CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27597 (7711)

Formula C₁₁H₉NO₄

MW 219.2

InChIKey HKNXPMPZYQXTDD-YAQRNVERNA-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 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 1.0697

PSA 90.39

MR 56.8735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.86822

PM7_Total_Energy_ev -2839.40628

PM7_Electronic_Energy_ev -15845.47134

PM7_Dipole_Debye 2.92676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 233.34

PM7_COSMO_Volue_cubic_ang 244.33

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.7075614101592116

OPENEYE_Name 3-(5-hydroxy-1~{H}-indol-3-yl)-2-oxo-propanoic acid

SMILES c1cc(cc2c1[nH]cc2CC(=O)C(=O)O)O

Canonical_SMILES Oc1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O

InChI 1/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)

AuxInfo 1/1/N:2,1,11,3,4,6,8,5,7,9,10,12,15,13,14,16/E:(15,16)/F:2,1,11,3,4,6,8,5,7,9,10,12,15,13,16,14/rA:25nCCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;s6s9;s4s7;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3117,-2.2146,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2899,-2.4226,0;1.6644,-2.7498,0;-.8653,-.5013,0;2.9515,-3.9088,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;2.617,-4.2804,0;

Duplicates ChEBI27597

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27597.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27597.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27597.sdf

Formula	C₁₁H₉NO₄
MW	219.2
InChIKey	HKNXPMPZYQXTDD-YAQRNVERNA-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	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	1.0697
PSA	90.39
MR	56.8735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.86822
PM7_Total_Energy_ev	-2839.40628
PM7_Electronic_Energy_ev	-15845.47134
PM7_Dipole_Debye	2.92676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	233.34
PM7_COSMO_Volue_cubic_ang	244.33
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.7075614101592116
OPENEYE_Name	3-(5-hydroxy-1~{H}-indol-3-yl)-2-oxo-propanoic acid
SMILES	c1cc(cc2c1[nH]cc2CC(=O)C(=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
InChI	1/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)
AuxInfo	1/1/N:2,1,11,3,4,6,8,5,7,9,10,12,15,13,14,16/E:(15,16)/F:2,1,11,3,4,6,8,5,7,9,10,12,15,13,16,14/rA:25nCCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s9;s6s9;s4s7;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3117,-2.2146,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2899,-2.4226,0;1.6644,-2.7498,0;-.8653,-.5013,0;2.9515,-3.9088,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;-.8646,-1.0013,0;2.617,-4.2804,0;
Duplicates	ChEBI27597
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27597.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27597.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27597.sdf