CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07950 (7460)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey SEOVTRFCIGRIMH-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.795

PSA 53.09

MR 49.8435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.08274

PM7_Total_Energy_ev -2126.46618

PM7_Electronic_Energy_ev -11355.0763

PM7_Dipole_Debye 2.64079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 201.22

PM7_COSMO_Volue_cubic_ang 207.12

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.3204793588975434

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

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

Canonical_SMILES OC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,9,11,12,13/E:(12,13)/F:1,2,3,4,10,5,7,6,8,9,11,13,12/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s13;/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;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.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;2.8483,1.7924,0;4.4444,-2.8981,0;

Duplicates DB07950

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07950.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07950.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07950.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	SEOVTRFCIGRIMH-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.795
PSA	53.09
MR	49.8435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.08274
PM7_Total_Energy_ev	-2126.46618
PM7_Electronic_Energy_ev	-11355.0763
PM7_Dipole_Debye	2.64079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	201.22
PM7_COSMO_Volue_cubic_ang	207.12
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.3204793588975434
OPENEYE_Name	2-(1~{H}-indol-3-yl)acetic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,9,11,12,13/E:(12,13)/F:1,2,3,4,10,5,7,6,8,9,11,13,12/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s13;/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;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.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;2.8483,1.7924,0;4.4444,-2.8981,0;
Duplicates	DB07950
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07950.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07950.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07950.sdf