CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9543 (4353)

Formula C₁₁H₇ClN₂OS

MW 250.7

InChIKey LREDECYEGMWOAR-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.8352

PSA 87.12

MR 66.7866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.84349

PM7_Total_Energy_ev -2556.21707

PM7_Electronic_Energy_ev -14623.52317

PM7_Dipole_Debye 1.9159

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 244.85

PM7_COSMO_Volue_cubic_ang 257.55

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.213465869311552

OPENEYE_Name 6-chloro-4~{H}-thieno[2,3-b]indole-2-carboxamide

SMILES c1cc(cc2c1c3cc(sc3[nH]2)C(=O)N)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c1c2cc(s1)C(=O)N

InChI 1/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)/f/h13H2

InChI_3D 1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)

AuxInfo 1/1/N:2,1,4,3,8,5,6,7,9,11,10,16,13,12,14,15/F:m/rA:23nCCCCCCCCCCCNNOSClHHHHHHH/rB:d1;;;s1;s3s5;s4d5;s2d4;d3;d6;s9;s7s10;s11;d11;s9s10;s8;s1;s2;s3;s4;s12;s13;s13;/rC:.8736,1.5067,0;.0051,1.0055,0;3.2838,2.1191,0;.8635,-.5043,0;1.7426,.9967,0;2.6984,1.3061,0;1.7415,-.0079,0;;4.2379,1.8138,0;3.2908,.4981,0;5.0443,2.4051,0;2.6967,-.3194,0;4.9355,3.3992,0;5.9597,2.0024,0;4.2422,.8118,0;-.8685,-.4956,0;.8754,2.0067,0;-.4273,1.2566,0;3.1272,2.5939,0;.86,-1.0043,0;2.8509,-.795,0;4.4778,3.6005,0;5.3387,3.6948,0;

Duplicates ChEBI9543

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9543.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9543.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9543.sdf

Formula	C₁₁H₇ClN₂OS
MW	250.7
InChIKey	LREDECYEGMWOAR-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.8352
PSA	87.12
MR	66.7866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.84349
PM7_Total_Energy_ev	-2556.21707
PM7_Electronic_Energy_ev	-14623.52317
PM7_Dipole_Debye	1.9159
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	244.85
PM7_COSMO_Volue_cubic_ang	257.55
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.213465869311552
OPENEYE_Name	6-chloro-4~{H}-thieno[2,3-b]indole-2-carboxamide
SMILES	c1cc(cc2c1c3cc(sc3[nH]2)C(=O)N)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c1c2cc(s1)C(=O)N
InChI	1/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)/f/h13H2
InChI_3D	1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)
AuxInfo	1/1/N:2,1,4,3,8,5,6,7,9,11,10,16,13,12,14,15/F:m/rA:23nCCCCCCCCCCCNNOSClHHHHHHH/rB:d1;;;s1;s3s5;s4d5;s2d4;d3;d6;s9;s7s10;s11;d11;s9s10;s8;s1;s2;s3;s4;s12;s13;s13;/rC:.8736,1.5067,0;.0051,1.0055,0;3.2838,2.1191,0;.8635,-.5043,0;1.7426,.9967,0;2.6984,1.3061,0;1.7415,-.0079,0;;4.2379,1.8138,0;3.2908,.4981,0;5.0443,2.4051,0;2.6967,-.3194,0;4.9355,3.3992,0;5.9597,2.0024,0;4.2422,.8118,0;-.8685,-.4956,0;.8754,2.0067,0;-.4273,1.2566,0;3.1272,2.5939,0;.86,-1.0043,0;2.8509,-.795,0;4.4778,3.6005,0;5.3387,3.6948,0;
Duplicates	ChEBI9543
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9543.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9543.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9543.sdf