CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37844 (12180)

Formula C₁₀H₈ClNO₂

MW 209.63

InChIKey IFOAZUXPPBRTBS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

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 1.74

logP 2.4484

PSA 53.09

MR 54.8535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.87121

PM7_Total_Energy_ev -2380.02941

PM7_Electronic_Energy_ev -12862.03514

PM7_Dipole_Debye 2.42206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 218.55

PM7_COSMO_Volue_cubic_ang 228.95

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.669632878472647

OPENEYE_Name 2-(7-chloro-1~{H}-indol-3-yl)acetic acid

SMILES c1cc2c(c[nH]c2c(c1)Cl)CC(=O)O

Canonical_SMILES OC(=O)Cc1c[nH]c2c1cccc2Cl

InChI 1/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,10,4,6,5,8,9,7,14,11,12,13/E:(13,14)/F:1,2,3,10,4,6,5,8,9,7,14,11,13,12/rA:22nCCCCCCCCCCNOOClHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;s6s9;s4s7;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s13;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;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;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;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 ChEBI37844

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37844.sdf

Formula	C₁₀H₈ClNO₂
MW	209.63
InChIKey	IFOAZUXPPBRTBS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
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	1.74
logP	2.4484
PSA	53.09
MR	54.8535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.87121
PM7_Total_Energy_ev	-2380.02941
PM7_Electronic_Energy_ev	-12862.03514
PM7_Dipole_Debye	2.42206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	218.55
PM7_COSMO_Volue_cubic_ang	228.95
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.669632878472647
OPENEYE_Name	2-(7-chloro-1~{H}-indol-3-yl)acetic acid
SMILES	c1cc2c(c[nH]c2c(c1)Cl)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c[nH]c2c1cccc2Cl
InChI	1/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,10,4,6,5,8,9,7,14,11,12,13/E:(13,14)/F:1,2,3,10,4,6,5,8,9,7,14,11,13,12/rA:22nCCCCCCCCCCNOOClHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;s6s9;s4s7;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s13;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;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;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;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	ChEBI37844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37844.sdf