CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38964 (12573)

Formula C₁₆H₁₀N₂

MW 230.27

InChIKey SZHOANKNVRPRGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.9362

PSA 25.78

MR 74.55

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.67971

PM7_Total_Energy_ev -2471.30029

PM7_Electronic_Energy_ev -16260.48061

PM7_Dipole_Debye 0.00059

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.734

PM7_COSMO_Area_square_ang 246.8

PM7_COSMO_Volue_cubic_ang 268.41

PM7_Electron_Affinity_ev 1.734

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -5.418

PM7_Electronigativity_ev 5.418

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 3.9840830618892507

OPENEYE_Name quinolino[4,3-c]quinoline

SMILES c1ccc2c(c1)c3cnc4ccccc4c3cn2

Canonical_SMILES c1ccc2c(c1)c1cnc3c(c1cn2)cccc3

InChI 1/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H

InChI_3D 1S/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCCCNNHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s9s11;s10s12d13;d7s11;d8s12;d10s15;d9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:.0014,1.016,0;6.1038,1.5495,0;;6.0953,2.5587,0;.8755,1.5228,0;5.2358,1.0428,0;.8777,-.5071,0;5.2235,3.0515,0;2.6175,2.5304,0;3.5115,.0098,0;1.7541,1.0205,0;4.3646,1.54,0;2.6265,1.5291,0;3.5013,1.0306,0;1.755,.0051,0;4.3609,2.5455,0;2.6335,-.4996,0;3.4803,3.0415,0;-.4317,1.2659,0;6.5385,1.3024,0;-.4332,-.2496,0;6.5261,2.8125,0;.874,2.0228,0;5.2382,.5428,0;.8788,-1.0071,0;5.2195,3.5515,0;2.182,2.776,0;3.946,-.2376,0;

Duplicates ChEBI38964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38964.sdf

Formula	C₁₆H₁₀N₂
MW	230.27
InChIKey	SZHOANKNVRPRGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.9362
PSA	25.78
MR	74.55
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.67971
PM7_Total_Energy_ev	-2471.30029
PM7_Electronic_Energy_ev	-16260.48061
PM7_Dipole_Debye	0.00059
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.734
PM7_COSMO_Area_square_ang	246.8
PM7_COSMO_Volue_cubic_ang	268.41
PM7_Electron_Affinity_ev	1.734
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-5.418
PM7_Electronigativity_ev	5.418
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	3.9840830618892507
OPENEYE_Name	quinolino[4,3-c]quinoline
SMILES	c1ccc2c(c1)c3cnc4ccccc4c3cn2
Canonical_SMILES	c1ccc2c(c1)c1cnc3c(c1cn2)cccc3
InChI	1/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H
InChI_3D	1S/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCCCNNHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;s9s11;s10s12d13;d7s11;d8s12;d10s15;d9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:.0014,1.016,0;6.1038,1.5495,0;;6.0953,2.5587,0;.8755,1.5228,0;5.2358,1.0428,0;.8777,-.5071,0;5.2235,3.0515,0;2.6175,2.5304,0;3.5115,.0098,0;1.7541,1.0205,0;4.3646,1.54,0;2.6265,1.5291,0;3.5013,1.0306,0;1.755,.0051,0;4.3609,2.5455,0;2.6335,-.4996,0;3.4803,3.0415,0;-.4317,1.2659,0;6.5385,1.3024,0;-.4332,-.2496,0;6.5261,2.8125,0;.874,2.0228,0;5.2382,.5428,0;.8788,-1.0071,0;5.2195,3.5515,0;2.182,2.776,0;3.946,-.2376,0;
Duplicates	ChEBI38964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38964.sdf