CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17109_s0_t0 (6142)

Formula C₁₀H₉NO₅

MW 223.18

InChIKey LLAWHKBFIBTIBH-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.06

logP -0.0935

PSA 110.88

MR 53.2929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.89576

PM7_Total_Energy_ev -3011.93152

PM7_Electronic_Energy_ev -17109.82467

PM7_Dipole_Debye 3.01358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev -1.614

PM7_COSMO_Area_square_ang 222.93

PM7_COSMO_Volue_cubic_ang 234.49

PM7_Electron_Affinity_ev 1.614

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.7335

PM7_Electronigativity_ev 5.7335

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.9899286624590364

OPENEYE_Name (7~{S},8~{R})-4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid

SMILES c1c(c2c(nc1C(=O)O)C(C(C=C2)O)O)O

Canonical_SMILES O[C@H]1C=Cc2c([C@H]1O)nc(cc2O)C(=O)O

InChI 1/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/t6-,9-/m0/s1

AuxInfo 1/1/N:6,7,1,2,4,10,3,5,9,8,11,16,13,15,12,14/E:(15,16)/F:6,7,1,2,4,10,3,5,9,8,11,16,13,15,14,12/rA:25cCCCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1s2;s1;d2;s2;d6;s4;s5;s7s9;d4s5;d8;s3;s8;s9;s10;s1;s6;s7;s9;s10;s13;s14;s15;s16;/rC:3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;.8707,-.4993,0;;4.3535,1.4968,0;.8707,1.5185,0;0,1.0089,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.2568,2.8569,0;-.9845,.8333,0;3.9121,-.2597,0;.8712,-.9993,0;-.4326,-.2506,0;1.1928,1.9009,0;-.1729,1.4781,0;3.0299,-1.7577,0;4.7932,2.7444,0;-.0867,3.327,0;-1.3066,1.2157,0;

Duplicates ChEBI17109_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t0.sdf

Formula	C₁₀H₉NO₅
MW	223.18
InChIKey	LLAWHKBFIBTIBH-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.06
logP	-0.0935
PSA	110.88
MR	53.2929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.89576
PM7_Total_Energy_ev	-3011.93152
PM7_Electronic_Energy_ev	-17109.82467
PM7_Dipole_Debye	3.01358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	-1.614
PM7_COSMO_Area_square_ang	222.93
PM7_COSMO_Volue_cubic_ang	234.49
PM7_Electron_Affinity_ev	1.614
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.7335
PM7_Electronigativity_ev	5.7335
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.9899286624590364
OPENEYE_Name	(7~{S},8~{R})-4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid
SMILES	c1c(c2c(nc1C(=O)O)C(C(C=C2)O)O)O
Canonical_SMILES	O[C@H]1C=Cc2c([C@H]1O)nc(cc2O)C(=O)O
InChI	1/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/t6-,9-/m0/s1
AuxInfo	1/1/N:6,7,1,2,4,10,3,5,9,8,11,16,13,15,12,14/E:(15,16)/F:6,7,1,2,4,10,3,5,9,8,11,16,13,15,14,12/rA:25cCCCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1s2;s1;d2;s2;d6;s4;s5;s7s9;d4s5;d8;s3;s8;s9;s10;s1;s6;s7;s9;s10;s13;s14;s15;s16;/rC:3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;.8707,-.4993,0;;4.3535,1.4968,0;.8707,1.5185,0;0,1.0089,0;2.6125,1.5125,0;5.2168,.9922,0;2.5983,-1.5053,0;4.3588,2.4968,0;-.2568,2.8569,0;-.9845,.8333,0;3.9121,-.2597,0;.8712,-.9993,0;-.4326,-.2506,0;1.1928,1.9009,0;-.1729,1.4781,0;3.0299,-1.7577,0;4.7932,2.7444,0;-.0867,3.327,0;-1.3066,1.2157,0;
Duplicates	ChEBI17109_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17109_s0_t0.sdf