CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34304_s0 (10844)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey DIRFUJHNVNOBMY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.3092

PSA 38.33

MR 60.5187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.65496

PM7_Total_Energy_ev -2480.6502

PM7_Electronic_Energy_ev -15926.14286

PM7_Dipole_Debye 2.64991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 247.7

PM7_COSMO_Volue_cubic_ang 272.2

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 2.2748239025160544

OPENEYE_Name [2-[(1~{R})-1-methylpropyl]phenyl] ~{N}-methylcarbamate

SMILES c1ccc(c(c1)C(C)CC)OC(=O)NC

Canonical_SMILES CC[C@H](c1ccccc1OC(=O)NC)C

InChI 1/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15/F:m/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s5s9s11;s7s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;3.3805,.6382,0;1.8882,3.2407,0;-1.7321,5.7604,0;2.8831,1.5057,0;2.3856,2.3732,0;-.866,5.2604,0;-1.7321,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8143,.887,0;2.9468,.3895,0;3.6292,.2045,0;1.4544,2.992,0;2.3219,3.4894,0;1.6395,3.6745,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1651,6.0104,0;3.3168,1.7544,0;2.4493,1.257,0;2.8194,2.6219,0;-.433,5.5104,0;

Duplicates ChEBI34304_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34304_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34304_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34304_s0.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	DIRFUJHNVNOBMY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.3092
PSA	38.33
MR	60.5187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.65496
PM7_Total_Energy_ev	-2480.6502
PM7_Electronic_Energy_ev	-15926.14286
PM7_Dipole_Debye	2.64991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	247.7
PM7_COSMO_Volue_cubic_ang	272.2
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	2.2748239025160544
OPENEYE_Name	[2-[(1~{R})-1-methylpropyl]phenyl] ~{N}-methylcarbamate
SMILES	c1ccc(c(c1)C(C)CC)OC(=O)NC
Canonical_SMILES	CC[C@H](c1ccccc1OC(=O)NC)C
InChI	1/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,5,6,7,13,14,15/F:m/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s5s9s11;s7s10;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;3.3805,.6382,0;1.8882,3.2407,0;-1.7321,5.7604,0;2.8831,1.5057,0;2.3856,2.3732,0;-.866,5.2604,0;-1.7321,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8143,.887,0;2.9468,.3895,0;3.6292,.2045,0;1.4544,2.992,0;2.3219,3.4894,0;1.6395,3.6745,0;-1.9821,5.3274,0;-1.4821,6.1934,0;-2.1651,6.0104,0;3.3168,1.7544,0;2.4493,1.257,0;2.8194,2.6219,0;-.433,5.5104,0;
Duplicates	ChEBI34304_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34304_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34304_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34304_s0.sdf