CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106834_p7 (7250)

Formula C₂₂H₂₃ClN₅O

MW 408.91

InChIKey XHKXHJOBGUVWLU-JDSWDJTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.3789

PSA 46.98

MR 124.94

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.369

PM7_Total_Energy_ev -4498.74983

PM7_Electronic_Energy_ev -38316.17996

PM7_Dipole_Debye 2.39975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -3.481

PM7_COSMO_Area_square_ang 406.41

PM7_COSMO_Volue_cubic_ang 474.73

PM7_Electron_Affinity_ev 3.481

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -7.483

PM7_Electronigativity_ev 7.483

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 6.995913168415792

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

SMILES c1ccc2c(c1)c3nc(cn3c(=O)n2C)C[NH+]4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CC[NH+](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/p+1/fC22H23ClN5O/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:0,1.0056,0;;9.1517,7.3189,0;9.9182,6.6766,0;.8679,1.5134,0;.8679,-.4978,0;8.2102,6.9816,0;9.7415,5.6871,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;8.0335,5.9921,0;8.7983,5.3398,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;6.9161,4.6705,0;6.3312,6.3037,0;5.9699,4.3316,0;5.3849,5.9648,0;2.6036,-2.2489,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;7.0921,5.6549,0;5.1996,4.9771,0;4.341,-.4975,0;8.6225,4.3553,0;-.4337,1.2543,0;-.4327,-.2506,0;9.2396,7.8111,0;10.3882,6.8473,0;.8679,2.0134,0;.8677,-.9978,0;7.8284,7.3044,0;10.1248,5.366,0;4.7127,1.5719,0;7.4161,4.6688,0;7.0009,4.1777,0;6.0838,6.7382,0;6.7164,6.6224,0;6.2185,3.8978,0;5.5865,4.0107,0;4.8849,5.9693,0;5.3016,6.4578,0;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;4.731,5.1514,0;

Duplicates CHEMBL106834_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p7.sdf

Formula	C₂₂H₂₃ClN₅O
MW	408.91
InChIKey	XHKXHJOBGUVWLU-JDSWDJTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.3789
PSA	46.98
MR	124.94
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.369
PM7_Total_Energy_ev	-4498.74983
PM7_Electronic_Energy_ev	-38316.17996
PM7_Dipole_Debye	2.39975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-3.481
PM7_COSMO_Area_square_ang	406.41
PM7_COSMO_Volue_cubic_ang	474.73
PM7_Electron_Affinity_ev	3.481
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-7.483
PM7_Electronigativity_ev	7.483
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	6.995913168415792
OPENEYE_Name	2-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methyl-imidazo[1,2-c]quinazolin-5-one
SMILES	c1ccc2c(c1)c3nc(cn3c(=O)n2C)C[NH+]4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CC[NH+](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/p+1/fC22H23ClN5O/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:0,1.0056,0;;9.1517,7.3189,0;9.9182,6.6766,0;.8679,1.5134,0;.8679,-.4978,0;8.2102,6.9816,0;9.7415,5.6871,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;8.0335,5.9921,0;8.7983,5.3398,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;6.9161,4.6705,0;6.3312,6.3037,0;5.9699,4.3316,0;5.3849,5.9648,0;2.6036,-2.2489,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;7.0921,5.6549,0;5.1996,4.9771,0;4.341,-.4975,0;8.6225,4.3553,0;-.4337,1.2543,0;-.4327,-.2506,0;9.2396,7.8111,0;10.3882,6.8473,0;.8679,2.0134,0;.8677,-.9978,0;7.8284,7.3044,0;10.1248,5.366,0;4.7127,1.5719,0;7.4161,4.6688,0;7.0009,4.1777,0;6.0838,6.7382,0;6.7164,6.6224,0;6.2185,3.8978,0;5.5865,4.0107,0;4.8849,5.9693,0;5.3016,6.4578,0;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;4.731,5.1514,0;
Duplicates	CHEMBL106834_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106834_p7.sdf