CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108142_p7 (8705)

Formula C₃₀H₃₄N₂O₇S

MW 566.67

InChIKey MILFOJJOOUJUJF-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

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 2.15

logP 5.599

PSA 115.19

MR 154.656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.43395

PM7_Total_Energy_ev -6756.70916

PM7_Electronic_Energy_ev -70093.18026

PM7_Dipole_Debye 21.58038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.057

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 517.04

PM7_COSMO_Volue_cubic_ang 660.45

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.057

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 3.0164509634742593

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

SMILES c1ccc(cc1)S(=O)(=O)N(CCC)CC[NH+]2CC(C(C2c3ccc(cc3)OC)C(=O)[O-])c4ccc5c(c4)OCO5

Canonical_SMILES CCCN(S(=O)(=O)c1ccccc1)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/f/h31H

InChI_3D 1S/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/p+1/t25-,28-,29+/m1/s1

AuxInfo 1/1/N:25,26,27,1,2,3,10,11,5,6,4,8,9,7,29,28,30,12,20,21,13,14,17,18,22,15,16,24,23,19,31,32,33,38,34,35,39,36,37,40/E:(5,6)(7,8)(9,10)(12,13)(33,34)(35,36)/F:m/E:m/CRV:40.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s5d6;s4d12;s7;s12d15;s8d9;d10s11;;;;s14s20;s13;s19s22s23;;;s25;;s27;s28;s20s23s28;s29s30;d19;;;s15s21;s16s21;s19;s17s26;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:-5.9354,3.4816,0;-5.6312,4.4343,0;-5.2668,2.738,0;-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;-4.6484,4.6454,0;-4.284,2.9491,0;-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;-3.9699,3.9039,0;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;3.1988,5.9384,0;-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;3.6979,5.0719,0;-2.9922,4.1139,0;-6.4243,3.3766,0;-5.9671,4.8046,0;-5.421,2.2623,0;-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;-4.4964,5.1217,0;-3.9498,2.5773,0;-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;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.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 CHEMBL108142_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p7.sdf

Formula	C₃₀H₃₄N₂O₇S
MW	566.67
InChIKey	MILFOJJOOUJUJF-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
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	2.15
logP	5.599
PSA	115.19
MR	154.656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.43395
PM7_Total_Energy_ev	-6756.70916
PM7_Electronic_Energy_ev	-70093.18026
PM7_Dipole_Debye	21.58038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.057
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	517.04
PM7_COSMO_Volue_cubic_ang	660.45
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.057
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	3.0164509634742593
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1ccc(cc1)S(=O)(=O)N(CCC)CC[NH+]2CC(C(C2c3ccc(cc3)OC)C(=O)[O-])c4ccc5c(c4)OCO5
Canonical_SMILES	CCCN(S(=O)(=O)c1ccccc1)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/f/h31H
InChI_3D	1S/C30H34N2O7S/c1-3-15-32(40(35,36)24-7-5-4-6-8-24)17-16-31-19-25(22-11-14-26-27(18-22)39-20-38-26)28(30(33)34)29(31)21-9-12-23(37-2)13-10-21/h4-14,18,25,28-29H,3,15-17,19-20H2,1-2H3,(H,33,34)/p+1/t25-,28-,29+/m1/s1
AuxInfo	1/1/N:25,26,27,1,2,3,10,11,5,6,4,8,9,7,29,28,30,12,20,21,13,14,17,18,22,15,16,24,23,19,31,32,33,38,34,35,39,36,37,40/E:(5,6)(7,8)(9,10)(12,13)(33,34)(35,36)/F:m/E:m/CRV:40.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s5d6;s4d12;s7;s12d15;s8d9;d10s11;;;;s14s20;s13;s19s22s23;;;s25;;s27;s28;s20s23s28;s29s30;d19;;;s15s21;s16s21;s19;s17s26;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:-5.9354,3.4816,0;-5.6312,4.4343,0;-5.2668,2.738,0;-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;-4.6484,4.6454,0;-4.284,2.9491,0;-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;-3.9699,3.9039,0;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;3.1988,5.9384,0;-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;3.6979,5.0719,0;-2.9922,4.1139,0;-6.4243,3.3766,0;-5.9671,4.8046,0;-5.421,2.2623,0;-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;-4.4964,5.1217,0;-3.9498,2.5773,0;-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;-.6178,7.0256,0;-1.5695,7.3326,0;-.9401,7.655,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.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	CHEMBL108142_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108142_p7.sdf