CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3568_s0_p7 (1380)

Formula C₁₀H₁₈NOS

MW 200.32

InChIKey WUTYZMFRCNBCHQ-NEMJTGMWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

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 1.27

logP 1.7123

PSA 38.97

MR 60.3297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.99479

PM7_Total_Energy_ev -2123.2585

PM7_Electronic_Energy_ev -14452.70966

PM7_Dipole_Debye 10.11411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.636

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 217.11

PM7_COSMO_Volue_cubic_ang 247.68

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 11.636

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -7.7155

PM7_Electronigativity_ev 7.7155

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 7.592008704246907

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

SMILES C1C[NH+]2CCC1C3(C2)CSC(O3)C

Canonical_SMILES C[C@H]1SC[C@]2(O1)C[N@@H+]1CC[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/p+1/fC10H18NOS/h11H/q+1

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/p+1/t8-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,3,4,5,6,8,7,9,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/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;s11;/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;3.4805,2.8487,0;

Duplicates ChEBI3568_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p7.sdf

Formula	C₁₀H₁₈NOS
MW	200.32
InChIKey	WUTYZMFRCNBCHQ-NEMJTGMWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
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	1.27
logP	1.7123
PSA	38.97
MR	60.3297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.99479
PM7_Total_Energy_ev	-2123.2585
PM7_Electronic_Energy_ev	-14452.70966
PM7_Dipole_Debye	10.11411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.636
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	217.11
PM7_COSMO_Volue_cubic_ang	247.68
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	11.636
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-7.7155
PM7_Electronigativity_ev	7.7155
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	7.592008704246907
OPENEYE_Name	(2~{R},5~{R})-2-methylspiro[1,3-oxathiolane-5,3'-quinuclidin-1-ium]
SMILES	C1C[NH+]2CCC1C3(C2)CSC(O3)C
Canonical_SMILES	C[C@H]1SC[C@]2(O1)C[N@@H+]1CC[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/p+1/fC10H18NOS/h11H/q+1
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/p+1/t8-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,3,4,5,6,8,7,9,11,12,13/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHH/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;s11;/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;3.4805,2.8487,0;
Duplicates	ChEBI3568_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3568_s0_p7.sdf