CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108059_p0 (8622)

Formula C₂₃H₂₄BrN₅O₂

MW 482.38

InChIKey WUCODQAADGJJAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.2824

PSA 55.01

MR 133.159

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.64736

PM7_Total_Energy_ev -4891.12159

PM7_Electronic_Energy_ev -43729.26784

PM7_Dipole_Debye 4.00591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 427.3

PM7_COSMO_Volue_cubic_ang 512.88

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 2.7331967680608367

OPENEYE_Name 2-bromo-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one

SMILES c1ccc2c(c1)c3nc(c(n3c(=O)n2C)CN4CCN(CC4)c5ccccc5OC)Br

Canonical_SMILES COc1ccccc1N1CCN(CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C

InChI 1/C23H24BrN5O2/c1-26-17-8-4-3-7-16(17)22-25-21(24)19(29(22)23(26)30)15-27-11-13-28(14-12-27)18-9-5-6-10-20(18)31-2/h3-10H,11-15H2,1-2H3

InChI_3D 1S/C23H24BrN5O2/c1-26-17-8-4-3-7-16(17)22-25-21(24)19(29(22)23(26)30)15-27-11-13-28(14-12-27)18-9-5-6-10-20(18)31-2/h3-10H,11-15H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,23,9,10,11,13,12,14,15,16,31,24,26,28,27,25,29,30/E:(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;;s13;s14d15;s13s15s16;s10s16s21;s11s17s18;s19s20s23;d16;s12s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:0,1.0056,0;;10.7716,1.1553,0;11.0831,.205,0;.8679,1.5134,0;.8679,-.4978,0;9.7941,1.3664,0;10.4102,-.5418,0;1.7358,1.0056,0;1.7371,0,0;9.1212,.6196,0;9.4259,-.3383,0;4.224,1.6775,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;7.8406,1.7837,0;7.4743,.088,0;6.8581,1.9959,0;6.4918,.3002,0;2.6036,-2.2489,0;9.0651,-2.0323,0;5.2015,1.4664,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;8.1438,.8307,0;6.1789,1.2552,0;4.341,-.4975,0;8.7565,-1.0812,0;4.3198,3.4643,0;-.4337,1.2543,0;-.4327,-.2506,0;11.1063,1.5267,0;11.5722,.1015,0;.8679,2.0134,0;.8677,-.9978,0;9.6405,1.8422,0;10.5659,-1.0169,0;8.336,1.8507,0;7.8601,2.2833,0;7.2858,-.3752,0;7.8979,-.1776,0;7.0478,2.4585,0;6.436,2.2639,0;5.9967,.2303,0;6.4737,-.1995,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;9.5407,-1.878,0;8.5895,-2.1867,0;9.2195,-2.5079,0;5.307,1.9551,0;5.0959,.9776,0;

Duplicates CHEMBL108059_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p0.sdf

Formula	C₂₃H₂₄BrN₅O₂
MW	482.38
InChIKey	WUCODQAADGJJAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.2824
PSA	55.01
MR	133.159
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.64736
PM7_Total_Energy_ev	-4891.12159
PM7_Electronic_Energy_ev	-43729.26784
PM7_Dipole_Debye	4.00591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	427.3
PM7_COSMO_Volue_cubic_ang	512.88
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	2.7331967680608367
OPENEYE_Name	2-bromo-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3nc(c(n3c(=O)n2C)CN4CCN(CC4)c5ccccc5OC)Br
Canonical_SMILES	COc1ccccc1N1CCN(CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C
InChI	1/C23H24BrN5O2/c1-26-17-8-4-3-7-16(17)22-25-21(24)19(29(22)23(26)30)15-27-11-13-28(14-12-27)18-9-5-6-10-20(18)31-2/h3-10H,11-15H2,1-2H3
InChI_3D	1S/C23H24BrN5O2/c1-26-17-8-4-3-7-16(17)22-25-21(24)19(29(22)23(26)30)15-27-11-13-28(14-12-27)18-9-5-6-10-20(18)31-2/h3-10H,11-15H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,8,19,20,17,18,23,9,10,11,13,12,14,15,16,31,24,26,28,27,25,29,30/E:(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;;s13;s14d15;s13s15s16;s10s16s21;s11s17s18;s19s20s23;d16;s12s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:0,1.0056,0;;10.7716,1.1553,0;11.0831,.205,0;.8679,1.5134,0;.8679,-.4978,0;9.7941,1.3664,0;10.4102,-.5418,0;1.7358,1.0056,0;1.7371,0,0;9.1212,.6196,0;9.4259,-.3383,0;4.224,1.6775,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;7.8406,1.7837,0;7.4743,.088,0;6.8581,1.9959,0;6.4918,.3002,0;2.6036,-2.2489,0;9.0651,-2.0323,0;5.2015,1.4664,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;8.1438,.8307,0;6.1789,1.2552,0;4.341,-.4975,0;8.7565,-1.0812,0;4.3198,3.4643,0;-.4337,1.2543,0;-.4327,-.2506,0;11.1063,1.5267,0;11.5722,.1015,0;.8679,2.0134,0;.8677,-.9978,0;9.6405,1.8422,0;10.5659,-1.0169,0;8.336,1.8507,0;7.8601,2.2833,0;7.2858,-.3752,0;7.8979,-.1776,0;7.0478,2.4585,0;6.436,2.2639,0;5.9967,.2303,0;6.4737,-.1995,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;9.5407,-1.878,0;8.5895,-2.1867,0;9.2195,-2.5079,0;5.307,1.9551,0;5.0959,.9776,0;
Duplicates	CHEMBL108059_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108059_p0.sdf