CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107841_s0_p0 (8387)

Formula C₁₅H₁₇NO₂S

MW 275.36

InChIKey XCMXDOUVSOWXRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.1976

PSA 66.57

MR 81.6797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.64973

PM7_Total_Energy_ev -3025.41032

PM7_Electronic_Energy_ev -20612.35755

PM7_Dipole_Debye 3.07271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 301.16

PM7_COSMO_Volue_cubic_ang 326.2

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.607398511675648

OPENEYE_Name propyl (3~{R})-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridine-3-carboxylate

SMILES c1ccc2c(c1)c3c(s2)CNC(C3)C(=O)OCCC

Canonical_SMILES CCCOC(=O)[C@@H]1NCc2c(C1)c1ccccc1s2

InChI 1/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3

InChI_3D 1S/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,15,10,11,5,6,12,7,8,9,16,17,18,19/rA:36cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;s13;s14;s11s12;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;6.3537,-1.2451,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;9.9432,-.9061,0;8.9542,-.7583,0;7.9652,-.6104,0;4.9434,-.0258,0;6.7201,-2.1755,0;6.9762,-.4625,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;4.6355,-1.4861,0;10.0172,-.4116,0;9.8693,-1.4006,0;10.4377,-.9801,0;8.8803,-1.2528,0;9.0282,-.2638,0;7.8913,-1.1049,0;8.0392,-.1159,0;5.4334,.0738,0;

Duplicates CHEMBL107841_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p0.sdf

Formula	C₁₅H₁₇NO₂S
MW	275.36
InChIKey	XCMXDOUVSOWXRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.1976
PSA	66.57
MR	81.6797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.64973
PM7_Total_Energy_ev	-3025.41032
PM7_Electronic_Energy_ev	-20612.35755
PM7_Dipole_Debye	3.07271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	301.16
PM7_COSMO_Volue_cubic_ang	326.2
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.607398511675648
OPENEYE_Name	propyl (3~{R})-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridine-3-carboxylate
SMILES	c1ccc2c(c1)c3c(s2)CNC(C3)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)[C@@H]1NCc2c(C1)c1ccccc1s2
InChI	1/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3
InChI_3D	1S/C15H17NO2S/c1-2-7-18-15(17)12-8-11-10-5-3-4-6-13(10)19-14(11)9-16-12/h3-6,12,16H,2,7-9H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,15,10,11,5,6,12,7,8,9,16,17,18,19/rA:36cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;s9s10;;s13;s14;s11s12;d9;s9s15;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;6.3537,-1.2451,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;9.9432,-.9061,0;8.9542,-.7583,0;7.9652,-.6104,0;4.9434,-.0258,0;6.7201,-2.1755,0;6.9762,-.4625,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;4.6355,-1.4861,0;10.0172,-.4116,0;9.8693,-1.4006,0;10.4377,-.9801,0;8.8803,-1.2528,0;9.0282,-.2638,0;7.8913,-1.1049,0;8.0392,-.1159,0;5.4334,.0738,0;
Duplicates	CHEMBL107841_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107841_s0_p0.sdf