CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109644_p0 (10374)

Formula C₃₀H₄₁FN₂O₇S

MW 592.72

InChIKey WELUHUKTVXHVBY-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 9

HB_Donor 1

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 2.32

logP 6.0451

PSA 113.99

MR 158.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.04038

PM7_Total_Energy_ev -7319.48168

PM7_Electronic_Energy_ev -73963.79113

PM7_Dipole_Debye 2.94691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 580.37

PM7_COSMO_Volue_cubic_ang 709.57

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.2834027809436974

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(c(c4)F)OC)CCN(CCC)S(=O)(=O)CCCCCC)OCO2

Canonical_SMILES CCCN(S(=O)(=O)CCCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C30H41FN2O7S/c1-4-6-7-8-16-41(36,37)33(13-5-2)15-14-32-19-23(21-9-12-26-27(18-21)40-20-39-26)28(30(34)35)29(32)22-10-11-25(38-3)24(31)17-22/h9-12,17-18,23,28-29H,4-8,13-16,19-20H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H41FN2O7S/c1-4-6-7-8-16-41(36,37)33(13-5-2)15-14-32-19-23(21-9-12-26-27(18-21)40-20-39-26)28(30(34)35)29(32)22-10-11-25(38-3)24(31)17-22/h9-12,17-18,23,28-29H,4-8,13-16,19-20H2,1-3H3,(H,34,35)/t23-,28-,29+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,26,1,2,4,3,28,27,29,30,6,5,14,15,7,8,16,12,11,9,10,18,17,13,40,31,32,33,38,34,35,39,36,37,41/E:(34,35)(36,37)/F:19,20,21,22,23,24,25,26,1,2,4,3,28,27,29,30,6,5,14,15,7,8,16,12,11,9,10,18,17,13,40,31,32,38,33,34,35,39,36,37,41/E:(36,37)/CRV:41.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;;s19;s20;s22;s24;s25;;s23;s27;s26;s14s17s27;s28s29;d13;;;s9s15;s10s15;s13;s11s21;s12;s30s32d34d35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;/rC:-2.3851,.3868,0;3.015,-.7574,0;-3.3701,.1838,0;3.9261,-1.1697,0;-2.0246,-1.3116,0;3.7259,.8255,0;-1.7124,-.3609,0;2.9108,.2372,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.7412,-.5814,0;4.6452,.4191,0;.8172,-1.7403,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-5.5713,8.0333,0;3.092,6.0466,0;5.7506,-1.9889,0;-4.7045,7.5347,0;2.2267,5.5452,0;-3.8377,7.036,0;-2.9709,6.5373,0;-2.1042,6.0386,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-1.2374,5.5399,0;.5008,1.5426,0;.4962,4.5426,0;-.0967,-2.1463,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;1.6257,-2.3287,0;5.6522,-.9938,0;5.4561,1.0043,0;-.3706,5.0413,0;-2.2291,.8619,0;2.6096,-1.05,0;-3.7046,.5555,0;3.976,-1.6672,0;-1.69,-1.6831,0;3.6737,1.3227,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-5.322,8.4667,0;-5.8206,7.5999,0;-6.0047,8.2827,0;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;5.2531,-2.0381,0;6.2482,-1.9397,0;5.7999,-2.4865,0;-4.9539,7.1013,0;-4.4552,7.968,0;2.4774,5.1126,0;1.9761,5.9779,0;-4.0871,6.6026,0;-3.5884,7.4694,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-1.8548,6.472,0;-2.3535,5.6052,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;-.988,5.9733,0;-1.4867,5.1066,0;1.5731,-2.8259,0;

Duplicates CHEMBL109644_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109644_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109644_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109644_p0.sdf

Formula	C₃₀H₄₁FN₂O₇S
MW	592.72
InChIKey	WELUHUKTVXHVBY-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	9
HB_Donor	1
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	2.32
logP	6.0451
PSA	113.99
MR	158.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.04038
PM7_Total_Energy_ev	-7319.48168
PM7_Electronic_Energy_ev	-73963.79113
PM7_Dipole_Debye	2.94691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	580.37
PM7_COSMO_Volue_cubic_ang	709.57
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.2834027809436974
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(c(c4)F)OC)CCN(CCC)S(=O)(=O)CCCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C30H41FN2O7S/c1-4-6-7-8-16-41(36,37)33(13-5-2)15-14-32-19-23(21-9-12-26-27(18-21)40-20-39-26)28(30(34)35)29(32)22-10-11-25(38-3)24(31)17-22/h9-12,17-18,23,28-29H,4-8,13-16,19-20H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H41FN2O7S/c1-4-6-7-8-16-41(36,37)33(13-5-2)15-14-32-19-23(21-9-12-26-27(18-21)40-20-39-26)28(30(34)35)29(32)22-10-11-25(38-3)24(31)17-22/h9-12,17-18,23,28-29H,4-8,13-16,19-20H2,1-3H3,(H,34,35)/t23-,28-,29+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,26,1,2,4,3,28,27,29,30,6,5,14,15,7,8,16,12,11,9,10,18,17,13,40,31,32,33,38,34,35,39,36,37,41/E:(34,35)(36,37)/F:19,20,21,22,23,24,25,26,1,2,4,3,28,27,29,30,6,5,14,15,7,8,16,12,11,9,10,18,17,13,40,31,32,38,33,34,35,39,36,37,41/E:(36,37)/CRV:41.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;;s19;s20;s22;s24;s25;;s23;s27;s26;s14s17s27;s28s29;d13;;;s9s15;s10s15;s13;s11s21;s12;s30s32d34d35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;/rC:-2.3851,.3868,0;3.015,-.7574,0;-3.3701,.1838,0;3.9261,-1.1697,0;-2.0246,-1.3116,0;3.7259,.8255,0;-1.7124,-.3609,0;2.9108,.2372,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.7412,-.5814,0;4.6452,.4191,0;.8172,-1.7403,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-5.5713,8.0333,0;3.092,6.0466,0;5.7506,-1.9889,0;-4.7045,7.5347,0;2.2267,5.5452,0;-3.8377,7.036,0;-2.9709,6.5373,0;-2.1042,6.0386,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-1.2374,5.5399,0;.5008,1.5426,0;.4962,4.5426,0;-.0967,-2.1463,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;1.6257,-2.3287,0;5.6522,-.9938,0;5.4561,1.0043,0;-.3706,5.0413,0;-2.2291,.8619,0;2.6096,-1.05,0;-3.7046,.5555,0;3.976,-1.6672,0;-1.69,-1.6831,0;3.6737,1.3227,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-5.322,8.4667,0;-5.8206,7.5999,0;-6.0047,8.2827,0;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;5.2531,-2.0381,0;6.2482,-1.9397,0;5.7999,-2.4865,0;-4.9539,7.1013,0;-4.4552,7.968,0;2.4774,5.1126,0;1.9761,5.9779,0;-4.0871,6.6026,0;-3.5884,7.4694,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-1.8548,6.472,0;-2.3535,5.6052,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;-.988,5.9733,0;-1.4867,5.1066,0;1.5731,-2.8259,0;
Duplicates	CHEMBL109644_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109644_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109644_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109644_p0.sdf