CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188274 (2530241)

Formula C₂₃H₁₅ClN₄O₂

MW 414.85

InChIKey OZGLZNAQHJUUQF-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 49

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 4.02

logP 4.0708

PSA 91.5

MR 118.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.54851

PM7_Total_Energy_ev -4629.11044

PM7_Electronic_Energy_ev -36357.36346

PM7_Dipole_Debye 2.68433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 398.61

PM7_COSMO_Volue_cubic_ang 455.14

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.301

PM7_Electronigativity_ev 5.301

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.480381595243993

OPENEYE_Name 5-chloro-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)Cl

Canonical_SMILES Clc1cccc2c1c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C23H15ClN4O2/c24-17-6-3-7-18-20(17)23(30)26-21(25-18)14-10-8-13(9-11-14)12-19-15-4-1-2-5-16(15)22(29)28-27-19/h1-11H,12H2,(H,28,29)(H,25,26,30)/f/h26,28H

InChI_3D 1S/C23H15ClN4O2/c24-17-6-3-7-18-20(17)23(30)26-21(25-18)14-10-8-13(9-11-14)12-19-15-4-1-2-5-16(15)22(29)28-27-19/h1-11H,12H2,(H,28,29)(H,25,26,30)

AuxInfo 1/1/N:1,2,3,4,5,11,10,8,9,6,7,23,16,12,13,14,18,17,19,15,20,21,22,30,24,26,25,27,28,29/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;s6d7;d4;d5s13;;s8d9;s10d15;d11s15;s13;s12;s14;s15;s16s19;s17d20;d19;s20s22;s21s25;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s26;s27;/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;1.736,-3.0065,0;3.471,-3.0067,0;.8617,-7.5123,0;1.7378,-9.021,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.607,-7.517,0;2.6036,-2.4989,0;1.7357,-7.015,0;2.603,-8.5186,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;3.4726,-7.0163,0;2.6037,-1.4989,0;1.73,-6.0122,0;3.4748,.0022,0;3.4745,-6.0113,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3384,-7.5167,0;3.4686,-9.0193,0;-.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;1.3023,-2.7577,0;3.9048,-2.758,0;.4288,-7.2621,0;1.7383,-9.521,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;

Duplicates CHEMBL5188274

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188274.sdf

Formula	C₂₃H₁₅ClN₄O₂
MW	414.85
InChIKey	OZGLZNAQHJUUQF-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	49
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	4.02
logP	4.0708
PSA	91.5
MR	118.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.54851
PM7_Total_Energy_ev	-4629.11044
PM7_Electronic_Energy_ev	-36357.36346
PM7_Dipole_Debye	2.68433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	398.61
PM7_COSMO_Volue_cubic_ang	455.14
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.301
PM7_Electronigativity_ev	5.301
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.480381595243993
OPENEYE_Name	5-chloro-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)Cl
Canonical_SMILES	Clc1cccc2c1c(=O)[nH]c(n2)c1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C23H15ClN4O2/c24-17-6-3-7-18-20(17)23(30)26-21(25-18)14-10-8-13(9-11-14)12-19-15-4-1-2-5-16(15)22(29)28-27-19/h1-11H,12H2,(H,28,29)(H,25,26,30)/f/h26,28H
InChI_3D	1S/C23H15ClN4O2/c24-17-6-3-7-18-20(17)23(30)26-21(25-18)14-10-8-13(9-11-14)12-19-15-4-1-2-5-16(15)22(29)28-27-19/h1-11H,12H2,(H,28,29)(H,25,26,30)
AuxInfo	1/1/N:1,2,3,4,5,11,10,8,9,6,7,23,16,12,13,14,18,17,19,15,20,21,22,30,24,26,25,27,28,29/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;s6d7;d4;d5s13;;s8d9;s10d15;d11s15;s13;s12;s14;s15;s16s19;s17d20;d19;s20s22;s21s25;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s26;s27;/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;1.736,-3.0065,0;3.471,-3.0067,0;.8617,-7.5123,0;1.7378,-9.021,0;2.6033,-4.5093,0;1.7371,0,0;1.7358,1.0057,0;2.607,-7.517,0;2.6036,-2.4989,0;1.7357,-7.015,0;2.603,-8.5186,0;2.6038,-.4989,0;2.6032,-5.5093,0;2.6012,1.5124,0;3.4726,-7.0163,0;2.6037,-1.4989,0;1.73,-6.0122,0;3.4748,.0022,0;3.4745,-6.0113,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3384,-7.5167,0;3.4686,-9.0193,0;-.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;1.3023,-2.7577,0;3.9048,-2.758,0;.4288,-7.2621,0;1.7383,-9.521,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.9077,-5.7616,0;3.9064,1.258,0;
Duplicates	CHEMBL5188274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188274.sdf