CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103857_s0_p0 (3972)

Formula C₁₄H₂₃NS

MW 237.4

InChIKey SIPNIUHKEGJHLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.7274

PSA 31.48

MR 73.489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.14318

PM7_Total_Energy_ev -2393.22628

PM7_Electronic_Energy_ev -17773.22924

PM7_Dipole_Debye 1.95203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 277.68

PM7_COSMO_Volue_cubic_ang 322.12

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.208469584923664

OPENEYE_Name (6~{S})-~{N},~{N}-dipropyl-4,5,6,7-tetrahydrobenzothiophen-6-amine

SMILES c1csc2c1CCC(C2)N(CCC)CCC

Canonical_SMILES CCCN([C@H]1CCc2c(C1)scc2)CCC

InChI 1/C14H23NS/c1-3-8-15(9-4-2)13-6-5-12-7-10-16-14(12)11-13/h7,10,13H,3-6,8-9,11H2,1-2H3

InChI_3D 1S/C14H23NS/c1-3-8-15(9-4-2)13-6-5-12-7-10-16-14(12)11-13/h7,10,13H,3-6,8-9,11H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:9,10,11,12,5,7,1,13,14,2,6,3,8,4,15,16/E:(1,2)(3,4)(8,9)/rA:39cCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s5;s6s7;;;s9;s10;s11;s12;s8s13s14;s2s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.6557,2.9929,0;-2.7433,-2.1226,0;-3.0114,2.2281,0;-2.4032,-1.1822,0;-2.3671,1.4633,0;-2.063,-.2418,0;-1.7228,.6985,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.2733,3.315,0;-4.0381,2.6707,0;-3.9778,3.3752,0;-3.2135,-1.9525,0;-2.2731,-2.2927,0;-2.9134,-2.5928,0;-3.3938,1.9059,0;-2.629,2.5502,0;-1.933,-1.3523,0;-2.8733,-1.0121,0;-2.7495,1.1412,0;-1.9847,1.7854,0;-1.5928,-.4119,0;-2.5332,-.0718,0;

Duplicates CHEMBL103857_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103857_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103857_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103857_s0_p0.sdf

Formula	C₁₄H₂₃NS
MW	237.4
InChIKey	SIPNIUHKEGJHLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.7274
PSA	31.48
MR	73.489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.14318
PM7_Total_Energy_ev	-2393.22628
PM7_Electronic_Energy_ev	-17773.22924
PM7_Dipole_Debye	1.95203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	277.68
PM7_COSMO_Volue_cubic_ang	322.12
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.208469584923664
OPENEYE_Name	(6~{S})-~{N},~{N}-dipropyl-4,5,6,7-tetrahydrobenzothiophen-6-amine
SMILES	c1csc2c1CCC(C2)N(CCC)CCC
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)scc2)CCC
InChI	1/C14H23NS/c1-3-8-15(9-4-2)13-6-5-12-7-10-16-14(12)11-13/h7,10,13H,3-6,8-9,11H2,1-2H3
InChI_3D	1S/C14H23NS/c1-3-8-15(9-4-2)13-6-5-12-7-10-16-14(12)11-13/h7,10,13H,3-6,8-9,11H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:9,10,11,12,5,7,1,13,14,2,6,3,8,4,15,16/E:(1,2)(3,4)(8,9)/rA:39cCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;s5;s6s7;;;s9;s10;s11;s12;s8s13s14;s2s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.6557,2.9929,0;-2.7433,-2.1226,0;-3.0114,2.2281,0;-2.4032,-1.1822,0;-2.3671,1.4633,0;-2.063,-.2418,0;-1.7228,.6985,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.2733,3.315,0;-4.0381,2.6707,0;-3.9778,3.3752,0;-3.2135,-1.9525,0;-2.2731,-2.2927,0;-2.9134,-2.5928,0;-3.3938,1.9059,0;-2.629,2.5502,0;-1.933,-1.3523,0;-2.8733,-1.0121,0;-2.7495,1.1412,0;-1.9847,1.7854,0;-1.5928,-.4119,0;-2.5332,-.0718,0;
Duplicates	CHEMBL103857_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103857_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103857_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103857_s0_p0.sdf