CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180510 (96326)

Formula C₁₀H₉NO

MW 159.19

InChIKey NBYLBWHHTUWMER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.2488

PSA 33.12

MR 48.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.90358

PM7_Total_Energy_ev -1830.76006

PM7_Electronic_Energy_ev -9785.36179

PM7_Dipole_Debye 2.15103

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 189.87

PM7_COSMO_Volue_cubic_ang 191.58

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.966195523540005

OPENEYE_Name 2-methylquinolin-8-ol

SMILES c1cc2ccc(nc2c(c1)O)C

Canonical_SMILES Cc1ccc2c(n1)c(O)ccc2

InChI 1/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3

InChI_3D 1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3

AuxInfo 1/0/N:10,1,2,4,5,3,9,6,8,7,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s9;s7d9;s8;s1;s2;s3;s4;s5;s10;s10;s10;s12;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;.4377,2.7685,0;

Duplicates ChEBI180510

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180510.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	NBYLBWHHTUWMER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.2488
PSA	33.12
MR	48.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.90358
PM7_Total_Energy_ev	-1830.76006
PM7_Electronic_Energy_ev	-9785.36179
PM7_Dipole_Debye	2.15103
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	189.87
PM7_COSMO_Volue_cubic_ang	191.58
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.966195523540005
OPENEYE_Name	2-methylquinolin-8-ol
SMILES	c1cc2ccc(nc2c(c1)O)C
Canonical_SMILES	Cc1ccc2c(n1)c(O)ccc2
InChI	1/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
InChI_3D	1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
AuxInfo	1/0/N:10,1,2,4,5,3,9,6,8,7,11,12/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s9;s7d9;s8;s1;s2;s3;s4;s5;s10;s10;s10;s12;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;.4377,2.7685,0;
Duplicates	ChEBI180510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180510.sdf