CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38045_t1 (12225)

Formula C₃₅H₄₀N₃O₁₀S₂

MW 726.84

InChIKey XVLPCZMTVLNZFI-GQKSXQPZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 92

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.82

logP 7.4279

PSA 212.79

MR 197.243

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.03564

PM7_Total_Energy_ev -8702.43198

PM7_Electronic_Energy_ev -103421.78044

PM7_Dipole_Debye 14.24435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.049

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 563.25

PM7_COSMO_Volue_cubic_ang 826.94

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 6.049

PM7_Energy_Gap_ev 5.435

PM7_Global_Hardness_ev 2.7175

PM7_Global_Softness_ev 0.36798528058877644

PM7_Chemical_Potential_ev -3.3315

PM7_Electronigativity_ev 3.3315

PM7_Back_Donation_Energy_ev -0.679375

PM7_Electrophilicity_ev 2.042114489420423

OPENEYE_Name (2~{E})-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]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate

SMILES c1cc(cc2c1N(C(=CC=CC3=[N+](c4ccc(cc4C3(C)C)S(=O)(=O)[O-])CCCCCC(=O)On5c(ccc5O)O)C2(C)C)CC)S(=O)(=O)[O-]

Canonical_SMILES CCN1c2ccc(cc2C(/C/1=CC=CC1=[N](CCCCCC(=O)On2c(O)ccc2O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O

InChI 1/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-19,21-22H,6-9,13,20H2,1-5H3,(H3-,39,40,42,43,44,45,46,47)/p-1/fC35H40N3O10S2/h39-40H/q-1

InChI_3D 1S/C35H42N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-19,21-22,39-40H,6-9,13,20H2,1-5H3,(H,42,43,44)(H,45,46,47)/b12-10+,29-11+

AuxInfo 1/2/N:29,25,26,27,28,34,32,31,33,19,17,18,30,3,4,1,2,21,22,35,5,6,11,12,7,8,9,10,13,14,15,16,20,23,24,36,38,37,41,42,43,39,44,45,40,46,47,48,49,50/E:(2,3)(4,5)(18,19)(31,32)(39,40)(42,43,44)(45,46,47)/F:m/E:m/CRV:37+1,45-1,49.6,50.6/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;;;w13;s14;s17w18;;d15;d16s21;s7s13;s8s14;s23;s23;s24;s24;;s20;s30;s31;s32;s29;s33;s9s13s34;s15s16;s10d14s35;;;s15;s16;d20;;;;;s20s37;s11s39d44d45;s12s40d46d47;s1;s2;s3;s4;s5;s6;s17;s18;s19;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;s42;/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;13.8681,-2.9835,0;15.0735,-1.9014,0;5.0358,.5024,0;6.5357,1.3685,0;5.5357,1.3685,0;12.427,-1.4693,0;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;3.5436,3.9323,0;11.7578,-.7262,0;11.0887,.017,0;10.4195,.7601,0;9.7504,1.5032,0;3.2346,2.9813,0;9.0813,2.2464,0;2.6938,1.3169,0;14.0742,-2.0045,0;8.4121,2.9895,0;-1.7306,-1.0025,0;8.6157,7.9808,0;12.9542,-3.3892,0;15.5761,-1.0369,0;12.118,-2.4204,0;-.3641,-1.3666,0;-1.3666,.3641,0;7.6171,6.9794,0;9.6171,6.9823,0;13.4051,-1.2614,0;-.8653,-.5013,0;8.6171,6.9808,0;.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;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;3.068,4.0868,0;4.0191,3.7778,0;3.6981,4.4078,0;11.3863,-1.0608,0;12.1294,-.3916,0;10.7171,-.3176,0;11.4603,.3515,0;10.048,.4255,0;10.7911,1.0947,0;9.3788,1.1687,0;10.122,1.8378,0;3.7101,2.8268,0;2.759,3.1358,0;8.7097,1.9118,0;9.4528,2.5809,0;12.9013,-3.8864,0;15.3273,-.6031,0;

Duplicates ChEBI38045_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38045_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38045_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38045_t1.sdf

Formula	C₃₅H₄₀N₃O₁₀S₂
MW	726.84
InChIKey	XVLPCZMTVLNZFI-GQKSXQPZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	92
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.82
logP	7.4279
PSA	212.79
MR	197.243
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.03564
PM7_Total_Energy_ev	-8702.43198
PM7_Electronic_Energy_ev	-103421.78044
PM7_Dipole_Debye	14.24435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.049
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	563.25
PM7_COSMO_Volue_cubic_ang	826.94
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	6.049
PM7_Energy_Gap_ev	5.435
PM7_Global_Hardness_ev	2.7175
PM7_Global_Softness_ev	0.36798528058877644
PM7_Chemical_Potential_ev	-3.3315
PM7_Electronigativity_ev	3.3315
PM7_Back_Donation_Energy_ev	-0.679375
PM7_Electrophilicity_ev	2.042114489420423
OPENEYE_Name	(2~{E})-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]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate
SMILES	c1cc(cc2c1N(C(=CC=CC3=[N+](c4ccc(cc4C3(C)C)S(=O)(=O)[O-])CCCCCC(=O)On5c(ccc5O)O)C2(C)C)CC)S(=O)(=O)[O-]
Canonical_SMILES	CCN1c2ccc(cc2C(/C/1=CC=CC1=[N](CCCCCC(=O)On2c(O)ccc2O)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O
InChI	1/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-19,21-22H,6-9,13,20H2,1-5H3,(H3-,39,40,42,43,44,45,46,47)/p-1/fC35H40N3O10S2/h39-40H/q-1
InChI_3D	1S/C35H42N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-19,21-22,39-40H,6-9,13,20H2,1-5H3,(H,42,43,44)(H,45,46,47)/b12-10+,29-11+
AuxInfo	1/2/N:29,25,26,27,28,34,32,31,33,19,17,18,30,3,4,1,2,21,22,35,5,6,11,12,7,8,9,10,13,14,15,16,20,23,24,36,38,37,41,42,43,39,44,45,40,46,47,48,49,50/E:(2,3)(4,5)(18,19)(31,32)(39,40)(42,43,44)(45,46,47)/F:m/E:m/CRV:37+1,45-1,49.6,50.6/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;;;w13;s14;s17w18;;d15;d16s21;s7s13;s8s14;s23;s23;s24;s24;;s20;s30;s31;s32;s29;s33;s9s13s34;s15s16;s10d14s35;;;s15;s16;d20;;;;;s20s37;s11s39d44d45;s12s40d46d47;s1;s2;s3;s4;s5;s6;s17;s18;s19;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;s42;/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;13.8681,-2.9835,0;15.0735,-1.9014,0;5.0358,.5024,0;6.5357,1.3685,0;5.5357,1.3685,0;12.427,-1.4693,0;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;3.5436,3.9323,0;11.7578,-.7262,0;11.0887,.017,0;10.4195,.7601,0;9.7504,1.5032,0;3.2346,2.9813,0;9.0813,2.2464,0;2.6938,1.3169,0;14.0742,-2.0045,0;8.4121,2.9895,0;-1.7306,-1.0025,0;8.6157,7.9808,0;12.9542,-3.3892,0;15.5761,-1.0369,0;12.118,-2.4204,0;-.3641,-1.3666,0;-1.3666,.3641,0;7.6171,6.9794,0;9.6171,6.9823,0;13.4051,-1.2614,0;-.8653,-.5013,0;8.6171,6.9808,0;.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;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;3.068,4.0868,0;4.0191,3.7778,0;3.6981,4.4078,0;11.3863,-1.0608,0;12.1294,-.3916,0;10.7171,-.3176,0;11.4603,.3515,0;10.048,.4255,0;10.7911,1.0947,0;9.3788,1.1687,0;10.122,1.8378,0;3.7101,2.8268,0;2.759,3.1358,0;8.7097,1.9118,0;9.4528,2.5809,0;12.9013,-3.8864,0;15.3273,-.6031,0;
Duplicates	ChEBI38045_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38045_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38045_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38045_t1.sdf