CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186589_s0 (101105)

Formula C₁₄H₂₁NO₂S

MW 267.39

InChIKey MANYMXWFADXBHV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.0262

PSA 74.63

MR 78.463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.77096

PM7_Total_Energy_ev -2957.40695

PM7_Electronic_Energy_ev -21210.49725

PM7_Dipole_Debye 5.03583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 296.8

PM7_COSMO_Volue_cubic_ang 341.85

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 2.500681412806365

OPENEYE_Name 2-[[(1~{R},2~{R})-1,2-dimethylbutyl]amino]-6-methylsulfanyl-benzoic acid

SMILES c1cc(c(c(c1)SC)C(=O)O)NC(C)C(C)CC

Canonical_SMILES CC[C@H]([C@H](Nc1cccc(c1C(=O)O)SC)C)C

InChI 1/C14H21NO2S/c1-5-9(2)10(3)15-11-7-6-8-12(18-4)13(11)14(16)17/h6-10,15H,5H2,1-4H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H21NO2S/c1-5-9(2)10(3)15-11-7-6-8-12(18-4)13(11)14(16)17/h6-10,15H,5H2,1-4H3,(H,16,17)/t9-,10-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,1,2,3,13,14,5,6,4,7,15,16,17,18/E:(16,17)/F:8,9,10,11,12,1,2,3,13,14,5,6,4,7,15,17,16,18/rA:39cCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;s8;s9s12;s10s13;s5s14;d7;s7;s6s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;5.3803,-1.384,0;3.3789,-2.3811,0;1.3803,-1.3782,0;-.866,3.5104,0;4.3803,-1.3826,0;3.3803,-1.3811,0;2.3803,-1.3797,0;2.3818,-.3797,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.381,-.884,0;5.3796,-1.884,0;5.8803,-1.3848,0;3.8789,-2.3819,0;2.8789,-2.3804,0;3.3781,-2.8811,0;1.3796,-1.8782,0;.8803,-1.3775,0;1.381,-.8782,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.381,-.8826,0;4.3796,-1.8826,0;3.381,-.8811,0;2.3796,-1.8797,0;2.8151,-.1303,0;3.0333,1.7463,0;

Duplicates ChEBI186589_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186589_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186589_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186589_s0.sdf

Formula	C₁₄H₂₁NO₂S
MW	267.39
InChIKey	MANYMXWFADXBHV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.0262
PSA	74.63
MR	78.463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.77096
PM7_Total_Energy_ev	-2957.40695
PM7_Electronic_Energy_ev	-21210.49725
PM7_Dipole_Debye	5.03583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	296.8
PM7_COSMO_Volue_cubic_ang	341.85
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	2.500681412806365
OPENEYE_Name	2-[[(1~{R},2~{R})-1,2-dimethylbutyl]amino]-6-methylsulfanyl-benzoic acid
SMILES	c1cc(c(c(c1)SC)C(=O)O)NC(C)C(C)CC
Canonical_SMILES	CC[C@H]([C@H](Nc1cccc(c1C(=O)O)SC)C)C
InChI	1/C14H21NO2S/c1-5-9(2)10(3)15-11-7-6-8-12(18-4)13(11)14(16)17/h6-10,15H,5H2,1-4H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H21NO2S/c1-5-9(2)10(3)15-11-7-6-8-12(18-4)13(11)14(16)17/h6-10,15H,5H2,1-4H3,(H,16,17)/t9-,10-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,1,2,3,13,14,5,6,4,7,15,16,17,18/E:(16,17)/F:8,9,10,11,12,1,2,3,13,14,5,6,4,7,15,17,16,18/rA:39cCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;s8;s9s12;s10s13;s5s14;d7;s7;s6s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;5.3803,-1.384,0;3.3789,-2.3811,0;1.3803,-1.3782,0;-.866,3.5104,0;4.3803,-1.3826,0;3.3803,-1.3811,0;2.3803,-1.3797,0;2.3818,-.3797,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.381,-.884,0;5.3796,-1.884,0;5.8803,-1.3848,0;3.8789,-2.3819,0;2.8789,-2.3804,0;3.3781,-2.8811,0;1.3796,-1.8782,0;.8803,-1.3775,0;1.381,-.8782,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.381,-.8826,0;4.3796,-1.8826,0;3.381,-.8811,0;2.3796,-1.8797,0;2.8151,-.1303,0;3.0333,1.7463,0;
Duplicates	ChEBI186589_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186589_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186589_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186589_s0.sdf