CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106186_p0_t0 (6496)

Formula C₂₂H₂₃N₅O₂

MW 389.46

InChIKey LXZGNBVSBAMFGA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9218

PSA 66.13

MR 119.755

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.38832

PM7_Total_Energy_ev -4532.02841

PM7_Electronic_Energy_ev -37859.92459

PM7_Dipole_Debye 2.54446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.99

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 399.77

PM7_COSMO_Volue_cubic_ang 460.82

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 7.99

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 2.7725005630630633

OPENEYE_Name 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]imidazo[1,2-c]quinazolin-5-ol

SMILES c1ccc2c(c1)c3nc(cn3c(n2)O)CN4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)Cc1nc2n(c1)c(O)nc1c2cccc1

InChI 1/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/f/h28H

InChI_3D 1S/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,22,9,14,10,11,12,13,15,16,23,24,27,26,25,28,29/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s14d15;s11d16;s9s15s16;s12s17s18;s19s20s22;s16;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;/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;8.8409,6.0582,0;4.3198,3.4643,0;2.814,2.4976,0;2.6038,-.4989,0;3.4726,1.0054,0;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;8.841,6.5582,0;8.8408,5.5582,0;9.3409,6.0581,0;3.8876,3.7157,0;4.752,3.2129,0;4.7739,-.2474,0;

Duplicates CHEMBL106186_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t0.sdf

Formula	C₂₂H₂₃N₅O₂
MW	389.46
InChIKey	LXZGNBVSBAMFGA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9218
PSA	66.13
MR	119.755
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.38832
PM7_Total_Energy_ev	-4532.02841
PM7_Electronic_Energy_ev	-37859.92459
PM7_Dipole_Debye	2.54446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.99
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	399.77
PM7_COSMO_Volue_cubic_ang	460.82
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	7.99
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	2.7725005630630633
OPENEYE_Name	2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]imidazo[1,2-c]quinazolin-5-ol
SMILES	c1ccc2c(c1)c3nc(cn3c(n2)O)CN4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)Cc1nc2n(c1)c(O)nc1c2cccc1
InChI	1/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/f/h28H
InChI_3D	1S/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,22,9,14,10,11,12,13,15,16,23,24,27,26,25,28,29/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s14d15;s11d16;s9s15s16;s12s17s18;s19s20s22;s16;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s28;/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;8.8409,6.0582,0;4.3198,3.4643,0;2.814,2.4976,0;2.6038,-.4989,0;3.4726,1.0054,0;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;8.841,6.5582,0;8.8408,5.5582,0;9.3409,6.0581,0;3.8876,3.7157,0;4.752,3.2129,0;4.7739,-.2474,0;
Duplicates	CHEMBL106186_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t0.sdf