CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07951 (7461)

Formula C₁₄H₁₄N₂O₅

MW 290.28

InChIKey VAFNMNRKDDAKRM-HHCUJAEKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 1.1454

PSA 119.49

MR 73.845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.47829

PM7_Total_Energy_ev -3758.12702

PM7_Electronic_Energy_ev -25447.25039

PM7_Dipole_Debye 3.08072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 290.75

PM7_COSMO_Volue_cubic_ang 339.86

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.2741969515122418

OPENEYE_Name (2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]butanedioic acid

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

Canonical_SMILES O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CC(=O)O

InChI 1/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H

InChI_3D 1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,18,20,19,21/E:(18,19)(20,21)/F:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,20,18,21,19/rA:35cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;s11s13;s5s8;s9s14;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s20;s21;/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;5.2168,-5.2758,0;5.5499,-3.0647,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;6.1949,-5.4838,0;5.7579,-2.0866,0;4.5476,-6.0189,0;6.293,-3.7339,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3834,-4.1703,0;4.4323,-4.4792,0;4.1233,-3.5282,0;2.8483,1.7924,0;4.6245,-2.051,0;4.7021,-6.4945,0;6.7686,-3.5794,0;

Duplicates DB07951

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07951.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07951.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07951.sdf

Formula	C₁₄H₁₄N₂O₅
MW	290.28
InChIKey	VAFNMNRKDDAKRM-HHCUJAEKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	1.1454
PSA	119.49
MR	73.845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.47829
PM7_Total_Energy_ev	-3758.12702
PM7_Electronic_Energy_ev	-25447.25039
PM7_Dipole_Debye	3.08072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	290.75
PM7_COSMO_Volue_cubic_ang	339.86
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.2741969515122418
OPENEYE_Name	(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]butanedioic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)O)CC(=O)O
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CC(=O)O
InChI	1/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H
InChI_3D	1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,18,20,19,21/E:(18,19)(20,21)/F:1,2,3,4,12,13,5,7,6,8,14,9,10,11,15,16,17,20,18,21,19/rA:35cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;s11s13;s5s8;s9s14;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s20;s21;/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;5.2168,-5.2758,0;5.5499,-3.0647,0;3.0028,-1.2636,0;4.9078,-4.3247,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;6.1949,-5.4838,0;5.7579,-2.0866,0;4.5476,-6.0189,0;6.293,-3.7339,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3834,-4.1703,0;4.4323,-4.4792,0;4.1233,-3.5282,0;2.8483,1.7924,0;4.6245,-2.051,0;4.7021,-6.4945,0;6.7686,-3.5794,0;
Duplicates	DB07951
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07951.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07951.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07951.sdf