CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47356_p7 (13784)

Formula C₁₁H₁₁ClN₂O₂

MW 238.67

InChIKey DMQFGLHRDFQKNR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.0589

PSA 80.73

MR 63.6256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.4225

PM7_Total_Energy_ev -2728.67556

PM7_Electronic_Energy_ev -16276.00164

PM7_Dipole_Debye 10.7549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 245.17

PM7_COSMO_Volue_cubic_ang 269.27

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.232896975657733

OPENEYE_Name (2~{S})-2-azaniumyl-3-(7-chloro-1~{H}-indol-3-yl)propanoate

SMILES c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccc2Cl

InChI 1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/f/h13H

InChI_3D 1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,10,4,6,5,8,11,7,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-ClHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;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;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;

Duplicates ChEBI47356_p7;ChEBI55355_p7;ChEBI58713

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p7.sdf

Formula	C₁₁H₁₁ClN₂O₂
MW	238.67
InChIKey	DMQFGLHRDFQKNR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.0589
PSA	80.73
MR	63.6256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.4225
PM7_Total_Energy_ev	-2728.67556
PM7_Electronic_Energy_ev	-16276.00164
PM7_Dipole_Debye	10.7549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	245.17
PM7_COSMO_Volue_cubic_ang	269.27
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.232896975657733
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(7-chloro-1~{H}-indol-3-yl)propanoate
SMILES	c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cccc2Cl
InChI	1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/f/h13H
InChI_3D	1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,10,4,6,5,8,11,7,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-ClHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;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;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;
Duplicates	ChEBI47356_p7;ChEBI55355_p7;ChEBI58713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p7.sdf