CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1215_t0 (294)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey FSCXZVPPDJYLDD-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.9544

PSA 53.35

MR 50.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.7504

PM7_Total_Energy_ev -2125.88765

PM7_Electronic_Energy_ev -11563.2864

PM7_Dipole_Debye 0.76518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 196.47

PM7_COSMO_Volue_cubic_ang 200.7

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.159497813223566

OPENEYE_Name 2-methylquinoline-3,4-diol

SMILES c1ccc2c(c1)c(c(c(n2)C)O)O

Canonical_SMILES Oc1c(C)nc2c(c1O)cccc2

InChI 1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/f/h13H

InChI_3D 1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)

AuxInfo 1/1/N:10,1,2,3,4,9,5,6,8,7,11,13,12/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s9;s6d9;s7;s8;s1;s2;s3;s4;s10;s10;s10;s12;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;3.0299,-1.7577,0;4.7781,-.2646,0;

Duplicates ChEBI1215_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t0.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	FSCXZVPPDJYLDD-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.9544
PSA	53.35
MR	50.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.7504
PM7_Total_Energy_ev	-2125.88765
PM7_Electronic_Energy_ev	-11563.2864
PM7_Dipole_Debye	0.76518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	196.47
PM7_COSMO_Volue_cubic_ang	200.7
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.159497813223566
OPENEYE_Name	2-methylquinoline-3,4-diol
SMILES	c1ccc2c(c1)c(c(c(n2)C)O)O
Canonical_SMILES	Oc1c(C)nc2c(c1O)cccc2
InChI	1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/f/h13H
InChI_3D	1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)
AuxInfo	1/1/N:10,1,2,3,4,9,5,6,8,7,11,13,12/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s9;s6d9;s7;s8;s1;s2;s3;s4;s10;s10;s10;s12;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;3.0299,-1.7577,0;4.7781,-.2646,0;
Duplicates	ChEBI1215_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1215_t0.sdf