CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16083 (5385)

Formula C₁₂H₁₁NO₃

MW 217.22

InChIKey VSANSNPZLCXLRK-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.9251

PSA 70.16

MR 59.6575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.87312

PM7_Total_Energy_ev -2694.08047

PM7_Electronic_Energy_ev -16217.72995

PM7_Dipole_Debye 3.71944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 233.96

PM7_COSMO_Volue_cubic_ang 256.68

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.4623110151187904

OPENEYE_Name (3~{S})-3-(1~{H}-indol-3-yl)-2-oxo-butanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(C(=O)C(=O)O)C

Canonical_SMILES OC(=O)C(=O)[C@H](c1c[nH]c2c1cccc2)C

InChI 1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,13,14,15,16/E:(15,16)/F:11,1,2,3,4,5,12,6,7,8,9,10,13,14,16,15/rA:27cCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s7s9s11;s5s8;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2899,-2.4226,0;2.0517,-1.5725,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.959,-1.6795,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;3.4783,-1.1091,0;2.8483,1.7924,0;5.0879,-3.4777,0;

Duplicates ChEBI16083;ChEBI112106

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16083.sdf

Formula	C₁₂H₁₁NO₃
MW	217.22
InChIKey	VSANSNPZLCXLRK-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.9251
PSA	70.16
MR	59.6575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.87312
PM7_Total_Energy_ev	-2694.08047
PM7_Electronic_Energy_ev	-16217.72995
PM7_Dipole_Debye	3.71944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	233.96
PM7_COSMO_Volue_cubic_ang	256.68
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.4623110151187904
OPENEYE_Name	(3~{S})-3-(1~{H}-indol-3-yl)-2-oxo-butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(=O)C(=O)O)C
Canonical_SMILES	OC(=O)C(=O)[C@H](c1c[nH]c2c1cccc2)C
InChI	1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,13,14,15,16/E:(15,16)/F:11,1,2,3,4,5,12,6,7,8,9,10,13,14,16,15/rA:27cCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s7s9s11;s5s8;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2899,-2.4226,0;2.0517,-1.5725,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.959,-1.6795,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;3.4783,-1.1091,0;2.8483,1.7924,0;5.0879,-3.4777,0;
Duplicates	ChEBI16083;ChEBI112106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16083.sdf