CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190058 (104157)

Formula C₁₁H₁₀ClNO₂

MW 223.66

InChIKey SYPGJEURLIGNPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.5368

PSA 42.09

MR 59.1737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.88406

PM7_Total_Energy_ev -2529.66639

PM7_Electronic_Energy_ev -14689.95848

PM7_Dipole_Debye 3.48251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 231.14

PM7_COSMO_Volue_cubic_ang 249.67

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.553

PM7_Electronigativity_ev 4.553

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.5497920049200493

OPENEYE_Name methyl 2-(4-chloro-1~{H}-indol-3-yl)acetate

SMILES c1cc2c(c(c[nH]2)CC(=O)OC)c(c1)Cl

Canonical_SMILES COC(=O)Cc1c[nH]c2c1c(Cl)ccc2

InChI 1/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3

InChI_3D 1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3

AuxInfo 1/0/N:10,1,3,2,11,4,6,8,7,9,5,15,12,13,14/rA:25nCCCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6s9;s4s7;d9;s9s10;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3117,-2.2146,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;

Duplicates ChEBI190058

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190058.sdf

Formula	C₁₁H₁₀ClNO₂
MW	223.66
InChIKey	SYPGJEURLIGNPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.5368
PSA	42.09
MR	59.1737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.88406
PM7_Total_Energy_ev	-2529.66639
PM7_Electronic_Energy_ev	-14689.95848
PM7_Dipole_Debye	3.48251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	231.14
PM7_COSMO_Volue_cubic_ang	249.67
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.553
PM7_Electronigativity_ev	4.553
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.5497920049200493
OPENEYE_Name	methyl 2-(4-chloro-1~{H}-indol-3-yl)acetate
SMILES	c1cc2c(c(c[nH]2)CC(=O)OC)c(c1)Cl
Canonical_SMILES	COC(=O)Cc1c[nH]c2c1c(Cl)ccc2
InChI	1/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3
InChI_3D	1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3
AuxInfo	1/0/N:10,1,3,2,11,4,6,8,7,9,5,15,12,13,14/rA:25nCCCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6s9;s4s7;d9;s9s10;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3117,-2.2146,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;
Duplicates	ChEBI190058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190058.sdf