,4.3246,0;10.048,.4255,0;10.7911,1.0947,0;3.7873,3.0645,0;2.8363,3.3735,0;9.3788,1.1687,0;10.122,1.8378,0;3.4783,2.1135,0;2.5273,2.4225,0;8.7097,1.9118,0;9.4528,2.5809,0;6.4039,8.6426,0;2.3475,9.1019,0;12.9013,-3.8864,0;15.3273,-.6031,0;
Duplicates	ChEBI37990_t1;ChEBI38046_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37990_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37990_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37990_t1.sdf