CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111728_p7 (12805)

Formula C₂₅H₃₂N₂O₇S

MW 504.6

InChIKey NGNWEUHXBRIURS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

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 0.52

logP 4.1697

PSA 115.19

MR 135.812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.14488

PM7_Total_Energy_ev -6116.12782

PM7_Electronic_Energy_ev -60790.96

PM7_Dipole_Debye 19.49488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 449.57

PM7_COSMO_Volue_cubic_ang 588.42

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 2.4490637608550436

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propylsulfonyl)amino]ethyl]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(C)S(=O)(=O)CCC)OCO2

Canonical_SMILES CCCS(=O)(=O)N(CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)C

InChI 1/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/f/h27H

InChI_3D 1S/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/p+1/t20-,23-,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,2,3,1,5,6,4,24,23,25,7,14,15,8,9,12,16,10,11,18,17,13,27,26,28,33,29,30,34,31,32,35/E:(5,6)(8,9)(28,29)(30,31)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s23;s22;s14s17s23;s20s24;d13;;;s10s15;s11s15;s13;s12s21;s25s27d29d30;s1;s2;s3;s4;s5;s6;s7;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;/rC:-2.3851,.3868,0;1.6883,3.3315,0;3.1899,2.4624,0;-3.3701,.1838,0;2.1918,4.2015,0;3.6935,3.3324,0;-2.0246,-1.3116,0;2.1899,2.4664,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.197,4.2064,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-5.9253,3.4838,0;-1.7075,5.2757,0;3.1988,5.9384,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.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;3.6979,5.0719,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1883,3.3314,0;3.4388,2.0288,0;-3.7046,.5555,0;1.941,4.6341,0;4.1935,3.3304,0;-1.69,-1.6831,0;-.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;-5.8202,2.995,0;-6.4141,3.3788,0;-6.0303,3.9727,0;-2.1834,5.4291,0;-1.2317,5.1222,0;-1.554,5.7515,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;

Duplicates CHEMBL111728_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p7.sdf

Formula	C₂₅H₃₂N₂O₇S
MW	504.6
InChIKey	NGNWEUHXBRIURS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
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	0.52
logP	4.1697
PSA	115.19
MR	135.812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.14488
PM7_Total_Energy_ev	-6116.12782
PM7_Electronic_Energy_ev	-60790.96
PM7_Dipole_Debye	19.49488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	449.57
PM7_COSMO_Volue_cubic_ang	588.42
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	2.4490637608550436
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propylsulfonyl)amino]ethyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(C)S(=O)(=O)CCC)OCO2
Canonical_SMILES	CCCS(=O)(=O)N(CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)C
InChI	1/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/f/h27H
InChI_3D	1S/C25H32N2O7S/c1-4-13-35(30,31)26(2)11-12-27-15-20(18-7-10-21-22(14-18)34-16-33-21)23(25(28)29)24(27)17-5-8-19(32-3)9-6-17/h5-10,14,20,23-24H,4,11-13,15-16H2,1-3H3,(H,28,29)/p+1/t20-,23-,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,2,3,1,5,6,4,24,23,25,7,14,15,8,9,12,16,10,11,18,17,13,27,26,28,33,29,30,34,31,32,35/E:(5,6)(8,9)(28,29)(30,31)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s23;s22;s14s17s23;s20s24;d13;;;s10s15;s11s15;s13;s12s21;s25s27d29d30;s1;s2;s3;s4;s5;s6;s7;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;/rC:-2.3851,.3868,0;1.6883,3.3315,0;3.1899,2.4624,0;-3.3701,.1838,0;2.1918,4.2015,0;3.6935,3.3324,0;-2.0246,-1.3116,0;2.1899,2.4664,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.197,4.2064,0;2.7127,-.3666,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-5.9253,3.4838,0;-1.7075,5.2757,0;3.1988,5.9384,0;-4.9476,3.6939,0;-.673,2.8406,0;-1.3437,3.5823,0;-3.9699,3.9039,0;.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;3.6979,5.0719,0;-2.9922,4.1139,0;-2.2291,.8619,0;1.1883,3.3314,0;3.4388,2.0288,0;-3.7046,.5555,0;1.941,4.6341,0;4.1935,3.3304,0;-1.69,-1.6831,0;-.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;-5.8202,2.995,0;-6.4141,3.3788,0;-6.0303,3.9727,0;-2.1834,5.4291,0;-1.2317,5.1222,0;-1.554,5.7515,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-5.0526,4.1827,0;-4.8425,3.205,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.0749,4.3927,0;-3.8648,3.415,0;.835,1.9145,0;
Duplicates	CHEMBL111728_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111728_p7.sdf