CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194015 (2536575)

Formula C₂₇H₃₀N₂O₈

MW 510.54

InChIKey TXWKXQZRHWNGBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.4

logP 3.9473

PSA 126.62

MR 139.393

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.55117

PM7_Total_Energy_ev -6454.70815

PM7_Electronic_Energy_ev -61207.74693

PM7_Dipole_Debye 5.71134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 499.23

PM7_COSMO_Volue_cubic_ang 610.45

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 2.814826502363268

OPENEYE_Name diethyl 4-(3-aminophenyl)-1-(3,4,5-trimethoxybenzoyl)-4~{H}-pyridine-3,5-dicarboxylate

SMILES c1cc(cc(c1)N)C2C(=CN(C=C2C(=O)OCC)C(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=CN(C=C([C@H]1c1cccc(c1)N)C(=O)OCC)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C27H30N2O8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-9-8-10-18(28)11-16/h8-15,23H,6-7,28H2,1-5H3

InChI_3D 1S/C27H30N2O8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-9-8-10-18(28)11-16/h8-15,23H,6-7,28H2,1-5H3

AuxInfo 1/0/N:21,22,23,24,25,26,27,1,2,3,6,4,5,13,14,8,7,9,15,16,10,11,20,12,17,18,19,29,28,30,31,32,33,34,35,36,37/E:(1,2)(3,4)(6,7)(12,13)(14,15)(19,20)(21,22)(26,27)(31,32)(33,34)(36,37)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2d6;d3s6;s4;d5;d10s11;;;d13;d14;s7;s15;s16;s8s15s16;;;;;;s21;s22;s13s14s17;s9;d17;d18;d19;s10s23;s11s24;s12s25;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s29;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.8631,5.2604,0;1.7306,3.7579,0;.7802,-2.2864,0;.866,4.2604,0;1.1236,-1.3417,0;1.4222,-3.0599,0;1.7337,5.763,0;2.6012,4.2605,0;2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,3.7604,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;.8632,7.2605,0;3.4627,2.7579,0;3.4731,6.7656,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;.8244,-4.7046,0;-.866,4.2604,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7307,6.763,0;3.4657,3.7579,0;3.4731,5.7656,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.4297,5.5098,0;1.7299,3.2579,0;.2876,-2.372,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.6145,6.8267,0;1.1119,7.6942,0;.4295,7.5092,0;2.9627,2.7594,0;3.9627,2.7564,0;3.4613,2.2579,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;1.146,-5.0875,0;.3321,-4.7917,0;

Duplicates CHEMBL5194015

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194015.sdf

Formula	C₂₇H₃₀N₂O₈
MW	510.54
InChIKey	TXWKXQZRHWNGBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.4
logP	3.9473
PSA	126.62
MR	139.393
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.55117
PM7_Total_Energy_ev	-6454.70815
PM7_Electronic_Energy_ev	-61207.74693
PM7_Dipole_Debye	5.71134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	499.23
PM7_COSMO_Volue_cubic_ang	610.45
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	2.814826502363268
OPENEYE_Name	diethyl 4-(3-aminophenyl)-1-(3,4,5-trimethoxybenzoyl)-4~{H}-pyridine-3,5-dicarboxylate
SMILES	c1cc(cc(c1)N)C2C(=CN(C=C2C(=O)OCC)C(=O)c3cc(c(c(c3)OC)OC)OC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=CN(C=C([C@H]1c1cccc(c1)N)C(=O)OCC)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C27H30N2O8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-9-8-10-18(28)11-16/h8-15,23H,6-7,28H2,1-5H3
InChI_3D	1S/C27H30N2O8/c1-6-36-26(31)19-14-29(25(30)17-12-21(33-3)24(35-5)22(13-17)34-4)15-20(27(32)37-7-2)23(19)16-9-8-10-18(28)11-16/h8-15,23H,6-7,28H2,1-5H3
AuxInfo	1/0/N:21,22,23,24,25,26,27,1,2,3,6,4,5,13,14,8,7,9,15,16,10,11,20,12,17,18,19,29,28,30,31,32,33,34,35,36,37/E:(1,2)(3,4)(6,7)(12,13)(14,15)(19,20)(21,22)(26,27)(31,32)(33,34)(36,37)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2d6;d3s6;s4;d5;d10s11;;;d13;d14;s7;s15;s16;s8s15s16;;;;;;s21;s22;s13s14s17;s9;d17;d18;d19;s10s23;s11s24;s12s25;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s13;s14;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s29;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.8631,5.2604,0;1.7306,3.7579,0;.7802,-2.2864,0;.866,4.2604,0;1.1236,-1.3417,0;1.4222,-3.0599,0;1.7337,5.763,0;2.6012,4.2605,0;2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,3.7604,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-3.4619,-2.0063,0;4.3301,-.5075,0;.8632,7.2605,0;3.4627,2.7579,0;3.4731,6.7656,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;.8244,-4.7046,0;-.866,4.2604,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7307,6.763,0;3.4657,3.7579,0;3.4731,5.7656,0;-1.7313,-1.0038,0;2.5995,.495,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.4297,5.5098,0;1.7299,3.2579,0;.2876,-2.372,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.321,-.3833,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.6145,6.8267,0;1.1119,7.6942,0;.4295,7.5092,0;2.9627,2.7594,0;3.9627,2.7564,0;3.4613,2.2579,0;2.9731,6.7656,0;3.9731,6.7656,0;3.4731,7.2656,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;1.146,-5.0875,0;.3321,-4.7917,0;
Duplicates	CHEMBL5194015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194015.sdf