CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3568_s0_p0 (1379)

Formula C₁₀H₁₇NOS

MW 199.31

InChIKey WUTYZMFRCNBCHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

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 1.27

logP 1.4981

PSA 37.77

MR 59.367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.86173

PM7_Total_Energy_ev -2116.26527

PM7_Electronic_Energy_ev -14133.74528

PM7_Dipole_Debye 1.24041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 214.8

PM7_COSMO_Volue_cubic_ang 244.33

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.3603710263126563

OPENEYE_Name (2~{R},5~{R})-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]

SMILES C1CN2CCC1C3(C2)CSC(O3)C

Canonical_SMILES C[C@H]1SC[C@]2(O1)CN1CC[C@H]2CC1

InChI 1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3

InChI_3D 1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1

AuxInfo 1/0/N:10,1,2,3,4,5,6,8,7,9,11,12,13/E:(2,3)(4,5)/rA:30cCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1s2;;s5s6s7;s8;s3s4s5;s8s9;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;/rC:4.2326,.2015,0;4.6914,.2369,0;4.2608,1.6047,0;4.6914,1.64,0;2.2695,1.64,0;1.972,-1.1352,0;3.4805,-.4576,0;;2.2627,.2408,0;-1.5144,-.8769,0;3.4805,2.3487,0;1.0439,.9424,0;.5736,-1.2841,0;4.7198,.3138,0;4.4604,-.2436,0;5.1839,.3233,0;4.8615,-.2333,0;4.5068,2.04,0;4.743,1.4727,0;4.8643,2.1092,0;5.1836,1.5522,0;1.777,1.5538,0;2.0974,2.1095,0;2.4693,-1.1868,0;1.9727,-1.6352,0;3.4805,-.9576,0;-.2944,.4041,0;-1.2639,-1.3096,0;-1.9471,-1.1274,0;-1.765,-.4442,0;

Duplicates ChEBI3568_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p0.sdf

Formula	C₁₀H₁₇NOS
MW	199.31
InChIKey	WUTYZMFRCNBCHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
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	1.27
logP	1.4981
PSA	37.77
MR	59.367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.86173
PM7_Total_Energy_ev	-2116.26527
PM7_Electronic_Energy_ev	-14133.74528
PM7_Dipole_Debye	1.24041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	214.8
PM7_COSMO_Volue_cubic_ang	244.33
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.3603710263126563
OPENEYE_Name	(2~{R},5~{R})-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidine]
SMILES	C1CN2CCC1C3(C2)CSC(O3)C
Canonical_SMILES	C[C@H]1SC[C@]2(O1)CN1CC[C@H]2CC1
InChI	1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3
InChI_3D	1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1
AuxInfo	1/0/N:10,1,2,3,4,5,6,8,7,9,11,12,13/E:(2,3)(4,5)/rA:30cCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s1s2;;s5s6s7;s8;s3s4s5;s8s9;s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;/rC:4.2326,.2015,0;4.6914,.2369,0;4.2608,1.6047,0;4.6914,1.64,0;2.2695,1.64,0;1.972,-1.1352,0;3.4805,-.4576,0;;2.2627,.2408,0;-1.5144,-.8769,0;3.4805,2.3487,0;1.0439,.9424,0;.5736,-1.2841,0;4.7198,.3138,0;4.4604,-.2436,0;5.1839,.3233,0;4.8615,-.2333,0;4.5068,2.04,0;4.743,1.4727,0;4.8643,2.1092,0;5.1836,1.5522,0;1.777,1.5538,0;2.0974,2.1095,0;2.4693,-1.1868,0;1.9727,-1.6352,0;3.4805,-.9576,0;-.2944,.4041,0;-1.2639,-1.3096,0;-1.9471,-1.1274,0;-1.765,-.4442,0;
Duplicates	ChEBI3568_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p0.sdf