CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109408_p0 (10105)

Formula C₃₁H₃₆N₂O₇S

MW 580.69

InChIKey SBPDQKNFUCSQDY-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

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 1.5

logP 5.5259

PSA 113.99

MR 159.336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.31942

PM7_Total_Energy_ev -6908.24698

PM7_Electronic_Energy_ev -70605.97915

PM7_Dipole_Debye 6.80642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 552.64

PM7_COSMO_Volue_cubic_ang 692.25

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.2777282658170233

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

SMILES c1ccc(cc1)CS(=O)(=O)N(CCC)CCN2CC(C(C2c3ccc(cc3)OC)C(=O)O)c4ccc5c(c4)OCO5

Canonical_SMILES CCCN(S(=O)(=O)Cc1ccccc1)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C31H36N2O7S/c1-3-15-33(41(36,37)20-22-7-5-4-6-8-22)17-16-32-19-26(24-11-14-27-28(18-24)40-21-39-27)29(31(34)35)30(32)23-9-12-25(38-2)13-10-23/h4-14,18,26,29-30H,3,15-17,19-21H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H36N2O7S/c1-3-15-33(41(36,37)20-22-7-5-4-6-8-22)17-16-32-19-26(24-11-14-27-28(18-24)40-21-39-27)29(31(34)35)30(32)23-9-12-25(38-2)13-10-23/h4-14,18,26,29-30H,3,15-17,19-21H2,1-2H3,(H,34,35)/t26-,29-,30+/m1/s1

AuxInfo 1/1/N:25,26,28,1,2,3,7,8,5,6,4,10,11,9,30,29,31,12,20,27,21,15,13,14,18,22,16,17,24,23,19,32,33,34,39,35,36,40,37,38,41/E:(5,6)(7,8)(9,10)(12,13)(34,35)(36,37)/F:25,26,28,1,2,3,7,8,5,6,4,10,11,9,30,29,31,12,20,27,21,15,13,14,18,22,16,17,24,23,19,32,33,39,34,35,36,40,37,38,41/E:(5,6)(7,8)(9,10)(12,13)(36,37)/CRV:41.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s5d6;s4d12;d7s8;s9;s12d16;s10d11;;;;s14s20;s13;s19s22s23;;;s15;s25;;s28;s29;s20s23s29;s30s31;d19;;;s16s21;s17s21;s19;s18s26;s27s33d35d36;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;s31;s39;/rC:-3.8467,7.0412,0;-2.9829,7.545,0;-3.8481,6.0411,0;-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-2.1116,7.0437,0;-2.9768,5.5399,0;-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;-2.1042,6.0386,0;-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;5.0736,5.7199,0;-1.2374,5.5399,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;.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;-4.2801,7.2905,0;-2.9844,8.045,0;-4.2811,5.7911,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-1.6797,7.2957,0;-2.9775,5.0399,0;-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;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;-.988,5.9733,0;-1.4867,5.1066,0;2.4774,5.1126,0;1.9761,5.9779,0;.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;3.5091,-1.4229,0;

Duplicates CHEMBL109408_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109408_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109408_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109408_p0.sdf

Formula	C₃₁H₃₆N₂O₇S
MW	580.69
InChIKey	SBPDQKNFUCSQDY-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
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	1.5
logP	5.5259
PSA	113.99
MR	159.336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.31942
PM7_Total_Energy_ev	-6908.24698
PM7_Electronic_Energy_ev	-70605.97915
PM7_Dipole_Debye	6.80642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	552.64
PM7_COSMO_Volue_cubic_ang	692.25
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.2777282658170233
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILES	c1ccc(cc1)CS(=O)(=O)N(CCC)CCN2CC(C(C2c3ccc(cc3)OC)C(=O)O)c4ccc5c(c4)OCO5
Canonical_SMILES	CCCN(S(=O)(=O)Cc1ccccc1)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C31H36N2O7S/c1-3-15-33(41(36,37)20-22-7-5-4-6-8-22)17-16-32-19-26(24-11-14-27-28(18-24)40-21-39-27)29(31(34)35)30(32)23-9-12-25(38-2)13-10-23/h4-14,18,26,29-30H,3,15-17,19-21H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H36N2O7S/c1-3-15-33(41(36,37)20-22-7-5-4-6-8-22)17-16-32-19-26(24-11-14-27-28(18-24)40-21-39-27)29(31(34)35)30(32)23-9-12-25(38-2)13-10-23/h4-14,18,26,29-30H,3,15-17,19-21H2,1-2H3,(H,34,35)/t26-,29-,30+/m1/s1
AuxInfo	1/1/N:25,26,28,1,2,3,7,8,5,6,4,10,11,9,30,29,31,12,20,27,21,15,13,14,18,22,16,17,24,23,19,32,33,34,39,35,36,40,37,38,41/E:(5,6)(7,8)(9,10)(12,13)(34,35)(36,37)/F:25,26,28,1,2,3,7,8,5,6,4,10,11,9,30,29,31,12,20,27,21,15,13,14,18,22,16,17,24,23,19,32,33,39,34,35,36,40,37,38,41/E:(5,6)(7,8)(9,10)(12,13)(36,37)/CRV:41.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s5d6;s4d12;d7s8;s9;s12d16;s10d11;;;;s14s20;s13;s19s22s23;;;s15;s25;;s28;s29;s20s23s29;s30s31;d19;;;s16s21;s17s21;s19;s18s26;s27s33d35d36;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;s31;s39;/rC:-3.8467,7.0412,0;-2.9829,7.545,0;-3.8481,6.0411,0;-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-2.1116,7.0437,0;-2.9768,5.5399,0;-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;-2.1042,6.0386,0;-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;5.0736,5.7199,0;-1.2374,5.5399,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;.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;-4.2801,7.2905,0;-2.9844,8.045,0;-4.2811,5.7911,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-1.6797,7.2957,0;-2.9775,5.0399,0;-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;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;-.988,5.9733,0;-1.4867,5.1066,0;2.4774,5.1126,0;1.9761,5.9779,0;.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;3.5091,-1.4229,0;
Duplicates	CHEMBL109408_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109408_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109408_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109408_p0.sdf