CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111277_p0 (12268)

Formula C₂₉H₃₉FN₂O₇S

MW 578.7

InChIKey JVWVTPZZEHLARL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 5

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 1.82

logP 5.655

PSA 113.99

MR 154.035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.13029

PM7_Total_Energy_ev -7169.52514

PM7_Electronic_Energy_ev -71667.65835

PM7_Dipole_Debye 2.97914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 560.5

PM7_COSMO_Volue_cubic_ang 688.18

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.283652678062678

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

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

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

InChI 1/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/t22-,27-,28+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,1,2,4,3,27,26,28,29,6,5,14,15,7,8,16,12,11,9,10,18,17,13,39,30,31,32,37,33,34,38,35,36,40/E:(33,34)(35,36)/F:19,20,21,22,23,24,25,1,2,4,3,27,26,28,29,6,5,14,15,7,8,16,12,11,9,10,18,17,13,39,30,31,37,32,33,34,38,35,36,40/E:(35,36)/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;;s19;s20;s22;s24;;s23;s26;s25;s14s17s26;s27s28;d13;;;s9s15;s10s15;s13;s11s21;s12;s29s31d33d34;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;s37;/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;-4.7045,7.5347,0;3.092,6.0466,0;5.7506,-1.9889,0;-3.8377,7.036,0;2.2267,5.5452,0;-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;-4.9539,7.1013,0;-4.4552,7.968,0;-5.1379,7.784,0;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;-3.5884,7.4694,0;-4.0871,6.6026,0;2.4774,5.1126,0;1.9761,5.9779,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-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 CHEMBL111277_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p0.sdf

Formula	C₂₉H₃₉FN₂O₇S
MW	578.7
InChIKey	JVWVTPZZEHLARL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	5
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	1.82
logP	5.655
PSA	113.99
MR	154.035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.13029
PM7_Total_Energy_ev	-7169.52514
PM7_Electronic_Energy_ev	-71667.65835
PM7_Dipole_Debye	2.97914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	560.5
PM7_COSMO_Volue_cubic_ang	688.18
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.283652678062678
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxy-phenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(c(c4)F)OC)CCN(CCC)S(=O)(=O)CCCCC)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CCCCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(c(c1)F)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H39FN2O7S/c1-4-6-7-15-40(35,36)32(12-5-2)14-13-31-18-22(20-8-11-25-26(17-20)39-19-38-25)27(29(33)34)28(31)21-9-10-24(37-3)23(30)16-21/h8-11,16-17,22,27-28H,4-7,12-15,18-19H2,1-3H3,(H,33,34)/t22-,27-,28+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,1,2,4,3,27,26,28,29,6,5,14,15,7,8,16,12,11,9,10,18,17,13,39,30,31,32,37,33,34,38,35,36,40/E:(33,34)(35,36)/F:19,20,21,22,23,24,25,1,2,4,3,27,26,28,29,6,5,14,15,7,8,16,12,11,9,10,18,17,13,39,30,31,37,32,33,34,38,35,36,40/E:(35,36)/CRV:40.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;s7s14;s8;s13s16s17;;;;s19;s20;s22;s24;;s23;s26;s25;s14s17s26;s27s28;d13;;;s9s15;s10s15;s13;s11s21;s12;s29s31d33d34;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;s37;/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;-4.7045,7.5347,0;3.092,6.0466,0;5.7506,-1.9889,0;-3.8377,7.036,0;2.2267,5.5452,0;-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;-4.9539,7.1013,0;-4.4552,7.968,0;-5.1379,7.784,0;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;-3.5884,7.4694,0;-4.0871,6.6026,0;2.4774,5.1126,0;1.9761,5.9779,0;-2.7216,6.9707,0;-3.2203,6.1039,0;-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	CHEMBL111277_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111277_p0.sdf