CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109002_p7 (9646)

Formula C₂₈H₃₂N₃O₄

MW 474.58

InChIKey OVCNOIHPNADPMG-PDPLZDOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.4259

PSA 115.3

MR 140.013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.57916

PM7_Total_Energy_ev -5604.17518

PM7_Electronic_Energy_ev -47315.75019

PM7_Dipole_Debye 28.74393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.249

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 529.56

PM7_COSMO_Volue_cubic_ang 587.27

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 10.249

PM7_Energy_Gap_ev 6.612

PM7_Global_Hardness_ev 3.306

PM7_Global_Softness_ev 0.3024803387779794

PM7_Chemical_Potential_ev -6.943

PM7_Electronigativity_ev 6.943

PM7_Back_Donation_Energy_ev -0.8265

PM7_Electrophilicity_ev 7.290570024198427

OPENEYE_Name [(1~{R},2~{S})-3-[4-[[(~{E})-3-(4-ethoxyphenyl)prop-2-enoyl]amino]anilino]-2-hydroxy-3-oxo-1-(2-phenylethyl)propyl]ammonium

SMILES c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2)NC(=O)C=Cc3ccc(cc3)OCC)O)[NH3+]

Canonical_SMILES CCOc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O

InChI 1/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/p+1/fC28H32N3O4/h29-31H/q+1

InChI_3D 1S/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/p+1/b19-11+/t25-,27+/m1/s1

AuxInfo 1/1/N:23,26,1,2,3,6,7,4,5,24,19,8,9,10,11,12,13,25,20,15,14,16,17,18,28,21,27,22,29,30,31,32,34,33,35/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;s4d5;d6s7;s8d9;s10d11;s12d13;s14;w19;s20;;;s15;s24;s23;s22;s25s27;s28;s16s21;s17s22;d21;d22;s27;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s34;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.9782,13.1483,0;-4.1107,11.6458,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;-5.8487,12.6457,0;-4.9812,11.1432,0;-4.1136,12.6458,0;0,2.0104,0;-.866,10.5208,0;-.866,8.5104,0;-5.8547,11.6406,0;-2.5981,13.5208,0;-1.7321,13.0208,0;-1.7321,12.0208,0;0,7.0104,0;-8.4528,12.1406,0;0,3.0104,0;0,4.0104,0;-7.5867,11.6406,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-.866,11.5208,0;-.866,7.5104,0;-2.5981,11.5208,0;.866,7.5104,0;1,6.0104,0;-6.7207,11.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9775,13.6483,0;-3.6773,11.3964,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;-6.281,12.897,0;-4.9798,10.6432,0;-2.5981,14.0208,0;-1.299,13.2708,0;-8.2028,12.5736,0;-8.7028,11.7076,0;-8.8858,12.3906,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-7.8367,11.2076,0;-7.3367,12.0736,0;-.5,6.0104,0;.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;-.433,11.7708,0;-1.299,7.2604,0;1.25,6.4434,0;-1.5,5.0104,0;

Duplicates CHEMBL109002_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p7.sdf

Formula	C₂₈H₃₂N₃O₄
MW	474.58
InChIKey	OVCNOIHPNADPMG-PDPLZDOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.4259
PSA	115.3
MR	140.013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.57916
PM7_Total_Energy_ev	-5604.17518
PM7_Electronic_Energy_ev	-47315.75019
PM7_Dipole_Debye	28.74393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.249
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	529.56
PM7_COSMO_Volue_cubic_ang	587.27
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	10.249
PM7_Energy_Gap_ev	6.612
PM7_Global_Hardness_ev	3.306
PM7_Global_Softness_ev	0.3024803387779794
PM7_Chemical_Potential_ev	-6.943
PM7_Electronigativity_ev	6.943
PM7_Back_Donation_Energy_ev	-0.8265
PM7_Electrophilicity_ev	7.290570024198427
OPENEYE_Name	[(1~{R},2~{S})-3-[4-[[(~{E})-3-(4-ethoxyphenyl)prop-2-enoyl]amino]anilino]-2-hydroxy-3-oxo-1-(2-phenylethyl)propyl]ammonium
SMILES	c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2)NC(=O)C=Cc3ccc(cc3)OCC)O)[NH3+]
Canonical_SMILES	CCOc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O
InChI	1/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/p+1/fC28H32N3O4/h29-31H/q+1
InChI_3D	1S/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/p+1/b19-11+/t25-,27+/m1/s1
AuxInfo	1/1/N:23,26,1,2,3,6,7,4,5,24,19,8,9,10,11,12,13,25,20,15,14,16,17,18,28,21,27,22,29,30,31,32,34,33,35/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;s4d5;d6s7;s8d9;s10d11;s12d13;s14;w19;s20;;;s15;s24;s23;s22;s25s27;s28;s16s21;s17s22;d21;d22;s27;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s34;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.9782,13.1483,0;-4.1107,11.6458,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;-5.8487,12.6457,0;-4.9812,11.1432,0;-4.1136,12.6458,0;0,2.0104,0;-.866,10.5208,0;-.866,8.5104,0;-5.8547,11.6406,0;-2.5981,13.5208,0;-1.7321,13.0208,0;-1.7321,12.0208,0;0,7.0104,0;-8.4528,12.1406,0;0,3.0104,0;0,4.0104,0;-7.5867,11.6406,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-.866,11.5208,0;-.866,7.5104,0;-2.5981,11.5208,0;.866,7.5104,0;1,6.0104,0;-6.7207,11.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9775,13.6483,0;-3.6773,11.3964,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;-6.281,12.897,0;-4.9798,10.6432,0;-2.5981,14.0208,0;-1.299,13.2708,0;-8.2028,12.5736,0;-8.7028,11.7076,0;-8.8858,12.3906,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-7.8367,11.2076,0;-7.3367,12.0736,0;-.5,6.0104,0;.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;-.433,11.7708,0;-1.299,7.2604,0;1.25,6.4434,0;-1.5,5.0104,0;
Duplicates	CHEMBL109002_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p7.sdf