CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190974 (2533242)

Formula C₂₄H₁₈N₄O₃

MW 410.43

InChIKey HAUDEDUGHSXUJQ-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.426

PSA 100.73

MR 119.666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.45674

PM7_Total_Energy_ev -4820.48203

PM7_Electronic_Energy_ev -39729.72024

PM7_Dipole_Debye 3.78281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 406.89

PM7_COSMO_Volue_cubic_ang 471.18

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.0503722222222223

OPENEYE_Name 6-methoxy-2-[3-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3cccc(c3)c4nc5ccc(cc5c(=O)[nH]4)OC

Canonical_SMILES COc1ccc2c(c1)c(=O)[nH]c(n2)c1cccc(c1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C24H18N4O3/c1-31-16-9-10-20-19(13-16)23(29)26-22(25-20)15-6-4-5-14(11-15)12-21-17-7-2-3-8-18(17)24(30)28-27-21/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)/f/h26,28H

InChI_3D 1S/C24H18N4O3/c1-31-16-9-10-20-19(13-16)23(29)26-22(25-20)15-6-4-5-14(11-15)12-21-17-7-2-3-8-18(17)24(30)28-27-21/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)

AuxInfo 1/1/N:23,1,2,3,7,6,4,5,9,8,10,24,11,16,12,18,13,14,15,17,19,20,22,21,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;s6d10;d4;d5s13;s11;d7s10;s8d15;s9d11;s13;s12;s14;s15;;s16s19;s17d20;d19;s20s22;s21s26;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;2.6033,-4.5093,0;3.471,-3.0067,0;.0097,-7.0236,0;-.8633,-7.5227,0;1.736,-3.0065,0;-1.7337,-6.0209,0;1.7359,-4.0117,0;1.7371,0,0;1.7358,1.0057,0;-.8689,-5.5155,0;2.6036,-2.4989,0;.0022,-6.018,0;-1.735,-7.0213,0;2.6038,-.4989,0;.8705,-4.5129,0;2.6012,1.5124,0;-.8692,-4.5155,0;-2.6007,-8.5215,0;2.6037,-1.4989,0;.8729,-5.5205,0;3.4748,.0022,0;-.0005,-4.0104,0;3.4735,1.0079,0;2.5985,2.5124,0;-1.7361,-4.017,0;-2.6009,-7.5215,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;2.6033,-5.0093,0;3.9048,-2.758,0;.4431,-7.2729,0;-.8639,-8.0227,0;1.3023,-2.7577,0;-2.1672,-5.7717,0;-2.1007,-8.5214,0;-3.1007,-8.5216,0;-2.6006,-9.0215,0;2.1037,-1.4988,0;3.1037,-1.499,0;-.0014,-3.5104,0;3.9064,1.258,0;

Duplicates CHEMBL5190974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190974.sdf

Formula	C₂₄H₁₈N₄O₃
MW	410.43
InChIKey	HAUDEDUGHSXUJQ-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.426
PSA	100.73
MR	119.666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.45674
PM7_Total_Energy_ev	-4820.48203
PM7_Electronic_Energy_ev	-39729.72024
PM7_Dipole_Debye	3.78281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	406.89
PM7_COSMO_Volue_cubic_ang	471.18
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.0503722222222223
OPENEYE_Name	6-methoxy-2-[3-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3cccc(c3)c4nc5ccc(cc5c(=O)[nH]4)OC
Canonical_SMILES	COc1ccc2c(c1)c(=O)[nH]c(n2)c1cccc(c1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C24H18N4O3/c1-31-16-9-10-20-19(13-16)23(29)26-22(25-20)15-6-4-5-14(11-15)12-21-17-7-2-3-8-18(17)24(30)28-27-21/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)/f/h26,28H
InChI_3D	1S/C24H18N4O3/c1-31-16-9-10-20-19(13-16)23(29)26-22(25-20)15-6-4-5-14(11-15)12-21-17-7-2-3-8-18(17)24(30)28-27-21/h2-11,13H,12H2,1H3,(H,28,30)(H,25,26,29)
AuxInfo	1/1/N:23,1,2,3,7,6,4,5,9,8,10,24,11,16,12,18,13,14,15,17,19,20,22,21,25,27,26,28,30,29,31/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;;s6d10;d4;d5s13;s11;d7s10;s8d15;s9d11;s13;s12;s14;s15;;s16s19;s17d20;d19;s20s22;s21s26;d21;d22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;2.6033,-4.5093,0;3.471,-3.0067,0;.0097,-7.0236,0;-.8633,-7.5227,0;1.736,-3.0065,0;-1.7337,-6.0209,0;1.7359,-4.0117,0;1.7371,0,0;1.7358,1.0057,0;-.8689,-5.5155,0;2.6036,-2.4989,0;.0022,-6.018,0;-1.735,-7.0213,0;2.6038,-.4989,0;.8705,-4.5129,0;2.6012,1.5124,0;-.8692,-4.5155,0;-2.6007,-8.5215,0;2.6037,-1.4989,0;.8729,-5.5205,0;3.4748,.0022,0;-.0005,-4.0104,0;3.4735,1.0079,0;2.5985,2.5124,0;-1.7361,-4.017,0;-2.6009,-7.5215,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;2.6033,-5.0093,0;3.9048,-2.758,0;.4431,-7.2729,0;-.8639,-8.0227,0;1.3023,-2.7577,0;-2.1672,-5.7717,0;-2.1007,-8.5214,0;-3.1007,-8.5216,0;-2.6006,-9.0215,0;2.1037,-1.4988,0;3.1037,-1.499,0;-.0014,-3.5104,0;3.9064,1.258,0;
Duplicates	CHEMBL5190974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190974.sdf