CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31820_m2_p0 (9811)

Formula C₁₄H₂₁NO₂

MW 235.33

InChIKey VXJABHHJLXLNMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.0125

PSA 38.33

MR 69.4032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.98606

PM7_Total_Energy_ev -2780.14451

PM7_Electronic_Energy_ev -18652.10604

PM7_Dipole_Debye 3.16043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 290.31

PM7_COSMO_Volue_cubic_ang 315.92

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.7314726087982075

OPENEYE_Name [2-methyl-2-(propylamino)propyl] benzoate

SMILES c1ccc(cc1)C(=O)OCC(C)(C)NCCC

Canonical_SMILES CCCNC(COC(=O)c1ccccc1)(C)C

InChI 1/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3

InChI_3D 1S/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,5,12,13,6,7,14,15,16,17/E:(2,3)(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s11;;s9s10s13;s12s14;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.634,8.1085,0;-1.866,5.5104,0;-.866,6.5104,0;1.134,7.2425,0;.634,6.3764,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;.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;1.201,8.3585,0;2.067,7.8585,0;1.884,8.5415,0;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;1.567,6.9925,0;.701,7.4925,0;.201,6.6264,0;1.067,6.1264,0;-.366,4.5104,0;-1.366,4.5104,0;.384,5.0774,0;

Duplicates ChEBI31820_m2_p0;ChEBI93147_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p0.sdf

Formula	C₁₄H₂₁NO₂
MW	235.33
InChIKey	VXJABHHJLXLNMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.0125
PSA	38.33
MR	69.4032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.98606
PM7_Total_Energy_ev	-2780.14451
PM7_Electronic_Energy_ev	-18652.10604
PM7_Dipole_Debye	3.16043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	290.31
PM7_COSMO_Volue_cubic_ang	315.92
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.7314726087982075
OPENEYE_Name	[2-methyl-2-(propylamino)propyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCC(C)(C)NCCC
Canonical_SMILES	CCCNC(COC(=O)c1ccccc1)(C)C
InChI	1/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3
InChI_3D	1S/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,5,12,13,6,7,14,15,16,17/E:(2,3)(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8;s11;;s9s10s13;s12s14;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.634,8.1085,0;-1.866,5.5104,0;-.866,6.5104,0;1.134,7.2425,0;.634,6.3764,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;.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;1.201,8.3585,0;2.067,7.8585,0;1.884,8.5415,0;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;1.567,6.9925,0;.701,7.4925,0;.201,6.6264,0;1.067,6.1264,0;-.366,4.5104,0;-1.366,4.5104,0;.384,5.0774,0;
Duplicates	ChEBI31820_m2_p0;ChEBI93147_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p0.sdf