CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104103 (4242)

Formula C₁₆H₁₄ClN₃O₂

MW 315.76

InChIKey PJEJBYBXVLROKH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.117

PSA 56.27

MR 87.0757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.93788

PM7_Total_Energy_ev -3568.23277

PM7_Electronic_Energy_ev -24505.95238

PM7_Dipole_Debye 2.73586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -1.558

PM7_COSMO_Area_square_ang 324.65

PM7_COSMO_Volue_cubic_ang 354.91

PM7_Electron_Affinity_ev 1.558

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 3.6698403180212016

OPENEYE_Name ~{N}-(4-chlorophenyl)-6,7-dimethoxy-quinoxalin-2-amine

SMILES c1cc(ccc1Nc2cnc3cc(c(cc3n2)OC)OC)Cl

Canonical_SMILES COc1cc2nc(cnc2cc1OC)Nc1ccc(cc1)Cl

InChI 1/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,19,20)

AuxInfo 1/1/N:15,16,3,4,1,2,5,6,7,13,10,8,9,11,12,14,22,17,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s7;;;d7s8;s9d14;s10s14;s11s15;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;/rC:5.2081,-3.0012,0;3.4731,-3.001,0;5.208,-4.0064,0;3.473,-4.0062,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3407,-2.5036,0;;0,-1.0057,0;4.3404,-4.514,0;3.4748,-1.0035,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3403,-5.514,0;5.6408,-2.7506,0;3.0405,-2.7503,0;5.6417,-4.2552,0;3.0392,-4.2549,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;4.7738,-1.2537,0;

Duplicates CHEMBL104103

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104103.sdf

Formula	C₁₆H₁₄ClN₃O₂
MW	315.76
InChIKey	PJEJBYBXVLROKH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.117
PSA	56.27
MR	87.0757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.93788
PM7_Total_Energy_ev	-3568.23277
PM7_Electronic_Energy_ev	-24505.95238
PM7_Dipole_Debye	2.73586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-1.558
PM7_COSMO_Area_square_ang	324.65
PM7_COSMO_Volue_cubic_ang	354.91
PM7_Electron_Affinity_ev	1.558
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	3.6698403180212016
OPENEYE_Name	~{N}-(4-chlorophenyl)-6,7-dimethoxy-quinoxalin-2-amine
SMILES	c1cc(ccc1Nc2cnc3cc(c(cc3n2)OC)OC)Cl
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)Nc1ccc(cc1)Cl
InChI	1/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,19,20)
AuxInfo	1/1/N:15,16,3,4,1,2,5,6,7,13,10,8,9,11,12,14,22,17,19,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s5;s6d11;s3d4;s7;;;d7s8;s9d14;s10s14;s11s15;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;/rC:5.2081,-3.0012,0;3.4731,-3.001,0;5.208,-4.0064,0;3.473,-4.0062,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3407,-2.5036,0;;0,-1.0057,0;4.3404,-4.514,0;3.4748,-1.0035,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3403,-5.514,0;5.6408,-2.7506,0;3.0405,-2.7503,0;5.6417,-4.2552,0;3.0392,-4.2549,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;4.7738,-1.2537,0;
Duplicates	CHEMBL104103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104103.sdf