CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188770 (2530767)

Formula C₁₆H₁₃NO₂S

MW 283.34

InChIKey NFBHLNBRHPAWLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

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 3.96

logP 4.0826

PSA 70.33

MR 82.6017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.36191

PM7_Total_Energy_ev -3093.04055

PM7_Electronic_Energy_ev -20599.65365

PM7_Dipole_Debye 3.11875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 302.43

PM7_COSMO_Volue_cubic_ang 326.43

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 3.182273705722071

OPENEYE_Name methyl (~{E})-3-[2-(2-thienyl)-1~{H}-indol-3-yl]prop-2-enoate

SMILES c1ccc2c(c1)c(c([nH]2)c3cccs3)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1c([nH]c2c1cccc2)c1cccs1

InChI 1/C16H13NO2S/c1-19-15(18)9-8-12-11-5-2-3-6-13(11)17-16(12)14-7-4-10-20-14/h2-10,17H,1H3

InChI_3D 1S/C16H13NO2S/c1-19-15(18)9-8-12-11-5-2-3-6-13(11)17-16(12)14-7-4-10-20-14/h2-10,17H,1H3/b9-8+

AuxInfo 1/0/N:16,1,2,3,4,5,6,13,14,7,8,9,10,12,15,11,17,18,19,20/rA:33nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;s8;d5s8;d9;d6s11;s9;w13;s14;;s10s11;d15;s15s16;s7s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;/rC:;0,1.0058,0;5.8282,1.004,0;.868,-.4978,0;.868,1.5138,0;4.8753,1.3121,0;5.827,.0041,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6426,-2.9578,0;3.9297,-4.1168,0;2.6938,1.3169,0;1.9734,-3.7009,0;3.6207,-3.1657,0;4.8772,-.3097,0;-.4327,-.2506,0;-.4337,1.2545,0;6.2327,1.2979,0;.8677,-.9978,0;.868,2.0138,0;4.7207,1.7876,0;6.2321,-.2891,0;3.4918,-1.3676,0;1.8445,-1.9027,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.8483,1.7924,0;

Duplicates CHEMBL5188770;CHEMBL5191400

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188770.sdf

Formula	C₁₆H₁₃NO₂S
MW	283.34
InChIKey	NFBHLNBRHPAWLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
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	3.96
logP	4.0826
PSA	70.33
MR	82.6017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.36191
PM7_Total_Energy_ev	-3093.04055
PM7_Electronic_Energy_ev	-20599.65365
PM7_Dipole_Debye	3.11875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	302.43
PM7_COSMO_Volue_cubic_ang	326.43
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	3.182273705722071
OPENEYE_Name	methyl (~{E})-3-[2-(2-thienyl)-1~{H}-indol-3-yl]prop-2-enoate
SMILES	c1ccc2c(c1)c(c([nH]2)c3cccs3)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1c([nH]c2c1cccc2)c1cccs1
InChI	1/C16H13NO2S/c1-19-15(18)9-8-12-11-5-2-3-6-13(11)17-16(12)14-7-4-10-20-14/h2-10,17H,1H3
InChI_3D	1S/C16H13NO2S/c1-19-15(18)9-8-12-11-5-2-3-6-13(11)17-16(12)14-7-4-10-20-14/h2-10,17H,1H3/b9-8+
AuxInfo	1/0/N:16,1,2,3,4,5,6,13,14,7,8,9,10,12,15,11,17,18,19,20/rA:33nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;s8;d5s8;d9;d6s11;s9;w13;s14;;s10s11;d15;s15s16;s7s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;/rC:;0,1.0058,0;5.8282,1.004,0;.868,-.4978,0;.868,1.5138,0;4.8753,1.3121,0;5.827,.0041,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6426,-2.9578,0;3.9297,-4.1168,0;2.6938,1.3169,0;1.9734,-3.7009,0;3.6207,-3.1657,0;4.8772,-.3097,0;-.4327,-.2506,0;-.4337,1.2545,0;6.2327,1.2979,0;.8677,-.9978,0;.868,2.0138,0;4.7207,1.7876,0;6.2321,-.2891,0;3.4918,-1.3676,0;1.8445,-1.9027,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.8483,1.7924,0;
Duplicates	CHEMBL5188770;CHEMBL5191400
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188770.sdf