CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193568 (2536073)

Formula C₂₅H₂₀N₄O₃

MW 424.46

InChIKey HZVDEZFJZDVSOL-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

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 3.56

logP 3.7344

PSA 100.73

MR 124.632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.62474

PM7_Total_Energy_ev -4970.62829

PM7_Electronic_Energy_ev -41860.34089

PM7_Dipole_Debye 4.3026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 421.02

PM7_COSMO_Volue_cubic_ang 488.51

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 3.2065697877652934

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5cccc(c5c(=O)[nH]4)C

Canonical_SMILES COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2cccc(c2c(=O)[nH]1)C

InChI 1/C25H20N4O3/c1-14-6-5-9-19-22(14)25(31)27-23(26-19)16-11-10-15(21(13-16)32-2)12-20-17-7-3-4-8-18(17)24(30)29-28-20/h3-11,13H,12H2,1-2H3,(H,29,30)(H,26,27,31)/f/h27,29H

InChI_3D 1S/C25H20N4O3/c1-14-6-5-9-19-22(14)25(31)27-23(26-19)16-11-10-15(21(13-16)32-2)12-20-17-7-3-4-8-18(17)24(30)29-28-20/h3-11,13H,12H2,1-2H3,(H,29,30)(H,26,27,31)

AuxInfo 1/1/N:23,24,1,2,3,7,4,5,9,8,6,25,10,15,16,11,12,13,17,19,18,14,20,21,22,26,28,27,29,30,31,32/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;s6d10;d4;d5s12;;s7d14;s8;d9s14;s10d16;s12;s11;s13;s14;s15;;s16s19;s17d20;d19;s20s22;s21s27;d21;d22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:;0,1.0057,0;.8406,-8.5049,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.709,-9.0119,0;1.7315,-2.9988,0;.8395,-7.4993,0;3.4664,-4.0041,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.5764,-8.5133,0;2.6036,-2.4989,0;1.7157,-7.0059,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;3.4398,-9.0178,0;5.2075,-3.0043,0;2.6037,-1.4989,0;1.7145,-6.003,0;3.4748,.0022,0;3.459,-6.0099,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3162,-7.519,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;.4071,-8.7541,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.7073,-9.5119,0;1.2989,-2.7481,0;.4077,-7.2472,0;3.8979,-4.2567,0;3.6921,-8.5861,0;3.1876,-9.4495,0;3.8716,-9.27,0;4.9562,-3.4366,0;5.4588,-2.5721,0;5.6398,-3.2556,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.8932,-5.762,0;3.9064,1.258,0;

Duplicates CHEMBL5193568

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193568.sdf

Formula	C₂₅H₂₀N₄O₃
MW	424.46
InChIKey	HZVDEZFJZDVSOL-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
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	3.56
logP	3.7344
PSA	100.73
MR	124.632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.62474
PM7_Total_Energy_ev	-4970.62829
PM7_Electronic_Energy_ev	-41860.34089
PM7_Dipole_Debye	4.3026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	421.02
PM7_COSMO_Volue_cubic_ang	488.51
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	3.2065697877652934
OPENEYE_Name	2-[3-methoxy-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-5-methyl-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3OC)c4nc5cccc(c5c(=O)[nH]4)C
Canonical_SMILES	COc1cc(ccc1Cc1n[nH]c(=O)c2c1cccc2)c1nc2cccc(c2c(=O)[nH]1)C
InChI	1/C25H20N4O3/c1-14-6-5-9-19-22(14)25(31)27-23(26-19)16-11-10-15(21(13-16)32-2)12-20-17-7-3-4-8-18(17)24(30)29-28-20/h3-11,13H,12H2,1-2H3,(H,29,30)(H,26,27,31)/f/h27,29H
InChI_3D	1S/C25H20N4O3/c1-14-6-5-9-19-22(14)25(31)27-23(26-19)16-11-10-15(21(13-16)32-2)12-20-17-7-3-4-8-18(17)24(30)29-28-20/h3-11,13H,12H2,1-2H3,(H,29,30)(H,26,27,31)
AuxInfo	1/1/N:23,24,1,2,3,7,4,5,9,8,6,25,10,15,16,11,12,13,17,19,18,14,20,21,22,26,28,27,29,30,31,32/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;s6d10;d4;d5s12;;s7d14;s8;d9s14;s10d16;s12;s11;s13;s14;s15;;s16s19;s17d20;d19;s20s22;s21s27;d21;d22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:;0,1.0057,0;.8406,-8.5049,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.709,-9.0119,0;1.7315,-2.9988,0;.8395,-7.4993,0;3.4664,-4.0041,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.5764,-8.5133,0;2.6036,-2.4989,0;1.7157,-7.0059,0;3.4755,-2.999,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;3.4398,-9.0178,0;5.2075,-3.0043,0;2.6037,-1.4989,0;1.7145,-6.003,0;3.4748,.0022,0;3.459,-6.0099,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3162,-7.519,0;4.343,-2.5017,0;-.4327,-.2506,0;-.4337,1.2544,0;.4071,-8.7541,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.7073,-9.5119,0;1.2989,-2.7481,0;.4077,-7.2472,0;3.8979,-4.2567,0;3.6921,-8.5861,0;3.1876,-9.4495,0;3.8716,-9.27,0;4.9562,-3.4366,0;5.4588,-2.5721,0;5.6398,-3.2556,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.8932,-5.762,0;3.9064,1.258,0;
Duplicates	CHEMBL5193568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193568.sdf