CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27631 (7732)

Formula C₁₂H₁₂N₂O₄

MW 248.24

InChIKey LFUCRBSGQMAKCO-OENXLSQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.0077

PSA 102.42

MR 64.4822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.0633

PM7_Total_Energy_ev -3189.85824

PM7_Electronic_Energy_ev -20068.5122

PM7_Dipole_Debye 2.80038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.24

PM7_COSMO_Area_square_ang 252.46

PM7_COSMO_Volue_cubic_ang 280.59

PM7_Electron_Affinity_ev 0.24

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.2726093557146383

OPENEYE_Name 2-[[2-(5-hydroxy-1~{H}-indol-3-yl)acetyl]amino]acetic acid

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

Canonical_SMILES O=C(Cc1c[nH]c2c1cc(O)cc2)NCC(=O)O

InChI 1/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)/f/h14,17H

InChI_3D 1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)

AuxInfo 1/1/N:2,1,11,3,4,12,6,8,5,7,9,10,13,14,17,15,16,18/E:(17,18)/F:2,1,11,3,4,12,6,8,5,7,9,10,13,14,17,15,18,16/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6s9;s10;s4s7;s9s12;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s17;s18;/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;4.9078,-4.3247,0;3.0028,-1.2636,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;4.2387,-5.0679,0;-.8653,-.5013,0;5.886,-4.5327,0;.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;4.1233,-3.5282,0;5.0744,-3.2192,0;2.8483,1.7924,0;4.6245,-2.051,0;-.8646,-1.0013,0;6.0404,-5.0082,0;

Duplicates ChEBI27631

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27631.sdf

Formula	C₁₂H₁₂N₂O₄
MW	248.24
InChIKey	LFUCRBSGQMAKCO-OENXLSQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.0077
PSA	102.42
MR	64.4822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.0633
PM7_Total_Energy_ev	-3189.85824
PM7_Electronic_Energy_ev	-20068.5122
PM7_Dipole_Debye	2.80038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.24
PM7_COSMO_Area_square_ang	252.46
PM7_COSMO_Volue_cubic_ang	280.59
PM7_Electron_Affinity_ev	0.24
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.2726093557146383
OPENEYE_Name	2-[[2-(5-hydroxy-1~{H}-indol-3-yl)acetyl]amino]acetic acid
SMILES	c1cc(cc2c1[nH]cc2CC(=O)NCC(=O)O)O
Canonical_SMILES	O=C(Cc1c[nH]c2c1cc(O)cc2)NCC(=O)O
InChI	1/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)/f/h14,17H
InChI_3D	1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)
AuxInfo	1/1/N:2,1,11,3,4,12,6,8,5,7,9,10,13,14,17,15,16,18/E:(17,18)/F:2,1,11,3,4,12,6,8,5,7,9,10,13,14,17,15,18,16/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6s9;s10;s4s7;s9s12;d9;d10;s8;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s17;s18;/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;4.9078,-4.3247,0;3.0028,-1.2636,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;4.2387,-5.0679,0;-.8653,-.5013,0;5.886,-4.5327,0;.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;4.1233,-3.5282,0;5.0744,-3.2192,0;2.8483,1.7924,0;4.6245,-2.051,0;-.8646,-1.0013,0;6.0404,-5.0082,0;
Duplicates	ChEBI27631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27631.sdf