CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106834_p0 (7249)

Formula C₂₂H₂₂ClN₅O

MW 407.9

InChIKey XHKXHJOBGUVWLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

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 2.82

logP 3.1647

PSA 45.78

MR 123.977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.04163

PM7_Total_Energy_ev -4491.12987

PM7_Electronic_Energy_ev -37502.31037

PM7_Dipole_Debye 4.8725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 407.53

PM7_COSMO_Volue_cubic_ang 472.56

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 2.735202813794947

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

SMILES c1ccc2c(c1)c3nc(cn3c(=O)n2C)CN4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CCN(CC1)Cc1nc2n(c1)c(=O)n(c1c2cccc1)C

InChI 1/C22H22ClN5O/c1-25-19-8-4-2-6-17(19)21-24-16(15-28(21)22(25)29)14-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,15H,10-14H2,1H3

InChI_3D 1S/C22H22ClN5O/c1-25-19-8-4-2-6-17(19)21-24-16(15-28(21)22(25)29)14-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,15H,10-14H2,1H3

AuxInfo 1/0/N:21,1,4,2,3,5,8,6,7,19,20,17,18,22,9,14,10,13,11,12,15,16,29,23,25,27,26,24,28/E:(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s14d15;s9s15s16;s11s16s21;s12s17s18;s19s20s22;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:0,1.0056,0;;6.3364,8.6659,0;7.3364,8.6686,0;.8679,1.5134,0;.8679,-.4978,0;5.8336,7.8015,0;7.8388,7.7979,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;6.336,6.9308,0;7.3411,6.9246,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;6.3328,5.2002,0;4.8332,6.0724,0;5.8275,4.3313,0;4.3279,5.2035,0;2.6036,-2.2489,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;5.8332,6.0664,0;4.8225,4.3287,0;4.341,-.4975,0;7.8409,6.0585,0;-.4337,1.2543,0;-.4327,-.2506,0;6.0865,9.099,0;7.5859,9.1019,0;.8679,2.0134,0;.8677,-.9978,0;5.3336,7.8023,0;8.3388,7.7993,0;4.7127,1.5719,0;6.7163,5.521,0;6.7151,4.8779,0;4.3641,6.2453,0;4.9226,6.5643,0;6.2971,4.1597,0;5.741,3.8389,0;3.9426,4.8849,0;3.9465,5.5269,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;3.8876,3.7157,0;4.752,3.2129,0;

Duplicates CHEMBL106834_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p0.sdf

Formula	C₂₂H₂₂ClN₅O
MW	407.9
InChIKey	XHKXHJOBGUVWLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
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	2.82
logP	3.1647
PSA	45.78
MR	123.977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.04163
PM7_Total_Energy_ev	-4491.12987
PM7_Electronic_Energy_ev	-37502.31037
PM7_Dipole_Debye	4.8725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	407.53
PM7_COSMO_Volue_cubic_ang	472.56
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	2.735202813794947
OPENEYE_Name	2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3nc(cn3c(=O)n2C)CN4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CCN(CC1)Cc1nc2n(c1)c(=O)n(c1c2cccc1)C
InChI	1/C22H22ClN5O/c1-25-19-8-4-2-6-17(19)21-24-16(15-28(21)22(25)29)14-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,15H,10-14H2,1H3
InChI_3D	1S/C22H22ClN5O/c1-25-19-8-4-2-6-17(19)21-24-16(15-28(21)22(25)29)14-26-10-12-27(13-11-26)20-9-5-3-7-18(20)23/h2-9,15H,10-14H2,1H3
AuxInfo	1/0/N:21,1,4,2,3,5,8,6,7,19,20,17,18,22,9,14,10,13,11,12,15,16,29,23,25,27,26,24,28/E:(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s14d15;s9s15s16;s11s16s21;s12s17s18;s19s20s22;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;/rC:0,1.0056,0;;6.3364,8.6659,0;7.3364,8.6686,0;.8679,1.5134,0;.8679,-.4978,0;5.8336,7.8015,0;7.8388,7.7979,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;6.336,6.9308,0;7.3411,6.9246,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;6.3328,5.2002,0;4.8332,6.0724,0;5.8275,4.3313,0;4.3279,5.2035,0;2.6036,-2.2489,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;5.8332,6.0664,0;4.8225,4.3287,0;4.341,-.4975,0;7.8409,6.0585,0;-.4337,1.2543,0;-.4327,-.2506,0;6.0865,9.099,0;7.5859,9.1019,0;.8679,2.0134,0;.8677,-.9978,0;5.3336,7.8023,0;8.3388,7.7993,0;4.7127,1.5719,0;6.7163,5.521,0;6.7151,4.8779,0;4.3641,6.2453,0;4.9226,6.5643,0;6.2971,4.1597,0;5.741,3.8389,0;3.9426,4.8849,0;3.9465,5.5269,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;3.8876,3.7157,0;4.752,3.2129,0;
Duplicates	CHEMBL106834_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p0.sdf