CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15665_p7 (12579)

Formula C₉H₁₄NOS

MW 184.28

InChIKey ABDDQTDRAHXHOC-PQUQRVCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.5551

PSA 54.08

MR 51.7024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.42324

PM7_Total_Energy_ev -1945.81457

PM7_Electronic_Energy_ev -11452.51993

PM7_Dipole_Debye 10.66084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.884

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 214.97

PM7_COSMO_Volue_cubic_ang 223.11

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 11.884

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -7.8815

PM7_Electronigativity_ev 7.8815

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 7.759905340412242

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

SMILES c1csc2c1CCOC2C[NH2+]C

Canonical_SMILES C[NH2+]C[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/p+1/fC9H14NOS/h10H/q+1

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/p+1/t8-/m0/s1

AuxInfo 1/1/N:8,5,1,6,2,9,3,7,4,10,11,12/F:m/rA:26cCCCCCCCCCN+OSHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;s4;;s7;s8s9;s6s7;s2s4;s1;s2;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;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;2.7925,-3.8051,0;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;3.176,-3.4843,0;2.4089,-4.1258,0;3.1132,-4.1886,0;1.8931,-1.9501,0;1.1259,-2.5916,0;1.7674,-3.3587,0;2.5346,-2.7172,0;

Duplicates DB15665_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p7.sdf

Formula	C₉H₁₄NOS
MW	184.28
InChIKey	ABDDQTDRAHXHOC-PQUQRVCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.5551
PSA	54.08
MR	51.7024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.42324
PM7_Total_Energy_ev	-1945.81457
PM7_Electronic_Energy_ev	-11452.51993
PM7_Dipole_Debye	10.66084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.884
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	214.97
PM7_COSMO_Volue_cubic_ang	223.11
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	11.884
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-7.8815
PM7_Electronigativity_ev	7.8815
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	7.759905340412242
OPENEYE_Name	[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]methyl-methyl-ammonium
SMILES	c1csc2c1CCOC2C[NH2+]C
Canonical_SMILES	C[NH2+]C[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/p+1/fC9H14NOS/h10H/q+1
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/p+1/t8-/m0/s1
AuxInfo	1/1/N:8,5,1,6,2,9,3,7,4,10,11,12/F:m/rA:26cCCCCCCCCCN+OSHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s5;s4;;s7;s8s9;s6s7;s2s4;s1;s2;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;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;2.7925,-3.8051,0;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;3.176,-3.4843,0;2.4089,-4.1258,0;3.1132,-4.1886,0;1.8931,-1.9501,0;1.1259,-2.5916,0;1.7674,-3.3587,0;2.5346,-2.7172,0;
Duplicates	DB15665_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15665_p7.sdf