CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02988 (3275)

Formula C₁₁H₁₀N₂O₂

MW 202.21

InChIKey LKYWXXAVLLVJAS-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.9145

PSA 76.94

MR 58.2412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.73758

PM7_Total_Energy_ev -2448.17601

PM7_Electronic_Energy_ev -14211.63414

PM7_Dipole_Debye 4.4844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 222.15

PM7_COSMO_Volue_cubic_ang 239.09

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.5317190473248488

OPENEYE_Name 2-imino-3-(1~{H}-indol-3-yl)propanoic acid

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

Canonical_SMILES OC(=O)C(=N)Cc1c[nH]c2c1cccc2

InChI 1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-

AuxInfo 1/1/N:1,2,3,4,11,5,7,6,9,8,10,12,13,14,15/E:(14,15)/F:1,2,3,4,11,5,7,6,9,8,10,12,13,15,14/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s7s9;w9;s5s8;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s15;/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;2.6426,-2.9578,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;1.6644,-2.7498,0;2.9515,-3.9088,0;-.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;4.6245,-2.051,0;2.8483,1.7924,0;2.617,-4.2804,0;

Duplicates DB02988

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02988.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02988.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02988.sdf

Formula	C₁₁H₁₀N₂O₂
MW	202.21
InChIKey	LKYWXXAVLLVJAS-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.9145
PSA	76.94
MR	58.2412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.73758
PM7_Total_Energy_ev	-2448.17601
PM7_Electronic_Energy_ev	-14211.63414
PM7_Dipole_Debye	4.4844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	222.15
PM7_COSMO_Volue_cubic_ang	239.09
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.5317190473248488
OPENEYE_Name	2-imino-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=N)C(=O)O
Canonical_SMILES	OC(=O)C(=N)Cc1c[nH]c2c1cccc2
InChI	1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-
AuxInfo	1/1/N:1,2,3,4,11,5,7,6,9,8,10,12,13,14,15/E:(14,15)/F:1,2,3,4,11,5,7,6,9,8,10,12,13,15,14/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s7s9;w9;s5s8;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s15;/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;2.6426,-2.9578,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;1.6644,-2.7498,0;2.9515,-3.9088,0;-.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;4.6245,-2.051,0;2.8483,1.7924,0;2.617,-4.2804,0;
Duplicates	DB02988
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02988.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02988.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02988.sdf