CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110700_p7 (11576)

Formula C₃₁H₃₅FN₂O₇S

MW 598.69

InChIKey QTVSQTWJVXHECP-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 5.8792

PSA 115.19

MR 160.257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.23397

PM7_Total_Energy_ev -7358.69878

PM7_Electronic_Energy_ev -75667.61119

PM7_Dipole_Debye 18.31088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 553.05

PM7_COSMO_Volue_cubic_ang 698.49

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 2.7055649280086933

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxy-phenyl)pyrrolidin-1-ium-3-carboxylate

SMILES c1ccc(cc1)CS(=O)(=O)N(CCC)CC[NH+]2CC(C(C2c3ccc(c(c3)F)OC)C(=O)[O-])c4ccc5c(c4)OCO5

Canonical_SMILES CCCN(S(=O)(=O)Cc1ccccc1)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/f/h33H

InChI_3D 1S/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/p+1/t24-,29-,30+/m1/s1

AuxInfo 1/1/N:25,26,28,1,2,3,6,7,4,5,9,8,30,29,31,11,10,20,27,21,14,12,13,22,18,17,15,16,24,23,19,41,32,33,34,39,35,36,40,37,38,42/E:(5,6)(7,8)(35,36)(37,38)/F:m/E:m/CRV:42.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4d10;s5d11;d6s7;s8;s10d15;s9;s11d17;;;;s12s20;s13;s19s22s23;;;s14;s25;;s28;s29;s20s23s29;s30s31;d19;;;s15s21;s16s21;s19;s17s26;s18;s27s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:-6.9131,3.2716,0;-6.6089,4.2242,0;-6.2445,2.5279,0;-2.3851,.3868,0;1.6921,3.3337,0;-5.6261,4.4354,0;-5.2617,2.7391,0;-3.3701,.1838,0;2.1892,4.2014,0;-2.0246,-1.3116,0;3.1951,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;-4.9476,3.6939,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.1944,4.2018,0;3.7025,3.3345,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-1.0936,7.1791,0;3.1887,5.9338,0;-3.9699,3.9039,0;-1.4006,6.2274,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6915,5.0695,0;4.7025,3.3349,0;-2.9922,4.1139,0;-7.402,3.1666,0;-6.9448,4.5946,0;-6.3987,2.0523,0;-2.2291,.8619,0;1.1921,3.3335,0;-5.4741,4.9117,0;-4.9275,2.3672,0;-3.7046,.5555,0;1.9384,4.634,0;-1.69,-1.6831,0;3.444,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7565,5.6824,0;3.6208,6.1853,0;2.9372,6.366,0;-4.0749,4.3927,0;-3.8648,3.415,0;-.9247,6.0739,0;-1.8764,6.3809,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates CHEMBL110700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p7.sdf

Formula	C₃₁H₃₅FN₂O₇S
MW	598.69
InChIKey	QTVSQTWJVXHECP-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	5.8792
PSA	115.19
MR	160.257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.23397
PM7_Total_Energy_ev	-7358.69878
PM7_Electronic_Energy_ev	-75667.61119
PM7_Dipole_Debye	18.31088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	553.05
PM7_COSMO_Volue_cubic_ang	698.49
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	2.7055649280086933
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(3-fluoro-4-methoxy-phenyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1ccc(cc1)CS(=O)(=O)N(CCC)CC[NH+]2CC(C(C2c3ccc(c(c3)F)OC)C(=O)[O-])c4ccc5c(c4)OCO5
Canonical_SMILES	CCCN(S(=O)(=O)Cc1ccccc1)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/f/h33H
InChI_3D	1S/C31H35FN2O7S/c1-3-13-34(42(37,38)19-21-7-5-4-6-8-21)15-14-33-18-24(22-9-12-27-28(17-22)41-20-40-27)29(31(35)36)30(33)23-10-11-26(39-2)25(32)16-23/h4-12,16-17,24,29-30H,3,13-15,18-20H2,1-2H3,(H,35,36)/p+1/t24-,29-,30+/m1/s1
AuxInfo	1/1/N:25,26,28,1,2,3,6,7,4,5,9,8,30,29,31,11,10,20,27,21,14,12,13,22,18,17,15,16,24,23,19,41,32,33,34,39,35,36,40,37,38,42/E:(5,6)(7,8)(35,36)(37,38)/F:m/E:m/CRV:42.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s4d10;s5d11;d6s7;s8;s10d15;s9;s11d17;;;;s12s20;s13;s19s22s23;;;s14;s25;;s28;s29;s20s23s29;s30s31;d19;;;s15s21;s16s21;s19;s17s26;s18;s27s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:-6.9131,3.2716,0;-6.6089,4.2242,0;-6.2445,2.5279,0;-2.3851,.3868,0;1.6921,3.3337,0;-5.6261,4.4354,0;-5.2617,2.7391,0;-3.3701,.1838,0;2.1892,4.2014,0;-2.0246,-1.3116,0;3.1951,2.4668,0;-1.7124,-.3609,0;2.1899,2.4664,0;-4.9476,3.6939,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.1944,4.2018,0;3.7025,3.3345,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-1.0936,7.1791,0;3.1887,5.9338,0;-3.9699,3.9039,0;-1.4006,6.2274,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2022,5.0916,0;-2.7821,3.1362,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6915,5.0695,0;4.7025,3.3349,0;-2.9922,4.1139,0;-7.402,3.1666,0;-6.9448,4.5946,0;-6.3987,2.0523,0;-2.2291,.8619,0;1.1921,3.3335,0;-5.4741,4.9117,0;-4.9275,2.3672,0;-3.7046,.5555,0;1.9384,4.634,0;-1.69,-1.6831,0;3.444,2.0331,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7565,5.6824,0;3.6208,6.1853,0;2.9372,6.366,0;-4.0749,4.3927,0;-3.8648,3.415,0;-.9247,6.0739,0;-1.8764,6.3809,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	CHEMBL110700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110700_p7.sdf