CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186141 (2527968)

Formula C₁₀H₁₄N₂

MW 162.23

InChIKey YMURGKFZQPVOQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.4969

PSA 24.06

MR 58.5824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.22668

PM7_Total_Energy_ev -1789.77383

PM7_Electronic_Energy_ev -10765.54031

PM7_Dipole_Debye 2.85676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.392

PM7_LUMO_Energy_ev 0.669

PM7_COSMO_Area_square_ang 203.65

PM7_COSMO_Volue_cubic_ang 211.64

PM7_Electron_Affinity_ev -0.669

PM7_Ionization_Energy_ev 7.392

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -3.3615

PM7_Electronigativity_ev 3.3615

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 1.4017717714923708

OPENEYE_Name (2~{S})-2,5-dimethyl-1,2,3,4-tetrahydroquinoxaline

SMILES c1cc(c2c(c1)NC(CN2)C)C

Canonical_SMILES C[C@H]1CNc2c(N1)cccc2C

InChI 1/C10H14N2/c1-7-4-3-5-9-10(7)11-6-8(2)12-9/h3-5,8,11-12H,6H2,1-2H3

InChI_3D 1S/C10H14N2/c1-7-4-3-5-9-10(7)11-6-8(2)12-9/h3-5,8,11-12H,6H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:9,10,1,2,3,7,4,8,5,6,11,12/rA:26cCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s4;s8;s6s7;s5s8;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;3.4735,.0022,0;.8676,-2.5035,0;4.0722,1.6466,0;2.6038,-1.5046,0;2.6012,.5067,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;3.9672,-.9165,0;3.6455,-1.4734,0;3.966,-.0843,0;1.3676,-2.5037,0;.3676,-2.5033,0;.8674,-3.0035,0;3.6023,1.8177,0;4.2432,2.1165,0;4.542,1.4756,0;2.6037,-2.0046,0;2.5999,1.0067,0;

Duplicates CHEMBL5186141

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186141.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186141.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186141.sdf

Formula	C₁₀H₁₄N₂
MW	162.23
InChIKey	YMURGKFZQPVOQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.4969
PSA	24.06
MR	58.5824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.22668
PM7_Total_Energy_ev	-1789.77383
PM7_Electronic_Energy_ev	-10765.54031
PM7_Dipole_Debye	2.85676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.392
PM7_LUMO_Energy_ev	0.669
PM7_COSMO_Area_square_ang	203.65
PM7_COSMO_Volue_cubic_ang	211.64
PM7_Electron_Affinity_ev	-0.669
PM7_Ionization_Energy_ev	7.392
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-3.3615
PM7_Electronigativity_ev	3.3615
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	1.4017717714923708
OPENEYE_Name	(2~{S})-2,5-dimethyl-1,2,3,4-tetrahydroquinoxaline
SMILES	c1cc(c2c(c1)NC(CN2)C)C
Canonical_SMILES	C[C@H]1CNc2c(N1)cccc2C
InChI	1/C10H14N2/c1-7-4-3-5-9-10(7)11-6-8(2)12-9/h3-5,8,11-12H,6H2,1-2H3
InChI_3D	1S/C10H14N2/c1-7-4-3-5-9-10(7)11-6-8(2)12-9/h3-5,8,11-12H,6H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:9,10,1,2,3,7,4,8,5,6,11,12/rA:26cCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s4;s8;s6s7;s5s8;s1;s2;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;3.4735,.0022,0;.8676,-2.5035,0;4.0722,1.6466,0;2.6038,-1.5046,0;2.6012,.5067,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;3.9672,-.9165,0;3.6455,-1.4734,0;3.966,-.0843,0;1.3676,-2.5037,0;.3676,-2.5033,0;.8674,-3.0035,0;3.6023,1.8177,0;4.2432,2.1165,0;4.542,1.4756,0;2.6037,-2.0046,0;2.5999,1.0067,0;
Duplicates	CHEMBL5186141
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186141.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186141.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186141.sdf