CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110783_p0 (11668)

Formula C₂₃H₂₅ClN₆

MW 420.94

InChIKey HIEYQVDWMVWKRZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.8057

PSA 48.7

MR 131.08

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.95838

PM7_Total_Energy_ev -4544.96955

PM7_Electronic_Energy_ev -40404.19427

PM7_Dipole_Debye 2.86433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.739

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 419.19

PM7_COSMO_Volue_cubic_ang 497.55

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 7.739

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -4.137

PM7_Electronigativity_ev 4.137

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 2.375731399222654

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-8-[(4~{S})-4-methyl-1,4-diazepan-1-yl]imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CCCN(CC5)C)C

Canonical_SMILES CN1CCCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl

InChI 1/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)/f/h27H

InChI_3D 1S/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:22,23,1,17,2,5,4,3,19,18,21,20,6,7,8,9,12,14,10,11,15,13,16,30,24,25,29,28,27,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;s17;s17;;s20;s9;;s7d8;s10d16;s8s11s15;s12s18s20;s19s21s23;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s29;/rC:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;-2.6564,1.2304,0;-1.6928,.9384,0;-3.0311,2.1609,0;-.7964,2.5075,0;-1.5375,3.1882,0;6.0789,-2.2457,0;-3.0981,3.8539,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-2.5309,3.0303,0;4.341,-.4975,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;-2.6906,.7316,0;-3.1502,1.1522,0;-1.3253,.5993,0;-1.9411,.5044,0;-3.4424,1.8766,0;-3.399,2.4995,0;-.5485,2.9417,0;-.3179,2.3622,0;-1.7235,3.6523,0;-1.1261,3.4723,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-3.5099,3.5703,0;-2.6864,4.1375,0;-3.3818,4.2657,0;4.7739,-.2474,0;

Duplicates CHEMBL110783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p0.sdf

Formula	C₂₃H₂₅ClN₆
MW	420.94
InChIKey	HIEYQVDWMVWKRZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.8057
PSA	48.7
MR	131.08
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.95838
PM7_Total_Energy_ev	-4544.96955
PM7_Electronic_Energy_ev	-40404.19427
PM7_Dipole_Debye	2.86433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.739
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	419.19
PM7_COSMO_Volue_cubic_ang	497.55
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	7.739
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-4.137
PM7_Electronigativity_ev	4.137
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	2.375731399222654
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-8-[(4~{S})-4-methyl-1,4-diazepan-1-yl]imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CCCN(CC5)C)C
Canonical_SMILES	CN1CCCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)/f/h27H
InChI_3D	1S/C23H25ClN6/c1-16-5-3-6-18(24)22(16)27-23-21-14-25-15-30(21)20-13-17(7-8-19(20)26-23)29-10-4-9-28(2)11-12-29/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:22,23,1,17,2,5,4,3,19,18,21,20,6,7,8,9,12,14,10,11,15,13,16,30,24,25,29,28,27,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;s17;s17;;s20;s9;;s7d8;s10d16;s8s11s15;s12s18s20;s19s21s23;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s29;/rC:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;-2.6564,1.2304,0;-1.6928,.9384,0;-3.0311,2.1609,0;-.7964,2.5075,0;-1.5375,3.1882,0;6.0789,-2.2457,0;-3.0981,3.8539,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-2.5309,3.0303,0;4.341,-.4975,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;-2.6906,.7316,0;-3.1502,1.1522,0;-1.3253,.5993,0;-1.9411,.5044,0;-3.4424,1.8766,0;-3.399,2.4995,0;-.5485,2.9417,0;-.3179,2.3622,0;-1.7235,3.6523,0;-1.1261,3.4723,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-3.5099,3.5703,0;-2.6864,4.1375,0;-3.3818,4.2657,0;4.7739,-.2474,0;
Duplicates	CHEMBL110783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110783_p0.sdf