CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106304 (6630)

Formula C₁₈H₁₇N₅

MW 303.37

InChIKey RWZVCYMQVVFEAI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.4793

PSA 68.24

MR 94.3731

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.1543

PM7_Total_Energy_ev -3370.22668

PM7_Electronic_Energy_ev -26330.88378

PM7_Dipole_Debye 2.17413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 317.55

PM7_COSMO_Volue_cubic_ang 364.11

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 2.623261242451497

OPENEYE_Name ~{N}4-(2,6-dimethylphenyl)imidazo[1,5-a]quinoxaline-4,9-diamine

SMILES c1cc(c(c(c1)C)Nc2c3cncn3c4c(n2)cccc4N)C

Canonical_SMILES Cc1cccc(c1Nc1nc2cccc(c2n2c1cnc2)N)C

InChI 1/C18H17N5/c1-11-5-3-6-12(2)16(11)22-18-15-9-20-10-23(15)17-13(19)7-4-8-14(17)21-18/h3-10H,19H2,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C18H17N5/c1-11-5-3-6-12(2)16(11)22-18-15-9-20-10-23(15)17-13(19)7-4-8-14(17)21-18/h3-10H,19H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:17,18,1,2,3,4,6,5,7,8,9,10,13,11,15,14,12,16,22,19,20,23,21/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d11;d6s12;d9s10;d7;s15;s9;s10;s7d8;s11d16;s8s12s15;s13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s22;s22;s23;/rC:4.9916,-3.8827,0;;4.124,-3.3855,0;5.859,-3.3849,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;2.814,2.4976,0;4.1236,-2.3803,0;5.8586,-2.3797,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5134,0;4.991,-1.8723,0;3.4726,1.0054,0;3.4748,.0022,0;3.256,-1.8831,0;6.726,-1.882,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;.8679,2.5134,0;4.9906,-.8723,0;4.9918,-4.3827,0;-.4327,-.2506,0;3.6914,-3.6363,0;6.2917,-3.6354,0;.8677,-.9978,0;-.4337,1.2543,0;4.7127,1.5719,0;2.4806,2.8702,0;3.0074,-2.317,0;3.5046,-1.4493,0;2.8221,-1.6346,0;6.9748,-2.3156,0;6.4771,-1.4483,0;7.1596,-1.6331,0;.4349,2.7634,0;1.3009,2.7634,0;5.4236,-.6222,0;

Duplicates CHEMBL106304

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106304.sdf

Formula	C₁₈H₁₇N₅
MW	303.37
InChIKey	RWZVCYMQVVFEAI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.4793
PSA	68.24
MR	94.3731
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.1543
PM7_Total_Energy_ev	-3370.22668
PM7_Electronic_Energy_ev	-26330.88378
PM7_Dipole_Debye	2.17413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	317.55
PM7_COSMO_Volue_cubic_ang	364.11
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	2.623261242451497
OPENEYE_Name	~{N}4-(2,6-dimethylphenyl)imidazo[1,5-a]quinoxaline-4,9-diamine
SMILES	c1cc(c(c(c1)C)Nc2c3cncn3c4c(n2)cccc4N)C
Canonical_SMILES	Cc1cccc(c1Nc1nc2cccc(c2n2c1cnc2)N)C
InChI	1/C18H17N5/c1-11-5-3-6-12(2)16(11)22-18-15-9-20-10-23(15)17-13(19)7-4-8-14(17)21-18/h3-10H,19H2,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C18H17N5/c1-11-5-3-6-12(2)16(11)22-18-15-9-20-10-23(15)17-13(19)7-4-8-14(17)21-18/h3-10H,19H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:17,18,1,2,3,4,6,5,7,8,9,10,13,11,15,14,12,16,22,19,20,23,21/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d11;d6s12;d9s10;d7;s15;s9;s10;s7d8;s11d16;s8s12s15;s13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s22;s22;s23;/rC:4.9916,-3.8827,0;;4.124,-3.3855,0;5.859,-3.3849,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;2.814,2.4976,0;4.1236,-2.3803,0;5.8586,-2.3797,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5134,0;4.991,-1.8723,0;3.4726,1.0054,0;3.4748,.0022,0;3.256,-1.8831,0;6.726,-1.882,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;.8679,2.5134,0;4.9906,-.8723,0;4.9918,-4.3827,0;-.4327,-.2506,0;3.6914,-3.6363,0;6.2917,-3.6354,0;.8677,-.9978,0;-.4337,1.2543,0;4.7127,1.5719,0;2.4806,2.8702,0;3.0074,-2.317,0;3.5046,-1.4493,0;2.8221,-1.6346,0;6.9748,-2.3156,0;6.4771,-1.4483,0;7.1596,-1.6331,0;.4349,2.7634,0;1.3009,2.7634,0;5.4236,-.6222,0;
Duplicates	CHEMBL106304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106304.sdf