CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102986 (3091)

Formula C₂₃H₂₃N₃O₃

MW 389.45

InChIKey NDILRUMMGDBGQL-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.7404

PSA 83.96

MR 113.087

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.34932

PM7_Total_Energy_ev -4579.85302

PM7_Electronic_Energy_ev -38944.46115

PM7_Dipole_Debye 3.93961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 388.59

PM7_COSMO_Volue_cubic_ang 487.03

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.7024352014491164

OPENEYE_Name ~{N}-[(~{Z})-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-2,2-diphenyl-acetamide

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)NCC=CCn3cc(c(=O)[nH]c3=O)C

Canonical_SMILES O=C(C(c1ccccc1)c1ccccc1)NC/C=CCn1cc(C)c(=O)[nH]c1=O

InChI 1/C23H23N3O3/c1-17-16-26(23(29)25-21(17)27)15-9-8-14-24-22(28)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16,20H,14-15H2,1H3,(H,24,28)(H,25,27,29)/f/h24-25H

InChI_3D 1S/C23H23N3O3/c1-17-16-26(23(29)25-21(17)27)15-9-8-14-24-22(28)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16,20H,14-15H2,1H3,(H,24,28)(H,25,27,29)/b9-8-

AuxInfo 1/1/N:20,1,2,3,4,5,6,18,17,7,8,9,10,22,21,13,14,11,12,23,15,19,16,26,24,25,27,29,28/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;;w17;;s14;s17;s18;s11s12s19;s15s16;s13s16s21;s19s22;d15;d16;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:4.6278,7.5126,0;-2.893,7.5126,0;4.1303,6.6451,0;4.1303,8.3801,0;-2.3955,8.3801,0;-2.3955,6.6451,0;3.1251,6.6451,0;3.1251,8.3801,0;-1.3903,8.3801,0;-1.3903,6.6451,0;2.6174,7.5126,0;-.8826,7.5126,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,3.5126,0;1.7334,4.0126,0;.8674,6.5126,0;-.8653,-.5012,0;.8674,2.5126,0;1.7334,5.0126,0;.8674,7.5126,0;1.7348,0,0;.8674,1.5126,0;1.7334,6.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;.0014,6.0126,0;5.1278,7.5126,0;-3.393,7.5126,0;4.3809,6.2125,0;4.3809,8.8127,0;-2.6461,8.8127,0;-2.6461,6.2125,0;2.8764,6.2114,0;2.8764,8.8138,0;-1.1416,8.8138,0;-1.1416,6.2114,0;-.4337,1.2538,0;.4344,3.7626,0;2.1664,3.7626,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;.8674,8.0126,0;2.1675,-.2506,0;2.1664,6.2626,0;

Duplicates CHEMBL102986

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102986.sdf

Formula	C₂₃H₂₃N₃O₃
MW	389.45
InChIKey	NDILRUMMGDBGQL-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.7404
PSA	83.96
MR	113.087
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.34932
PM7_Total_Energy_ev	-4579.85302
PM7_Electronic_Energy_ev	-38944.46115
PM7_Dipole_Debye	3.93961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	388.59
PM7_COSMO_Volue_cubic_ang	487.03
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.7024352014491164
OPENEYE_Name	~{N}-[(~{Z})-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-2,2-diphenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)NCC=CCn3cc(c(=O)[nH]c3=O)C
Canonical_SMILES	O=C(C(c1ccccc1)c1ccccc1)NC/C=CCn1cc(C)c(=O)[nH]c1=O
InChI	1/C23H23N3O3/c1-17-16-26(23(29)25-21(17)27)15-9-8-14-24-22(28)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16,20H,14-15H2,1H3,(H,24,28)(H,25,27,29)/f/h24-25H
InChI_3D	1S/C23H23N3O3/c1-17-16-26(23(29)25-21(17)27)15-9-8-14-24-22(28)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16,20H,14-15H2,1H3,(H,24,28)(H,25,27,29)/b9-8-
AuxInfo	1/1/N:20,1,2,3,4,5,6,18,17,7,8,9,10,22,21,13,14,11,12,23,15,19,16,26,24,25,27,29,28/E:(2,3)(4,5,6,7)(10,11,12,13)(18,19)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;;w17;;s14;s17;s18;s11s12s19;s15s16;s13s16s21;s19s22;d15;d16;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;/rC:4.6278,7.5126,0;-2.893,7.5126,0;4.1303,6.6451,0;4.1303,8.3801,0;-2.3955,8.3801,0;-2.3955,6.6451,0;3.1251,6.6451,0;3.1251,8.3801,0;-1.3903,8.3801,0;-1.3903,6.6451,0;2.6174,7.5126,0;-.8826,7.5126,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,3.5126,0;1.7334,4.0126,0;.8674,6.5126,0;-.8653,-.5012,0;.8674,2.5126,0;1.7334,5.0126,0;.8674,7.5126,0;1.7348,0,0;.8674,1.5126,0;1.7334,6.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;.0014,6.0126,0;5.1278,7.5126,0;-3.393,7.5126,0;4.3809,6.2125,0;4.3809,8.8127,0;-2.6461,8.8127,0;-2.6461,6.2125,0;2.8764,6.2114,0;2.8764,8.8138,0;-1.1416,8.8138,0;-1.1416,6.2114,0;-.4337,1.2538,0;.4344,3.7626,0;2.1664,3.7626,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;.8674,8.0126,0;2.1675,-.2506,0;2.1664,6.2626,0;
Duplicates	CHEMBL102986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102986.sdf