CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30622 (8902)

Formula C₁₈H₁₀N₄

MW 282.3

InChIKey BVQAWSJMUYMNQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.8794

PSA 51.56

MR 87.646

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.28298

PM7_Total_Energy_ev -3088.4569

PM7_Electronic_Energy_ev -22277.94154

PM7_Dipole_Debye 3.70713

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 284.19

PM7_COSMO_Volue_cubic_ang 311.86

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -5.6255

PM7_Electronigativity_ev 5.6255

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 4.287528824007587

OPENEYE_Name quinoxalino[2,3-f][1,10]phenanthroline

SMILES c1ccc2c(c1)nc3c4cccnc4c5c(c3n2)cccn5

Canonical_SMILES c1cnc2c(c1)c1nc3ccccc3nc1c1c2nccc1

InChI 1/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H

InChI_3D 1S/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:32nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d11;d12s15;s11;s12s17;d9s15;d10s16;s13d17;s14d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-.0014,-1.0069,0;5.1898,2.0331,0;5.2306,-2.9979,0;4.3288,1.5216,0;4.3565,-2.4973,0;.8664,.5024,0;.8686,-1.5094,0;6.0698,1.5386,0;6.1028,-2.4858,0;4.3389,.5216,0;4.3527,-1.4921,0;1.7371,.0045,0;1.738,-1.0019,0;5.2131,.0248,0;5.224,-.9862,0;3.473,.0129,0;3.4774,-.9968,0;6.0778,.5334,0;6.0947,-1.4822,0;2.6017,.5085,0;2.6085,-1.502,0;-.4331,.2499,0;-.4346,-1.2566,0;5.1838,2.5331,0;5.2333,-3.4979,0;3.893,1.7667,0;3.9244,-2.7489,0;.8649,1.0024,0;.8697,-2.0094,0;6.5003,1.7928,0;6.5377,-2.7325,0;

Duplicates ChEBI30622

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30622.sdf

Formula	C₁₈H₁₀N₄
MW	282.3
InChIKey	BVQAWSJMUYMNQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.8794
PSA	51.56
MR	87.646
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.28298
PM7_Total_Energy_ev	-3088.4569
PM7_Electronic_Energy_ev	-22277.94154
PM7_Dipole_Debye	3.70713
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	284.19
PM7_COSMO_Volue_cubic_ang	311.86
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-5.6255
PM7_Electronigativity_ev	5.6255
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	4.287528824007587
OPENEYE_Name	quinoxalino[2,3-f][1,10]phenanthroline
SMILES	c1ccc2c(c1)nc3c4cccnc4c5c(c3n2)cccn5
Canonical_SMILES	c1cnc2c(c1)c1nc3ccccc3nc1c1c2nccc1
InChI	1/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H
InChI_3D	1S/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:32nCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d11;d12s15;s11;s12s17;d9s15;d10s16;s13d17;s14d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-.0014,-1.0069,0;5.1898,2.0331,0;5.2306,-2.9979,0;4.3288,1.5216,0;4.3565,-2.4973,0;.8664,.5024,0;.8686,-1.5094,0;6.0698,1.5386,0;6.1028,-2.4858,0;4.3389,.5216,0;4.3527,-1.4921,0;1.7371,.0045,0;1.738,-1.0019,0;5.2131,.0248,0;5.224,-.9862,0;3.473,.0129,0;3.4774,-.9968,0;6.0778,.5334,0;6.0947,-1.4822,0;2.6017,.5085,0;2.6085,-1.502,0;-.4331,.2499,0;-.4346,-1.2566,0;5.1838,2.5331,0;5.2333,-3.4979,0;3.893,1.7667,0;3.9244,-2.7489,0;.8649,1.0024,0;.8697,-2.0094,0;6.5003,1.7928,0;6.5377,-2.7325,0;
Duplicates	ChEBI30622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30622.sdf