CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08055 (7585)

Formula C₁₈H₁₃ClN₄

MW 320.78

InChIKey NNBICZMPIJMWGC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.8663

PSA 42.22

MR 92.9767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.67994

PM7_Total_Energy_ev -3396.27362

PM7_Electronic_Energy_ev -24579.62448

PM7_Dipole_Debye 3.93825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 328.09

PM7_COSMO_Volue_cubic_ang 364.03

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.9631628272251307

OPENEYE_Name ~{N}-(2-chlorophenyl)-5-phenyl-imidazo[1,5-a]pyrazin-8-amine

SMILES c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl

Canonical_SMILES Clc1ccccc1Nc1ncc(n2c1cnc2)c1ccccc1

InChI 1/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)/f/h22H

InChI_3D 1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,10,16,11,12,14,13,17,15,18,23,19,20,22,21/E:(2,3)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;d10;;s12d16;s15;s10d11;s16d18;s11s15s17;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s22;/rC:.868,3.5183,0;1.7355,3.0208,0;.0005,3.0208,0;-.8628,-4.508,0;-1.7315,-4.0126,0;1.7355,2.0156,0;.0005,2.0156,0;.0035,-4.0084,0;-1.7339,-3.0074,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;.0011,-3.0032,0;-.8676,-2.4976,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-.87,-1.4976,0;.868,4.0183,0;2.1681,3.2714,0;-.4321,3.2714,0;-.8616,-5.008,0;-2.1635,-4.2642,0;2.1692,1.7669,0;-.4332,1.7669,0;.4368,-4.258,0;-2.1682,-2.7597,0;2.8483,-1.7939,0;2.8483,.7865,0;-.4337,.2487,0;1.3003,-2.7539,0;

Duplicates DB08055

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08055.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08055.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08055.sdf

Formula	C₁₈H₁₃ClN₄
MW	320.78
InChIKey	NNBICZMPIJMWGC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.8663
PSA	42.22
MR	92.9767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.67994
PM7_Total_Energy_ev	-3396.27362
PM7_Electronic_Energy_ev	-24579.62448
PM7_Dipole_Debye	3.93825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	328.09
PM7_COSMO_Volue_cubic_ang	364.03
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.9631628272251307
OPENEYE_Name	~{N}-(2-chlorophenyl)-5-phenyl-imidazo[1,5-a]pyrazin-8-amine
SMILES	c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl
Canonical_SMILES	Clc1ccccc1Nc1ncc(n2c1cnc2)c1ccccc1
InChI	1/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)/f/h22H
InChI_3D	1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,10,16,11,12,14,13,17,15,18,23,19,20,22,21/E:(2,3)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;d10;;s12d16;s15;s10d11;s16d18;s11s15s17;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s22;/rC:.868,3.5183,0;1.7355,3.0208,0;.0005,3.0208,0;-.8628,-4.508,0;-1.7315,-4.0126,0;1.7355,2.0156,0;.0005,2.0156,0;.0035,-4.0084,0;-1.7339,-3.0074,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;.0011,-3.0032,0;-.8676,-2.4976,0;1.736,-1.0071,0;;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-.87,-1.4976,0;.868,4.0183,0;2.1681,3.2714,0;-.4321,3.2714,0;-.8616,-5.008,0;-2.1635,-4.2642,0;2.1692,1.7669,0;-.4332,1.7669,0;.4368,-4.258,0;-2.1682,-2.7597,0;2.8483,-1.7939,0;2.8483,.7865,0;-.4337,.2487,0;1.3003,-2.7539,0;
Duplicates	DB08055
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08055.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08055.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08055.sdf