CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34327_p0 (10864)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey HYFRSDYVPRIFOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 1.7951

PSA 29.54

MR 59.8455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.6914

PM7_Total_Energy_ev -2479.96256

PM7_Electronic_Energy_ev -14772.80965

PM7_Dipole_Debye 1.86228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 264.15

PM7_COSMO_Volue_cubic_ang 272.31

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.6767714277115684

OPENEYE_Name 3-(dimethylamino)propyl benzoate

SMILES c1ccc(cc1)C(=O)OCCCN(C)C

Canonical_SMILES CN(CCCOC(=O)c1ccccc1)C

InChI 1/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3

InChI_3D 1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,10,4,5,11,12,6,7,13,14,15/E:(1,2)(4,5)(7,8)/rA:32nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.732,8.0104,0;0,8.0104,0;.866,5.5104,0;.866,6.5104,0;.866,4.5104,0;.866,7.5104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.982,7.5774,0;1.482,8.4434,0;2.1651,8.2604,0;.25,8.4434,0;-.25,7.5774,0;-.433,8.2604,0;.366,5.5104,0;1.366,5.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,4.5104,0;1.366,4.5104,0;

Duplicates ChEBI34327_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p0.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	HYFRSDYVPRIFOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	1.7951
PSA	29.54
MR	59.8455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.6914
PM7_Total_Energy_ev	-2479.96256
PM7_Electronic_Energy_ev	-14772.80965
PM7_Dipole_Debye	1.86228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	264.15
PM7_COSMO_Volue_cubic_ang	272.31
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.6767714277115684
OPENEYE_Name	3-(dimethylamino)propyl benzoate
SMILES	c1ccc(cc1)C(=O)OCCCN(C)C
Canonical_SMILES	CN(CCCOC(=O)c1ccccc1)C
InChI	1/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChI_3D	1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,10,4,5,11,12,6,7,13,14,15/E:(1,2)(4,5)(7,8)/rA:32nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s10;s8s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.732,8.0104,0;0,8.0104,0;.866,5.5104,0;.866,6.5104,0;.866,4.5104,0;.866,7.5104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.982,7.5774,0;1.482,8.4434,0;2.1651,8.2604,0;.25,8.4434,0;-.25,7.5774,0;-.433,8.2604,0;.366,5.5104,0;1.366,5.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,4.5104,0;1.366,4.5104,0;
Duplicates	ChEBI34327_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34327_p0.sdf