CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102632_s0_p0 (2773)

Formula C₁₃H₁₉NOS

MW 237.36

InChIKey GRHVCLHQXSTVGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.7841

PSA 40.71

MR 71.568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.60732

PM7_Total_Energy_ev -2511.06289

PM7_Electronic_Energy_ev -17514.39286

PM7_Dipole_Debye 2.18361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 264.76

PM7_COSMO_Volue_cubic_ang 292.46

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.3375540280210156

OPENEYE_Name (4~{R},4~{a}~{R},9~{b}~{R})-4-propyl-2,3,4~{a},5,6,9~{b}-hexahydrothieno[2,3-h][1,4]benzoxazine

SMILES c1csc2c1C3C(CC2)N(CCO3)CCC

Canonical_SMILES CCCN1CCO[C@H]2[C@H]1CCc1c2ccs1

InChI 1/C13H19NOS/c1-2-6-14-7-8-15-13-10-5-9-16-12(10)4-3-11(13)14/h5,9,11,13H,2-4,6-8H2,1H3

InChI_3D 1S/C13H19NOS/c1-2-6-14-7-8-15-13-10-5-9-16-12(10)4-3-11(13)14/h5,9,11,13H,2-4,6-8H2,1H3/t11-,13-/m1/s1

AuxInfo 1/0/N:11,12,6,5,1,13,7,8,2,3,10,4,9,14,15,16/rA:35cCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;s7;s3;s6s9;;s11;s12;s7s10s13;s8s9;s2s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;/rC:2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4748,.0022,0;2.6038,-.4989,0;;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;.8669,-3.4978,0;.8673,-2.4978,0;.8676,-1.4978,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.4806,2.8702,0;4.0684,3.0321,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;2.1697,.7572,0;1.3044,.2505,0;1.3669,-3.498,0;.3669,-3.4976,0;.8668,-3.9978,0;.3673,-2.4976,0;1.3673,-2.498,0;.3676,-1.4976,0;1.3676,-1.498,0;

Duplicates CHEMBL102632_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p0.sdf

Formula	C₁₃H₁₉NOS
MW	237.36
InChIKey	GRHVCLHQXSTVGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.7841
PSA	40.71
MR	71.568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.60732
PM7_Total_Energy_ev	-2511.06289
PM7_Electronic_Energy_ev	-17514.39286
PM7_Dipole_Debye	2.18361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	264.76
PM7_COSMO_Volue_cubic_ang	292.46
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.3375540280210156
OPENEYE_Name	(4~{R},4~{a}~{R},9~{b}~{R})-4-propyl-2,3,4~{a},5,6,9~{b}-hexahydrothieno[2,3-h][1,4]benzoxazine
SMILES	c1csc2c1C3C(CC2)N(CCO3)CCC
Canonical_SMILES	CCCN1CCO[C@H]2[C@H]1CCc1c2ccs1
InChI	1/C13H19NOS/c1-2-6-14-7-8-15-13-10-5-9-16-12(10)4-3-11(13)14/h5,9,11,13H,2-4,6-8H2,1H3
InChI_3D	1S/C13H19NOS/c1-2-6-14-7-8-15-13-10-5-9-16-12(10)4-3-11(13)14/h5,9,11,13H,2-4,6-8H2,1H3/t11-,13-/m1/s1
AuxInfo	1/0/N:11,12,6,5,1,13,7,8,2,3,10,4,9,14,15,16/rA:35cCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s5;;s7;s3;s6s9;;s11;s12;s7s10s13;s8s9;s2s4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;/rC:2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4748,.0022,0;2.6038,-.4989,0;;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;.8669,-3.4978,0;.8673,-2.4978,0;.8676,-1.4978,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.4806,2.8702,0;4.0684,3.0321,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;-.1728,1.4748,0;2.1697,.7572,0;1.3044,.2505,0;1.3669,-3.498,0;.3669,-3.4976,0;.8668,-3.9978,0;.3673,-2.4976,0;1.3673,-2.498,0;.3676,-1.4976,0;1.3676,-1.498,0;
Duplicates	CHEMBL102632_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p0.sdf