CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185429 (2527215)

Formula C₉H₁₂N₂

MW 148.21

InChIKey SXLZJUPRTINRQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.7513

PSA 15.27

MR 53.7107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.69714

PM7_Total_Energy_ev -1639.28564

PM7_Electronic_Energy_ev -9338.50427

PM7_Dipole_Debye 3.10576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.275

PM7_LUMO_Energy_ev 0.667

PM7_COSMO_Area_square_ang 184.32

PM7_COSMO_Volue_cubic_ang 188.86

PM7_Electron_Affinity_ev -0.667

PM7_Ionization_Energy_ev 7.275

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -3.304

PM7_Electronigativity_ev 3.304

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 1.3745172500629563

OPENEYE_Name (4~{R})-4-methyl-2,3-dihydro-1~{H}-quinoxaline

SMILES c1ccc2c(c1)NCCN2C

Canonical_SMILES CN1CCNc2c1cccc2

InChI 1/C9H12N2/c1-11-7-6-10-8-4-2-3-5-9(8)11/h2-5,10H,6-7H2,1H3

InChI_3D 1S/C9H12N2/c1-11-7-6-10-8-4-2-3-5-9(8)11/h2-5,10H,6-7H2,1H3

AuxInfo 1/0/N:9,1,2,3,4,7,8,5,6,10,11/rA:23cCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s5s7;s6s8s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6037,-2.5046,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.6036,-3.0046,0;2.5999,1.0067,0;

Duplicates CHEMBL5185429

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185429.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	SXLZJUPRTINRQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.7513
PSA	15.27
MR	53.7107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.69714
PM7_Total_Energy_ev	-1639.28564
PM7_Electronic_Energy_ev	-9338.50427
PM7_Dipole_Debye	3.10576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.275
PM7_LUMO_Energy_ev	0.667
PM7_COSMO_Area_square_ang	184.32
PM7_COSMO_Volue_cubic_ang	188.86
PM7_Electron_Affinity_ev	-0.667
PM7_Ionization_Energy_ev	7.275
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-3.304
PM7_Electronigativity_ev	3.304
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	1.3745172500629563
OPENEYE_Name	(4~{R})-4-methyl-2,3-dihydro-1~{H}-quinoxaline
SMILES	c1ccc2c(c1)NCCN2C
Canonical_SMILES	CN1CCNc2c1cccc2
InChI	1/C9H12N2/c1-11-7-6-10-8-4-2-3-5-9(8)11/h2-5,10H,6-7H2,1H3
InChI_3D	1S/C9H12N2/c1-11-7-6-10-8-4-2-3-5-9(8)11/h2-5,10H,6-7H2,1H3
AuxInfo	1/0/N:9,1,2,3,4,7,8,5,6,10,11/rA:23cCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s5s7;s6s8s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s9;s10;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6037,-2.5046,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;3.1037,-2.5047,0;2.1037,-2.5045,0;2.6036,-3.0046,0;2.5999,1.0067,0;
Duplicates	CHEMBL5185429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185429.sdf