CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102650 (2789)

Formula C₂₃H₂₃N₃O₃

MW 389.45

InChIKey NNHYUNNGFXOCDC-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 2.86

logP 2.818

PSA 83.96

MR 114.036

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.92091

PM7_Total_Energy_ev -4580.27855

PM7_Electronic_Energy_ev -38418.06669

PM7_Dipole_Debye 2.52159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 395.04

PM7_COSMO_Volue_cubic_ang 491.92

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.7399209629797867

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

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)NCC=CCn3cc(c(=O)[nH]c3=O)C

Canonical_SMILES O=C(Cc1ccc(cc1)c1ccccc1)NC/C=CCn1cc(C)c(=O)[nH]c1=O

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

InChI_3D 1S/C23H23N3O3/c1-17-16-26(23(29)25-22(17)28)14-6-5-13-24-21(27)15-18-9-11-20(12-10-18)19-7-3-2-4-8-19/h2-12,16H,13-15H2,1H3,(H,24,27)(H,25,28,29)/b6-5-

AuxInfo 1/1/N:20,1,2,3,18,17,4,5,8,9,6,7,23,22,21,13,14,12,10,11,19,15,16,26,24,25,29,27,28/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s14;;;w17;;s14;s12s19;s17;s18;s15s16;s13s16s22;s19s23;d15;d16;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:.8674,13.5334,0;1.7349,13.0359,0;-.0001,13.0359,0;1.7349,12.0307,0;-.0001,12.0307,0;1.7349,10.0255,0;-.0001,10.0255,0;1.7349,9.0203,0;-.0001,9.0203,0;.8674,11.523,0;.8674,10.523,0;.8674,8.5126,0;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;.8674,7.5126,0;.8674,2.5126,0;1.7334,5.0126,0;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;.8674,14.0334,0;2.1675,13.2865,0;-.4327,13.2865,0;2.1686,11.782,0;-.4338,11.782,0;2.1675,10.2761,0;-.4327,10.2761,0;2.1686,8.7716,0;-.4338,8.7716,0;-.4337,1.2538,0;.4344,3.7626,0;2.1664,3.7626,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.3674,7.5126,0;.3674,7.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;2.1675,-.2506,0;2.1664,6.2626,0;

Duplicates CHEMBL102650

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102650.sdf

Formula	C₂₃H₂₃N₃O₃
MW	389.45
InChIKey	NNHYUNNGFXOCDC-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	2.86
logP	2.818
PSA	83.96
MR	114.036
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.92091
PM7_Total_Energy_ev	-4580.27855
PM7_Electronic_Energy_ev	-38418.06669
PM7_Dipole_Debye	2.52159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	395.04
PM7_COSMO_Volue_cubic_ang	491.92
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.7399209629797867
OPENEYE_Name	~{N}-[(~{Z})-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-2-(4-phenylphenyl)acetamide
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)NCC=CCn3cc(c(=O)[nH]c3=O)C
Canonical_SMILES	O=C(Cc1ccc(cc1)c1ccccc1)NC/C=CCn1cc(C)c(=O)[nH]c1=O
InChI	1/C23H23N3O3/c1-17-16-26(23(29)25-22(17)28)14-6-5-13-24-21(27)15-18-9-11-20(12-10-18)19-7-3-2-4-8-19/h2-12,16H,13-15H2,1H3,(H,24,27)(H,25,28,29)/f/h24-25H
InChI_3D	1S/C23H23N3O3/c1-17-16-26(23(29)25-22(17)28)14-6-5-13-24-21(27)15-18-9-11-20(12-10-18)19-7-3-2-4-8-19/h2-12,16H,13-15H2,1H3,(H,24,27)(H,25,28,29)/b6-5-
AuxInfo	1/1/N:20,1,2,3,18,17,4,5,8,9,6,7,23,22,21,13,14,12,10,11,19,15,16,26,24,25,29,27,28/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s14;;;w17;;s14;s12s19;s17;s18;s15s16;s13s16s22;s19s23;d15;d16;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:.8674,13.5334,0;1.7349,13.0359,0;-.0001,13.0359,0;1.7349,12.0307,0;-.0001,12.0307,0;1.7349,10.0255,0;-.0001,10.0255,0;1.7349,9.0203,0;-.0001,9.0203,0;.8674,11.523,0;.8674,10.523,0;.8674,8.5126,0;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;.8674,7.5126,0;.8674,2.5126,0;1.7334,5.0126,0;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;.8674,14.0334,0;2.1675,13.2865,0;-.4327,13.2865,0;2.1686,11.782,0;-.4338,11.782,0;2.1675,10.2761,0;-.4327,10.2761,0;2.1686,8.7716,0;-.4338,8.7716,0;-.4337,1.2538,0;.4344,3.7626,0;2.1664,3.7626,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.3674,7.5126,0;.3674,7.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;2.1675,-.2506,0;2.1664,6.2626,0;
Duplicates	CHEMBL102650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102650.sdf