CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07060 (6411)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey XGILAAMKEQUXLS-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.1559

PSA 73.32

MR 55.8123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.83546

PM7_Total_Energy_ev -2571.63002

PM7_Electronic_Energy_ev -14681.25351

PM7_Dipole_Debye 2.32115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 227.48

PM7_COSMO_Volue_cubic_ang 243

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.3149958248227804

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

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

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

InChI 1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,11,9,12,15,13,14/E:(14,15)/F:1,2,3,4,10,5,7,6,8,11,9,12,15,14,13/rA:26cCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;d9;s9;s11;s1;s2;s3;s4;s5;s10;s10;s11;s12;s14;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;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.5988,-3.3737,0;2.3607,-2.5236,0;-.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;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;2.2567,-3.0127,0;

Duplicates DB07060

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07060.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07060.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07060.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	XGILAAMKEQUXLS-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.1559
PSA	73.32
MR	55.8123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.83546
PM7_Total_Energy_ev	-2571.63002
PM7_Electronic_Energy_ev	-14681.25351
PM7_Dipole_Debye	2.32115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	227.48
PM7_COSMO_Volue_cubic_ang	243
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.3149958248227804
OPENEYE_Name	(2~{S})-2-hydroxy-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)O
InChI	1/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,11,9,12,15,13,14/E:(14,15)/F:1,2,3,4,10,5,7,6,8,11,9,12,15,14,13/rA:26cCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;d9;s9;s11;s1;s2;s3;s4;s5;s10;s10;s11;s12;s14;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;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.5988,-3.3737,0;2.3607,-2.5236,0;-.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;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;2.2567,-3.0127,0;
Duplicates	DB07060
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07060.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07060.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07060.sdf