CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109814_s0 (10575)

Formula C₂₅H₂₅NO₇

MW 451.48

InChIKey NAUQEKMWNAXHEB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.6702

PSA 105.53

MR 121.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.21727

PM7_Total_Energy_ev -5658.63607

PM7_Electronic_Energy_ev -53157.7245

PM7_Dipole_Debye 5.51126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 400.96

PM7_COSMO_Volue_cubic_ang 544.4

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.723807942937654

OPENEYE_Name 2-[2-[hydroxy-[(1~{R})-1-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl]phenyl]benzoic acid

SMILES c1ccc(c(c1)c2ccccc2C(=O)O)C(=O)N(C(c3cc(c(c(c3)OC)OC)OC)C)O

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)C

InChI 1/C25H25NO7/c1-15(16-13-21(31-2)23(33-4)22(14-16)32-3)26(30)24(27)19-11-7-5-9-17(19)18-10-6-8-12-20(18)25(28)29/h5-15,30H,1-4H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H25NO7/c1-15(16-13-21(31-2)23(33-4)22(14-16)32-3)26(30)24(27)19-11-7-5-9-17(19)18-10-6-8-12-20(18)25(28)29/h5-15,30H,1-4H3,(H,28,29)/t15-/m1/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,15,11,12,13,14,16,17,18,19,20,26,27,28,29,30,31,32,33/E:(2,3)(13,14)(21,22)(28,29)(31,32)/F:21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,15,11,12,13,14,16,17,18,19,20,26,27,29,28,30,31,32,33/E:(2,3)(13,14)(21,22)(31,32)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6s11;d7s11;d8s12;d9s10;s9;d10;d16s17;s13;s14;;;;;s15s21;s19s25;d19;d20;s20;s26;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s29;s30;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;-1.7335,6.0079,0;.0015,6.0079,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;-.866,5.5104,0;-1.7335,7.0131,0;.0015,7.0131,0;-.866,7.5208,0;0,3.0104,0;3.2531,.8655,0;-1.866,4.5104,0;-4.1162,7.3811,0;1.7335,7.008,0;-1.7321,9.0208,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;2.3871,.3655,0;4.1191,.3655,0;-1.7321,3.0104,0;-3.2516,7.8836,0;.869,7.5105,0;-.866,8.5208,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-2.1662,5.7573,0;.4341,5.7573,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;-4.3675,7.8133,0;-3.8649,6.9488,0;-4.5485,7.1298,0;1.4822,6.5757,0;1.9848,7.4403,0;2.1658,6.7567,0;-1.9821,8.5878,0;-1.4821,9.4538,0;-2.1651,9.2708,0;-.366,4.5104,0;4.1191,-.1345,0;-1.7321,2.5104,0;

Duplicates CHEMBL109814_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109814_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109814_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109814_s0.sdf

Formula	C₂₅H₂₅NO₇
MW	451.48
InChIKey	NAUQEKMWNAXHEB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.6702
PSA	105.53
MR	121.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.21727
PM7_Total_Energy_ev	-5658.63607
PM7_Electronic_Energy_ev	-53157.7245
PM7_Dipole_Debye	5.51126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	400.96
PM7_COSMO_Volue_cubic_ang	544.4
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.723807942937654
OPENEYE_Name	2-[2-[hydroxy-[(1~{R})-1-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl]phenyl]benzoic acid
SMILES	c1ccc(c(c1)c2ccccc2C(=O)O)C(=O)N(C(c3cc(c(c(c3)OC)OC)OC)C)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)C
InChI	1/C25H25NO7/c1-15(16-13-21(31-2)23(33-4)22(14-16)32-3)26(30)24(27)19-11-7-5-9-17(19)18-10-6-8-12-20(18)25(28)29/h5-15,30H,1-4H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H25NO7/c1-15(16-13-21(31-2)23(33-4)22(14-16)32-3)26(30)24(27)19-11-7-5-9-17(19)18-10-6-8-12-20(18)25(28)29/h5-15,30H,1-4H3,(H,28,29)/t15-/m1/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,15,11,12,13,14,16,17,18,19,20,26,27,28,29,30,31,32,33/E:(2,3)(13,14)(21,22)(28,29)(31,32)/F:21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,15,11,12,13,14,16,17,18,19,20,26,27,29,28,30,31,32,33/E:(2,3)(13,14)(21,22)(31,32)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6s11;d7s11;d8s12;d9s10;s9;d10;d16s17;s13;s14;;;;;s15s21;s19s25;d19;d20;s20;s26;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s29;s30;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;-1.7335,6.0079,0;.0015,6.0079,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;-.866,5.5104,0;-1.7335,7.0131,0;.0015,7.0131,0;-.866,7.5208,0;0,3.0104,0;3.2531,.8655,0;-1.866,4.5104,0;-4.1162,7.3811,0;1.7335,7.008,0;-1.7321,9.0208,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;2.3871,.3655,0;4.1191,.3655,0;-1.7321,3.0104,0;-3.2516,7.8836,0;.869,7.5105,0;-.866,8.5208,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-2.1662,5.7573,0;.4341,5.7573,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;-4.3675,7.8133,0;-3.8649,6.9488,0;-4.5485,7.1298,0;1.4822,6.5757,0;1.9848,7.4403,0;2.1658,6.7567,0;-1.9821,8.5878,0;-1.4821,9.4538,0;-2.1651,9.2708,0;-.366,4.5104,0;4.1191,-.1345,0;-1.7321,2.5104,0;
Duplicates	CHEMBL109814_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109814_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109814_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109814_s0.sdf