CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107300_p0 (7781)

Formula C₂₂H₂₁BrClN₅O

MW 486.8

InChIKey JEEXAOJJGUXOFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.9272

PSA 45.78

MR 131.677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.02679

PM7_Total_Energy_ev -4699.91049

PM7_Electronic_Energy_ev -40856.04326

PM7_Dipole_Debye 5.88458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 419.05

PM7_COSMO_Volue_cubic_ang 502.22

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 2.805350175273021

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

SMILES c1ccc2c(c1)c3nc(c(n3c(=O)n2C)CN4CCN(CC4)c5ccccc5Cl)Br

Canonical_SMILES Clc1ccccc1N1CCN(CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C

InChI 1/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3

InChI_3D 1S/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3

AuxInfo 1/0/N:21,1,4,2,3,5,8,6,7,19,20,17,18,22,9,12,10,11,13,14,15,16,30,29,23,25,27,26,24,28/E:(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;s13;s14d15;s13s15s16;s10s16s21;s11s17s18;s19s20s22;d16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/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;7.4743,.088,0;7.8406,1.7837,0;6.4918,.3002,0;6.8581,1.9959,0;2.6036,-2.2489,0;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;7.8979,-.1776,0;7.2858,-.3752,0;7.8601,2.2833,0;8.336,1.8507,0;6.4737,-.1995,0;5.9967,.2303,0;6.436,2.2639,0;7.0478,2.4585,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;5.307,1.9551,0;5.0959,.9776,0;

Duplicates CHEMBL107300_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p0.sdf

Formula	C₂₂H₂₁BrClN₅O
MW	486.8
InChIKey	JEEXAOJJGUXOFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.9272
PSA	45.78
MR	131.677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.02679
PM7_Total_Energy_ev	-4699.91049
PM7_Electronic_Energy_ev	-40856.04326
PM7_Dipole_Debye	5.88458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	419.05
PM7_COSMO_Volue_cubic_ang	502.22
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	2.805350175273021
OPENEYE_Name	2-bromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3nc(c(n3c(=O)n2C)CN4CCN(CC4)c5ccccc5Cl)Br
Canonical_SMILES	Clc1ccccc1N1CCN(CC1)Cc1c(Br)nc2n1c(=O)n(c1c2cccc1)C
InChI	1/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3
InChI_3D	1S/C22H21BrClN5O/c1-26-17-8-4-2-6-15(17)21-25-20(23)19(29(21)22(26)30)14-27-10-12-28(13-11-27)18-9-5-3-7-16(18)24/h2-9H,10-14H2,1H3
AuxInfo	1/0/N:21,1,4,2,3,5,8,6,7,19,20,17,18,22,9,12,10,11,13,14,15,16,30,29,23,25,27,26,24,28/E:(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;d13;s9;;;;s17;s18;;s13;s14d15;s13s15s16;s10s16s21;s11s17s18;s19s20s22;d16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/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;7.4743,.088,0;7.8406,1.7837,0;6.4918,.3002,0;6.8581,1.9959,0;2.6036,-2.2489,0;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;7.8979,-.1776,0;7.2858,-.3752,0;7.8601,2.2833,0;8.336,1.8507,0;6.4737,-.1995,0;5.9967,.2303,0;6.436,2.2639,0;7.0478,2.4585,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;5.307,1.9551,0;5.0959,.9776,0;
Duplicates	CHEMBL107300_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107300_p0.sdf