CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15665_p0 (12578)

Formula C₉H₁₃NOS

MW 183.27

InChIKey ABDDQTDRAHXHOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.9722

PSA 49.5

MR 50.4447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.96184

PM7_Total_Energy_ev -1938.59039

PM7_Electronic_Energy_ev -11131.09625

PM7_Dipole_Debye 1.90198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 212.04

PM7_COSMO_Volue_cubic_ang 218.72

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.564151981474968

OPENEYE_Name 1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine

SMILES c1csc2c1CCOC2CNC

Canonical_SMILES CNC[C@@H]1OCCc2c1scc2

InChI 1/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3

InChI_3D 1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:8,5,1,6,2,9,3,7,4,10,11,12/rA:25cCCCCCCCCCNOSHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;s4;;s7;s8s9;s6s7;s2s4;s1;s2;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;/rC:2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;3.1361,-2.866,0;1.5095,-2.2708,0;2.151,-3.038,0;0,-1.0058,0;2.6938,-1.3184,0;2.8483,.7865,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;3.2221,-3.3585,0;3.0501,-2.3734,0;3.6286,-2.78,0;1.1259,-2.5916,0;1.8931,-1.9501,0;1.9792,-3.5075,0;

Duplicates DB15665_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p0.sdf

Formula	C₉H₁₃NOS
MW	183.27
InChIKey	ABDDQTDRAHXHOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.9722
PSA	49.5
MR	50.4447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.96184
PM7_Total_Energy_ev	-1938.59039
PM7_Electronic_Energy_ev	-11131.09625
PM7_Dipole_Debye	1.90198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	212.04
PM7_COSMO_Volue_cubic_ang	218.72
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.564151981474968
OPENEYE_Name	1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine
SMILES	c1csc2c1CCOC2CNC
Canonical_SMILES	CNC[C@@H]1OCCc2c1scc2
InChI	1/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3
InChI_3D	1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:8,5,1,6,2,9,3,7,4,10,11,12/rA:25cCCCCCCCCCNOSHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;s4;;s7;s8s9;s6s7;s2s4;s1;s2;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;/rC:2.6938,.311,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;3.1361,-2.866,0;1.5095,-2.2708,0;2.151,-3.038,0;0,-1.0058,0;2.6938,-1.3184,0;2.8483,.7865,0;3.7858,-.5036,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;3.2221,-3.3585,0;3.0501,-2.3734,0;3.6286,-2.78,0;1.1259,-2.5916,0;1.8931,-1.9501,0;1.9792,-3.5075,0;
Duplicates	DB15665_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p0.sdf