CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17244_s0_t0 (6248)

Formula C₉H₉NO₃

MW 179.18

InChIKey HPQLNKXDNOVXAK-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 0.2083

PSA 73.58

MR 46.3336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.36474

PM7_Total_Energy_ev -2298.36914

PM7_Electronic_Energy_ev -12303.61075

PM7_Dipole_Debye 1.20723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 191.4

PM7_COSMO_Volue_cubic_ang 197.95

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -5.3665

PM7_Electronigativity_ev 5.3665

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 3.3632281034684106

OPENEYE_Name (5~{S},6~{R})-5,6-dihydroquinoline-2,5,6-triol

SMILES c1cc(nc2c1C(C(C=C2)O)O)O

Canonical_SMILES O[C@@H]1C=Cc2c([C@@H]1O)ccc(n2)O

InChI 1/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)/f/h12H

InChI_3D 1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)/t7-,9+/m1/s1

AuxInfo 1/1/N:1,6,7,2,3,4,9,5,8,10,13,11,12/F:m/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;d3;s2;s4;d6;s3;s7s8;s4d5;s5;s8;s9;s1;s2;s6;s7;s8;s9;s11;s12;s13;/rC:2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;;2.6125,1.5125,0;4.3535,1.4968,0;1.5138,-1.2651,0;-.5953,-1.6456,0;2.6011,-1.0053,0;3.9121,-.2597,0;.8707,2.0185,0;-.4338,1.2576,0;.55,-.8829,0;-.4925,.0863,0;4.3561,1.9968,0;1.343,-1.735,0;-1.0876,-1.7334,0;

Duplicates ChEBI17244_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17244_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17244_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17244_s0_t0.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	HPQLNKXDNOVXAK-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	0.2083
PSA	73.58
MR	46.3336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.36474
PM7_Total_Energy_ev	-2298.36914
PM7_Electronic_Energy_ev	-12303.61075
PM7_Dipole_Debye	1.20723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	191.4
PM7_COSMO_Volue_cubic_ang	197.95
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-5.3665
PM7_Electronigativity_ev	5.3665
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	3.3632281034684106
OPENEYE_Name	(5~{S},6~{R})-5,6-dihydroquinoline-2,5,6-triol
SMILES	c1cc(nc2c1C(C(C=C2)O)O)O
Canonical_SMILES	O[C@@H]1C=Cc2c([C@@H]1O)ccc(n2)O
InChI	1/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)/f/h12H
InChI_3D	1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)/t7-,9+/m1/s1
AuxInfo	1/1/N:1,6,7,2,3,4,9,5,8,10,13,11,12/F:m/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;d3;s2;s4;d6;s3;s7s8;s4d5;s5;s8;s9;s1;s2;s6;s7;s8;s9;s11;s12;s13;/rC:2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;;2.6125,1.5125,0;4.3535,1.4968,0;1.5138,-1.2651,0;-.5953,-1.6456,0;2.6011,-1.0053,0;3.9121,-.2597,0;.8707,2.0185,0;-.4338,1.2576,0;.55,-.8829,0;-.4925,.0863,0;4.3561,1.9968,0;1.343,-1.735,0;-1.0876,-1.7334,0;
Duplicates	ChEBI17244_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17244_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17244_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17244_s0_t0.sdf