CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192097 (2534465)

Formula C₂₄H₁₇BrN₄O₂

MW 473.33

InChIKey SOOGWSUOXXBDAV-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

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 4.5

logP 4.4883

PSA 91.5

MR 125.84

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.07093

PM7_Total_Energy_ev -4734.60506

PM7_Electronic_Energy_ev -38103.56641

PM7_Dipole_Debye 7.27138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 424.5

PM7_COSMO_Volue_cubic_ang 483.64

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 3.391817530354237

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

SMILES c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3C)c4nc5ccc(cc5c(=O)[nH]4)Br

Canonical_SMILES Brc1ccc2c(c1)c(=O)[nH]c(n2)c1ccc(c(c1)C)Cc1n[nH]c(=O)c2c1cccc2

InChI 1/C24H17BrN4O2/c1-13-10-15(22-26-20-9-8-16(25)12-19(20)23(30)27-22)7-6-14(13)11-21-17-4-2-3-5-18(17)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H

InChI_3D 1S/C24H17BrN4O2/c1-13-10-15(22-26-20-9-8-16(25)12-19(20)23(30)27-22)7-6-14(13)11-21-17-4-2-3-5-18(17)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)

AuxInfo 1/1/N:23,1,2,3,4,6,5,8,7,9,24,10,16,15,11,18,12,13,14,17,19,20,22,21,31,25,27,26,28,30,29/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s5d9;d3;d4s12;s10;s6;s9d15;s7d14;s8d10;s12;s11;s13;s14;s16;s15s19;s17d20;d19;s20s22;s21s26;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;.8395,-7.4993,0;.8406,-8.5049,0;3.4664,-4.0041,0;2.5764,-8.5133,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.6036,-2.4989,0;3.4755,-2.999,0;1.7157,-7.0059,0;1.709,-9.0119,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;4.343,-2.5017,0;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;1.7056,-10.0119,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;.4077,-7.2472,0;.4071,-8.7541,0;3.8979,-4.2567,0;3.0081,-8.7655,0;4.0944,-2.0679,0;4.5917,-2.9354,0;4.7768,-2.253,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.8932,-5.762,0;3.9064,1.258,0;

Duplicates CHEMBL5192097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192097.sdf

Formula	C₂₄H₁₇BrN₄O₂
MW	473.33
InChIKey	SOOGWSUOXXBDAV-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
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	4.5
logP	4.4883
PSA	91.5
MR	125.84
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.07093
PM7_Total_Energy_ev	-4734.60506
PM7_Electronic_Energy_ev	-38103.56641
PM7_Dipole_Debye	7.27138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	424.5
PM7_COSMO_Volue_cubic_ang	483.64
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	3.391817530354237
OPENEYE_Name	6-bromo-2-[3-methyl-4-[(4-oxo-3~{H}-phthalazin-1-yl)methyl]phenyl]-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3C)c4nc5ccc(cc5c(=O)[nH]4)Br
Canonical_SMILES	Brc1ccc2c(c1)c(=O)[nH]c(n2)c1ccc(c(c1)C)Cc1n[nH]c(=O)c2c1cccc2
InChI	1/C24H17BrN4O2/c1-13-10-15(22-26-20-9-8-16(25)12-19(20)23(30)27-22)7-6-14(13)11-21-17-4-2-3-5-18(17)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)/f/h27,29H
InChI_3D	1S/C24H17BrN4O2/c1-13-10-15(22-26-20-9-8-16(25)12-19(20)23(30)27-22)7-6-14(13)11-21-17-4-2-3-5-18(17)24(31)29-28-21/h2-10,12H,11H2,1H3,(H,29,31)(H,26,27,30)
AuxInfo	1/1/N:23,1,2,3,4,6,5,8,7,9,24,10,16,15,11,18,12,13,14,17,19,20,22,21,31,25,27,26,28,30,29/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s5d9;d3;d4s12;s10;s6;s9d15;s7d14;s8d10;s12;s11;s13;s14;s16;s15s19;s17d20;d19;s20s22;s21s26;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s27;s28;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7313,-3.9989,0;1.7315,-2.9988,0;.8395,-7.4993,0;.8406,-8.5049,0;3.4664,-4.0041,0;2.5764,-8.5133,0;2.5944,-4.504,0;1.7371,0,0;1.7358,1.0057,0;2.5848,-7.5117,0;2.6036,-2.4989,0;3.4755,-2.999,0;1.7157,-7.0059,0;1.709,-9.0119,0;2.6038,-.4989,0;2.5899,-5.504,0;2.6012,1.5124,0;3.4526,-7.0148,0;4.343,-2.5017,0;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;1.7056,-10.0119,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;1.2976,-4.2475,0;1.2989,-2.7481,0;.4077,-7.2472,0;.4071,-8.7541,0;3.8979,-4.2567,0;3.0081,-8.7655,0;4.0944,-2.0679,0;4.5917,-2.9354,0;4.7768,-2.253,0;2.1037,-1.4988,0;3.1037,-1.499,0;3.8932,-5.762,0;3.9064,1.258,0;
Duplicates	CHEMBL5192097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192097.sdf