CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108748_p0 (9368)

Formula C₂₇H₃₆N₂O₈S

MW 548.65

InChIKey QBRVNHPTUVFDIT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.45

logP 3.9721

PSA 123.22

MR 145.548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.23519

PM7_Total_Energy_ev -6712.07141

PM7_Electronic_Energy_ev -66066.86025

PM7_Dipole_Debye 6.50761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 527.29

PM7_COSMO_Volue_cubic_ang 651.56

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.273407334698987

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[2-methoxyethylsulfonyl(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)CCOC)OCO2

Canonical_SMILES COCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCC

InChI 1/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/t22-,25-,26+/m1/s1

AuxInfo 1/1/N:19,21,20,22,2,3,1,5,6,4,24,23,25,26,27,7,14,15,8,9,12,16,10,11,18,17,13,28,29,30,35,31,32,37,36,33,34,38/E:(5,6)(8,9)(30,31)(32,33)/F:19,21,20,22,2,3,1,5,6,4,24,23,25,26,27,7,14,15,8,9,12,16,10,11,18,17,13,28,29,35,30,31,32,37,36,33,34,38/E:(5,6)(8,9)(32,33)/CRV:38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s22;s23;;s26;s14s17s23;s24s25;d13;;;s10s15;s11s15;s13;s12s20;s21s26;s27s29d31d32;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;s26;s27;s27;s35;/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;5.0736,5.7199,0;-3.8377,7.036,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-2.1042,6.0386,0;-1.2374,5.5399,0;.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;-2.9709,6.5373,0;-.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;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;-4.0871,6.6026,0;-3.5884,7.4694,0;-4.2711,7.2853,0;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;-2.3535,5.6052,0;-1.8548,6.472,0;-.988,5.9733,0;-1.4867,5.1066,0;3.5091,-1.4229,0;

Duplicates CHEMBL108748_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p0.sdf

Formula	C₂₇H₃₆N₂O₈S
MW	548.65
InChIKey	QBRVNHPTUVFDIT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.45
logP	3.9721
PSA	123.22
MR	145.548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.23519
PM7_Total_Energy_ev	-6712.07141
PM7_Electronic_Energy_ev	-66066.86025
PM7_Dipole_Debye	6.50761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	527.29
PM7_COSMO_Volue_cubic_ang	651.56
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.273407334698987
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[2-methoxyethylsulfonyl(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)CCOC)OCO2
Canonical_SMILES	COCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCC
InChI	1/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/t22-,25-,26+/m1/s1
AuxInfo	1/1/N:19,21,20,22,2,3,1,5,6,4,24,23,25,26,27,7,14,15,8,9,12,16,10,11,18,17,13,28,29,30,35,31,32,37,36,33,34,38/E:(5,6)(8,9)(30,31)(32,33)/F:19,21,20,22,2,3,1,5,6,4,24,23,25,26,27,7,14,15,8,9,12,16,10,11,18,17,13,28,29,35,30,31,32,37,36,33,34,38/E:(5,6)(8,9)(32,33)/CRV:38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s22;s23;;s26;s14s17s23;s24s25;d13;;;s10s15;s11s15;s13;s12s20;s21s26;s27s29d31d32;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;s26;s27;s27;s35;/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;5.0736,5.7199,0;-3.8377,7.036,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;-2.1042,6.0386,0;-1.2374,5.5399,0;.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;-2.9709,6.5373,0;-.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;5.073,5.2199,0;5.0741,6.2199,0;5.5736,5.7194,0;-4.0871,6.6026,0;-3.5884,7.4694,0;-4.2711,7.2853,0;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;-2.3535,5.6052,0;-1.8548,6.472,0;-.988,5.9733,0;-1.4867,5.1066,0;3.5091,-1.4229,0;
Duplicates	CHEMBL108748_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p0.sdf