CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188631_s0_p7 (102940)

Formula C₁₅H₂₀NOS

MW 262.39

InChIKey FVFKXJFOAPEKPV-SRVXCOBANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 1.8865

PSA 52.91

MR 78.3155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.38844

PM7_Total_Energy_ev -2763.60977

PM7_Electronic_Energy_ev -19949.47554

PM7_Dipole_Debye 8.66349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.787

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 287.32

PM7_COSMO_Volue_cubic_ang 347.18

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 11.787

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -7.9215

PM7_Electronigativity_ev 7.9215

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 8.116694121071014

OPENEYE_Name (~{S})-benzyl-[(3~{S})-3-hydroxy-3-(2-thienyl)propyl]-methyl-ammonium

SMILES c1ccc(cc1)C[NH+](C)CCC(c2cccs2)O

Canonical_SMILES C[N@H+](Cc1ccccc1)CC[C@@H](c1cccs1)O

InChI 1/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3/p+1/fC15H20NOS/h16H/q+1

InChI_3D 1S/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,13,14,8,12,9,15,10,16,17,18/E:(3,4)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;s9;;s13;s10s13;s11s12s14;s15;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s16;/rC:4.4218,-5.4108,0;5.0941,-4.6706,0;3.4433,-5.2044,0;;4.7848,-3.7141,0;3.134,-4.2479,0;1.0015,0,0;-.3065,.9518,0;3.8032,-3.498,0;1.3133,.9518,0;2.2364,-1.9027,0;3.4955,-2.5465,0;2.5725,.308,0;2.8802,-.6435,0;2.2648,1.2595,0;3.1878,-1.595,0;1.9571,2.211,0;.5008,1.5426,0;4.5756,-5.8866,0;5.5829,-4.7759,0;3.1087,-5.576,0;-.2944,-.4041,0;5.121,-3.344,0;2.6448,-4.1447,0;1.2949,-.4049,0;-.7821,1.1061,0;2.0825,-1.4269,0;2.3902,-2.3784,0;1.7606,-2.0565,0;3.9713,-2.3926,0;3.0198,-2.7003,0;2.0967,.1542,0;3.0482,.4618,0;2.4044,-.7973,0;3.3559,-.4897,0;2.7405,1.4133,0;1.4682,2.3156,0;3.6636,-1.4411,0;

Duplicates ChEBI188631_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p7.sdf

Formula	C₁₅H₂₀NOS
MW	262.39
InChIKey	FVFKXJFOAPEKPV-SRVXCOBANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	1.8865
PSA	52.91
MR	78.3155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.38844
PM7_Total_Energy_ev	-2763.60977
PM7_Electronic_Energy_ev	-19949.47554
PM7_Dipole_Debye	8.66349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.787
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	287.32
PM7_COSMO_Volue_cubic_ang	347.18
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	11.787
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-7.9215
PM7_Electronigativity_ev	7.9215
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	8.116694121071014
OPENEYE_Name	(~{S})-benzyl-[(3~{S})-3-hydroxy-3-(2-thienyl)propyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](C)CCC(c2cccs2)O
Canonical_SMILES	C[N@H+](Cc1ccccc1)CC[C@@H](c1cccs1)O
InChI	1/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3/p+1/fC15H20NOS/h16H/q+1
InChI_3D	1S/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,13,14,8,12,9,15,10,16,17,18/E:(3,4)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;s9;;s13;s10s13;s11s12s14;s15;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s16;/rC:4.4218,-5.4108,0;5.0941,-4.6706,0;3.4433,-5.2044,0;;4.7848,-3.7141,0;3.134,-4.2479,0;1.0015,0,0;-.3065,.9518,0;3.8032,-3.498,0;1.3133,.9518,0;2.2364,-1.9027,0;3.4955,-2.5465,0;2.5725,.308,0;2.8802,-.6435,0;2.2648,1.2595,0;3.1878,-1.595,0;1.9571,2.211,0;.5008,1.5426,0;4.5756,-5.8866,0;5.5829,-4.7759,0;3.1087,-5.576,0;-.2944,-.4041,0;5.121,-3.344,0;2.6448,-4.1447,0;1.2949,-.4049,0;-.7821,1.1061,0;2.0825,-1.4269,0;2.3902,-2.3784,0;1.7606,-2.0565,0;3.9713,-2.3926,0;3.0198,-2.7003,0;2.0967,.1542,0;3.0482,.4618,0;2.4044,-.7973,0;3.3559,-.4897,0;2.7405,1.4133,0;1.4682,2.3156,0;3.6636,-1.4411,0;
Duplicates	ChEBI188631_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p7.sdf