CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107774 (8315)

Formula C₃₁H₄₂N₂O₈

MW 570.68

InChIKey NRFRYKMMKRWFSU-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 5.4658

PSA 123.63

MR 158.621

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.64219

PM7_Total_Energy_ev -7109.80313

PM7_Electronic_Energy_ev -74171.26209

PM7_Dipole_Debye 3.79594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 563.67

PM7_COSMO_Volue_cubic_ang 714.02

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.4359517875125882

OPENEYE_Name 2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-(1-ethylpropylcarbamoyl)piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)NC(CC)CC

Canonical_SMILES CCC(NC(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)CC

InChI 1/C31H42N2O8/c1-5-23(6-2)32-31(37)33-17-8-7-12-25(33)30(36)41-26(22-10-9-11-24(19-22)40-20-29(34)35)15-13-21-14-16-27(38-3)28(18-21)39-4/h9-11,14,16,18-19,23,25-26H,5-8,12-13,15,17,20H2,1-4H3,(H,32,37)(H,34,35)/f/h32,34H

InChI_3D 1S/C31H42N2O8/c1-5-23(6-2)32-31(37)33-17-8-7-12-25(33)30(36)41-26(22-10-9-11-24(19-22)40-20-29(34)35)15-13-21-14-16-27(38-3)28(18-21)39-4/h9-11,14,16,18-19,23,25-26H,5-8,12-13,15,17,20H2,1-4H3,(H,32,37)(H,34,35)/t25-,26+/m0/s1

AuxInfo 1/1/N:21,22,23,24,27,28,16,17,1,2,4,18,25,3,29,5,19,6,7,26,8,9,31,10,20,30,11,12,14,13,15,33,32,35,37,34,36,38,39,40,41/E:(1,2)(5,6)(34,35)/F:21,22,23,24,27,28,16,17,1,2,4,18,25,3,29,5,19,6,7,26,8,9,31,10,20,30,11,12,14,13,15,33,32,37,35,34,36,38,39,40,41/E:(1,2)(5,6)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;;;;;s16;s16;s17;s13s18;;;;;s8;s14;s21;s22;s25;s9s29;s27s28;s15s19s20;s15s31;d13;d14;d15;s14;s11s23;s12s24;s10s26;s13s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s37;/rC:3.9338,5.1381,0;3.7625,4.1529,0;7.514,.318,0;4.8785,5.4814,0;8.4977,.1381,0;7.8212,2.0257,0;5.4711,3.8507,0;7.1725,1.2579,0;4.5263,3.5074,0;5.652,4.8395,0;9.1465,.9059,0;8.8115,1.8536,0;2.5903,1.1954,0;6.9402,7.1504,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.866,4.5104,0;-.866,6.5104,0;10.4662,-.2159,0;10.4411,2.4404,0;6.188,1.4334,0;6.766,6.1657,0;-1.866,4.5104,0;-.866,5.5104,0;5.2035,1.609,0;4.2191,1.7846,0;-.866,4.5104,0;0,2.0104,0;-.866,3.5104,0;2.9305,.2551,0;7.88,7.492,0;.866,3.5104,0;6.1745,7.7936,0;10.1302,.726,0;9.4569,2.6174,0;6.5919,5.181,0;3.2346,1.9602,0;3.5505,5.4591,0;3.2925,3.9821,0;7.1913,-.064,0;4.9642,5.974,0;8.6665,-.3326,0;7.6504,2.4956,0;5.853,3.528,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.866,7.0104,0;10.9371,-.0478,0;9.9953,-.3839,0;10.6342,-.6868,0;10.3526,1.9483,0;10.5296,2.9325,0;10.9332,2.3519,0;6.1002,.9412,0;6.2758,1.9257,0;7.2584,6.0787,0;6.2737,6.2528,0;-1.866,5.0104,0;-1.866,4.0104,0;-1.366,5.5104,0;-.366,5.5104,0;5.2913,2.1013,0;5.1157,1.1168,0;4.1313,1.2924,0;-.366,4.5104,0;-1.299,3.2604,0;6.2615,8.286,0;

Duplicates CHEMBL107774

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107774.sdf

Formula	C₃₁H₄₂N₂O₈
MW	570.68
InChIKey	NRFRYKMMKRWFSU-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	5.4658
PSA	123.63
MR	158.621
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.64219
PM7_Total_Energy_ev	-7109.80313
PM7_Electronic_Energy_ev	-74171.26209
PM7_Dipole_Debye	3.79594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	563.67
PM7_COSMO_Volue_cubic_ang	714.02
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.4359517875125882
OPENEYE_Name	2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-(1-ethylpropylcarbamoyl)piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)NC(CC)CC
Canonical_SMILES	CCC(NC(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)CC
InChI	1/C31H42N2O8/c1-5-23(6-2)32-31(37)33-17-8-7-12-25(33)30(36)41-26(22-10-9-11-24(19-22)40-20-29(34)35)15-13-21-14-16-27(38-3)28(18-21)39-4/h9-11,14,16,18-19,23,25-26H,5-8,12-13,15,17,20H2,1-4H3,(H,32,37)(H,34,35)/f/h32,34H
InChI_3D	1S/C31H42N2O8/c1-5-23(6-2)32-31(37)33-17-8-7-12-25(33)30(36)41-26(22-10-9-11-24(19-22)40-20-29(34)35)15-13-21-14-16-27(38-3)28(18-21)39-4/h9-11,14,16,18-19,23,25-26H,5-8,12-13,15,17,20H2,1-4H3,(H,32,37)(H,34,35)/t25-,26+/m0/s1
AuxInfo	1/1/N:21,22,23,24,27,28,16,17,1,2,4,18,25,3,29,5,19,6,7,26,8,9,31,10,20,30,11,12,14,13,15,33,32,35,37,34,36,38,39,40,41/E:(1,2)(5,6)(34,35)/F:21,22,23,24,27,28,16,17,1,2,4,18,25,3,29,5,19,6,7,26,8,9,31,10,20,30,11,12,14,13,15,33,32,37,35,34,36,38,39,40,41/E:(1,2)(5,6)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;;;;;s16;s16;s17;s13s18;;;;;s8;s14;s21;s22;s25;s9s29;s27s28;s15s19s20;s15s31;d13;d14;d15;s14;s11s23;s12s24;s10s26;s13s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s37;/rC:3.9338,5.1381,0;3.7625,4.1529,0;7.514,.318,0;4.8785,5.4814,0;8.4977,.1381,0;7.8212,2.0257,0;5.4711,3.8507,0;7.1725,1.2579,0;4.5263,3.5074,0;5.652,4.8395,0;9.1465,.9059,0;8.8115,1.8536,0;2.5903,1.1954,0;6.9402,7.1504,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.866,4.5104,0;-.866,6.5104,0;10.4662,-.2159,0;10.4411,2.4404,0;6.188,1.4334,0;6.766,6.1657,0;-1.866,4.5104,0;-.866,5.5104,0;5.2035,1.609,0;4.2191,1.7846,0;-.866,4.5104,0;0,2.0104,0;-.866,3.5104,0;2.9305,.2551,0;7.88,7.492,0;.866,3.5104,0;6.1745,7.7936,0;10.1302,.726,0;9.4569,2.6174,0;6.5919,5.181,0;3.2346,1.9602,0;3.5505,5.4591,0;3.2925,3.9821,0;7.1913,-.064,0;4.9642,5.974,0;8.6665,-.3326,0;7.6504,2.4956,0;5.853,3.528,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-2.866,4.0104,0;-2.866,5.0104,0;-3.366,4.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.866,7.0104,0;10.9371,-.0478,0;9.9953,-.3839,0;10.6342,-.6868,0;10.3526,1.9483,0;10.5296,2.9325,0;10.9332,2.3519,0;6.1002,.9412,0;6.2758,1.9257,0;7.2584,6.0787,0;6.2737,6.2528,0;-1.866,5.0104,0;-1.866,4.0104,0;-1.366,5.5104,0;-.366,5.5104,0;5.2913,2.1013,0;5.1157,1.1168,0;4.1313,1.2924,0;-.366,4.5104,0;-1.299,3.2604,0;6.2615,8.286,0;
Duplicates	CHEMBL107774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107774.sdf