CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110899_p0 (11796)

Formula C₂₈H₃₈N₂O₇S

MW 546.68

InChIKey KFYQTBHXMOGBAB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 3

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 0.95

logP 4.9817

PSA 113.99

MR 149.27

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.77125

PM7_Total_Energy_ev -6567.455

PM7_Electronic_Energy_ev -66191.31306

PM7_Dipole_Debye 6.96331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 529.83

PM7_COSMO_Volue_cubic_ang 658.77

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.2637456195244057

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

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(CCC)S(=O)(=O)CC(C)C)OCO2

Canonical_SMILES CCCN(S(=O)(=O)CC(C)C)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C28H38N2O7S/c1-5-12-30(38(33,34)17-19(2)3)14-13-29-16-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H38N2O7S/c1-5-12-30(38(33,34)17-19(2)3)14-13-29-16-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/t23-,26-,27+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,2,3,1,5,6,4,25,24,26,7,14,27,15,28,8,9,12,16,10,11,18,17,13,29,30,31,36,32,33,37,34,35,38/E:(2,3)(6,7)(9,10)(31,32)(33,34)/F:19,20,21,22,23,2,3,1,5,6,4,25,24,26,7,14,27,15,28,8,9,12,16,10,11,18,17,13,29,30,36,31,32,33,37,34,35,38/E:(2,3)(6,7)(9,10)(33,34)/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;;s19;;s23;s24;;s20s21s27;s14s17s24;s25s26;d13;;;s10s15;s11s15;s13;s12s22;s27s30d32d33;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s36;/rC:-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-3.3701,.1838,0;3.6935,3.3324,0;2.1918,4.2015,0;-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;3.092,6.0466,0;-2.6028,5.1718,0;-2.9709,6.5373,0;5.0736,5.7199,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-1.2374,5.5399,0;-2.1042,6.0386,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;4.0736,5.721,0;-.3706,5.0413,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-3.7046,.5555,0;4.1935,3.3304,0;1.941,4.6341,0;-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;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;-2.1694,4.9225,0;-3.0362,5.4212,0;-2.8522,4.7384,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-3.4043,6.7866,0;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;2.4774,5.1126,0;1.9761,5.9779,0;-.0007,2.5418,0;.9993,2.5434,0;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;-1.8548,6.472,0;3.5091,-1.4229,0;

Duplicates CHEMBL110899_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110899_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110899_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110899_p0.sdf

Formula	C₂₈H₃₈N₂O₇S
MW	546.68
InChIKey	KFYQTBHXMOGBAB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	3
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	0.95
logP	4.9817
PSA	113.99
MR	149.27
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.77125
PM7_Total_Energy_ev	-6567.455
PM7_Electronic_Energy_ev	-66191.31306
PM7_Dipole_Debye	6.96331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	529.83
PM7_COSMO_Volue_cubic_ang	658.77
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.2637456195244057
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[isobutylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(CCC)S(=O)(=O)CC(C)C)OCO2
Canonical_SMILES	CCCN(S(=O)(=O)CC(C)C)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C28H38N2O7S/c1-5-12-30(38(33,34)17-19(2)3)14-13-29-16-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H38N2O7S/c1-5-12-30(38(33,34)17-19(2)3)14-13-29-16-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/t23-,26-,27+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,2,3,1,5,6,4,25,24,26,7,14,27,15,28,8,9,12,16,10,11,18,17,13,29,30,31,36,32,33,37,34,35,38/E:(2,3)(6,7)(9,10)(31,32)(33,34)/F:19,20,21,22,23,2,3,1,5,6,4,25,24,26,7,14,27,15,28,8,9,12,16,10,11,18,17,13,29,30,36,31,32,33,37,34,35,38/E:(2,3)(6,7)(9,10)(33,34)/CRV:38.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;;s19;;s23;s24;;s20s21s27;s14s17s24;s25s26;d13;;;s10s15;s11s15;s13;s12s22;s27s30d32d33;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s36;/rC:-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-3.3701,.1838,0;3.6935,3.3324,0;2.1918,4.2015,0;-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;3.092,6.0466,0;-2.6028,5.1718,0;-2.9709,6.5373,0;5.0736,5.7199,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-1.2374,5.5399,0;-2.1042,6.0386,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;.1281,5.9081,0;-.8692,4.1745,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;4.0736,5.721,0;-.3706,5.0413,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-3.7046,.5555,0;4.1935,3.3304,0;1.941,4.6341,0;-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;2.8413,6.4792,0;3.3427,5.6139,0;3.5246,6.2972,0;-2.1694,4.9225,0;-3.0362,5.4212,0;-2.8522,4.7384,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-3.4043,6.7866,0;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;2.4774,5.1126,0;1.9761,5.9779,0;-.0007,2.5418,0;.9993,2.5434,0;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;-1.8548,6.472,0;3.5091,-1.4229,0;
Duplicates	CHEMBL110899_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110899_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110899_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110899_p0.sdf