CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102632_s0_p7 (2774)

Formula C₁₃H₂₀NOS

MW 238.37

InChIKey GRHVCLHQXSTVGR-HUBKEDILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.9983

PSA 41.91

MR 72.5307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.16824

PM7_Total_Energy_ev -2518.45062

PM7_Electronic_Energy_ev -17864.42216

PM7_Dipole_Debye 9.21447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.659

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 266.47

PM7_COSMO_Volue_cubic_ang 296.8

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 11.659

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -7.726

PM7_Electronigativity_ev 7.726

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 7.588491736587846

OPENEYE_Name (4~{R},4~{a}~{R},9~{b}~{R})-4-propyl-3,4,4~{a},5,6,9~{b}-hexahydro-2~{H}-thieno[2,3-h][1,4]benzoxazin-4-ium

SMILES c1csc2c1C3C(CC2)[NH+](CCO3)CCC

Canonical_SMILES CCC[N@@H+]1CCO[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/p+1/fC13H20NOS/h14H/q+1

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/p+1/t11-,13-/m1/s1

AuxInfo 1/1/N:11,12,6,5,1,13,7,8,2,3,10,4,9,14,15,16/F:m/rA:36cCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/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;s14;/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;-1.5405,-3.3722,0;-.8982,-2.6057,0;-.256,-1.8392,0;.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;-1.9237,-3.0511,0;-1.1572,-3.6933,0;-1.8616,-3.7555,0;-1.2815,-2.2846,0;-.515,-2.9268,0;-.6393,-1.5181,0;.1273,-2.1603,0;1.1888,-.8813,0;

Duplicates CHEMBL102632_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p7.sdf

Formula	C₁₃H₂₀NOS
MW	238.37
InChIKey	GRHVCLHQXSTVGR-HUBKEDILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.9983
PSA	41.91
MR	72.5307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.16824
PM7_Total_Energy_ev	-2518.45062
PM7_Electronic_Energy_ev	-17864.42216
PM7_Dipole_Debye	9.21447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.659
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	266.47
PM7_COSMO_Volue_cubic_ang	296.8
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	11.659
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-7.726
PM7_Electronigativity_ev	7.726
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	7.588491736587846
OPENEYE_Name	(4~{R},4~{a}~{R},9~{b}~{R})-4-propyl-3,4,4~{a},5,6,9~{b}-hexahydro-2~{H}-thieno[2,3-h][1,4]benzoxazin-4-ium
SMILES	c1csc2c1C3C(CC2)[NH+](CCO3)CCC
Canonical_SMILES	CCC[N@@H+]1CCO[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/p+1/fC13H20NOS/h14H/q+1
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/p+1/t11-,13-/m1/s1
AuxInfo	1/1/N:11,12,6,5,1,13,7,8,2,3,10,4,9,14,15,16/F:m/rA:36cCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/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;s14;/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;-1.5405,-3.3722,0;-.8982,-2.6057,0;-.256,-1.8392,0;.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;-1.9237,-3.0511,0;-1.1572,-3.6933,0;-1.8616,-3.7555,0;-1.2815,-2.2846,0;-.515,-2.9268,0;-.6393,-1.5181,0;.1273,-2.1603,0;1.1888,-.8813,0;
Duplicates	CHEMBL102632_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102632_s0_p7.sdf