CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196737 (2539560)

Formula C₂₄H₁₈N₄O₂

MW 394.43

InChIKey NLFPAWYIKQSMKH-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.7258

PSA 91.5

MR 118.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.6786

PM7_Total_Energy_ev -4525.82114

PM7_Electronic_Energy_ev -36422.32896

PM7_Dipole_Debye 2.81138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 397.1

PM7_COSMO_Volue_cubic_ang 453.94

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 3.2037675460428074

OPENEYE_Name 5-methyl-2-[4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3)c4nc5cccc(c5c(=O)[nH]4)C

Canonical_SMILES Cc1cccc2c1c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C24H18N4O2/c1-14-5-4-8-19-21(14)24(30)26-22(25-19)16-11-9-15(10-12-16)13-20-17-6-2-3-7-18(17)23(29)28-27-20/h2-12H,13H2,1H3,(H,28,29)(H,25,26,30)/f/h26,28H

InChI_3D 1S/C24H18N4O2/c1-14-5-4-8-19-21(14)24(30)26-22(25-19)16-11-9-15(10-12-16)13-20-17-6-2-3-7-18(17)23(29)28-27-20/h2-12H,13H2,1H3,(H,28,29)(H,25,26,30)

AuxInfo 1/1/N:23,1,2,3,8,4,5,11,9,10,6,7,24,17,16,12,13,14,18,19,15,20,21,22,25,27,26,28,29,30/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d6;s7;s3;s6d7;d4;d5s13;;s9d10;s8d15;d11s15;s13;s12;s14;s15;s17;s16s19;s18d20;d19;s20s22;s21s26;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8672,-8.5178,0;.8679,-.4978,0;.8679,1.5135,0;1.7359,-4.0117,0;3.4709,-4.0119,0;1.7378,-9.021,0;1.736,-3.0065,0;3.471,-3.0067,0;.8617,-7.5123,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.607,-7.517,0;2.6036,-2.4989,0;2.603,-8.5186,0;1.7357,-7.015,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;3.4726,-7.0163,0;3.4686,-9.0193,0;2.6037,-1.4989,0;1.73,-6.0122,0;3.4748,.0022,0;3.4745,-6.0114,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3384,-7.5167,0;-.4327,-.2506,0;-.4337,1.2544,0;.4348,-8.7689,0;.8677,-.9978,0;.8679,2.0135,0;1.3032,-4.2623,0;3.9035,-4.2626,0;1.7383,-9.521,0;1.3023,-2.7577,0;3.9048,-2.758,0;.4288,-7.2621,0;3.719,-8.5864,0;3.2183,-9.4521,0;3.9015,-9.2696,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;

Duplicates CHEMBL5196737

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196737.sdf

Formula	C₂₄H₁₈N₄O₂
MW	394.43
InChIKey	NLFPAWYIKQSMKH-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.7258
PSA	91.5
MR	118.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.6786
PM7_Total_Energy_ev	-4525.82114
PM7_Electronic_Energy_ev	-36422.32896
PM7_Dipole_Debye	2.81138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	397.1
PM7_COSMO_Volue_cubic_ang	453.94
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	3.2037675460428074
OPENEYE_Name	5-methyl-2-[4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3)c4nc5cccc(c5c(=O)[nH]4)C
Canonical_SMILES	Cc1cccc2c1c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C24H18N4O2/c1-14-5-4-8-19-21(14)24(30)26-22(25-19)16-11-9-15(10-12-16)13-20-17-6-2-3-7-18(17)23(29)28-27-20/h2-12H,13H2,1H3,(H,28,29)(H,25,26,30)/f/h26,28H
InChI_3D	1S/C24H18N4O2/c1-14-5-4-8-19-21(14)24(30)26-22(25-19)16-11-9-15(10-12-16)13-20-17-6-2-3-7-18(17)23(29)28-27-20/h2-12H,13H2,1H3,(H,28,29)(H,25,26,30)
AuxInfo	1/1/N:23,1,2,3,8,4,5,11,9,10,6,7,24,17,16,12,13,14,18,19,15,20,21,22,25,27,26,28,29,30/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d6;s7;s3;s6d7;d4;d5s13;;s9d10;s8d15;d11s15;s13;s12;s14;s15;s17;s16s19;s18d20;d19;s20s22;s21s26;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8672,-8.5178,0;.8679,-.4978,0;.8679,1.5135,0;1.7359,-4.0117,0;3.4709,-4.0119,0;1.7378,-9.021,0;1.736,-3.0065,0;3.471,-3.0067,0;.8617,-7.5123,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.607,-7.517,0;2.6036,-2.4989,0;2.603,-8.5186,0;1.7357,-7.015,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;3.4726,-7.0163,0;3.4686,-9.0193,0;2.6037,-1.4989,0;1.73,-6.0122,0;3.4748,.0022,0;3.4745,-6.0114,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3384,-7.5167,0;-.4327,-.2506,0;-.4337,1.2544,0;.4348,-8.7689,0;.8677,-.9978,0;.8679,2.0135,0;1.3032,-4.2623,0;3.9035,-4.2626,0;1.7383,-9.521,0;1.3023,-2.7577,0;3.9048,-2.758,0;.4288,-7.2621,0;3.719,-8.5864,0;3.2183,-9.4521,0;3.9015,-9.2696,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;
Duplicates	CHEMBL5196737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196737.sdf