CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42725 (13169)

Formula C₁₁H₁₀N₄

MW 198.23

InChIKey ARZWATDYIYAUTA-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.2849

PSA 56.73

MR 60.7004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.28673

PM7_Total_Energy_ev -2229.55669

PM7_Electronic_Energy_ev -13631.72713

PM7_Dipole_Debye 6.45932

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 218.21

PM7_COSMO_Volue_cubic_ang 228.5

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 2.6470903294367694

OPENEYE_Name 3-methylimidazo[4,5-f]quinolin-2-amine

SMILES c1cc2c(ccc3c2nc(n3C)N)nc1

Canonical_SMILES Nc1nc2c(n1C)ccc1c2cccn1

InChI 1/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)/f/h12H2

InChI_3D 1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,9,8,10,15,12,13,14/F:m/rA:25nCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s6;s4d8;;;d5s7;s8d10;s9s10s11;s10;s1;s2;s3;s4;s5;s11;s11;s11;s15;s15;/rC:0,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;3.4748,.0022,0;;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;3.817,2.5999,0;5.2015,1.4663,0;.8679,-.4978,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;-.4337,1.2543,0;.8679,2.0134,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;4.0712,3.8981,0;4.8198,3.4627,0;

Duplicates ChEBI42725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42725.sdf

Formula	C₁₁H₁₀N₄
MW	198.23
InChIKey	ARZWATDYIYAUTA-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.2849
PSA	56.73
MR	60.7004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.28673
PM7_Total_Energy_ev	-2229.55669
PM7_Electronic_Energy_ev	-13631.72713
PM7_Dipole_Debye	6.45932
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	218.21
PM7_COSMO_Volue_cubic_ang	228.5
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	2.6470903294367694
OPENEYE_Name	3-methylimidazo[4,5-f]quinolin-2-amine
SMILES	c1cc2c(ccc3c2nc(n3C)N)nc1
Canonical_SMILES	Nc1nc2c(n1C)ccc1c2cccn1
InChI	1/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)/f/h12H2
InChI_3D	1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,9,8,10,15,12,13,14/F:m/rA:25nCCCCCCCCCCCNNNNHHHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s6;s4d8;;;d5s7;s8d10;s9s10s11;s10;s1;s2;s3;s4;s5;s11;s11;s11;s15;s15;/rC:0,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;3.4748,.0022,0;;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;3.817,2.5999,0;5.2015,1.4663,0;.8679,-.4978,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;-.4337,1.2543,0;.8679,2.0134,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4327,-.2506,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;4.0712,3.8981,0;4.8198,3.4627,0;
Duplicates	ChEBI42725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42725.sdf