CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31820_m2_p7 (9812)

Formula C₁₄H₂₂NO₂

MW 236.33

InChIKey VXJABHHJLXLNMP-LVWNYUAHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 1.5954

PSA 42.91

MR 70.6609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.92619

PM7_Total_Energy_ev -2787.31299

PM7_Electronic_Energy_ev -18970.05661

PM7_Dipole_Debye 13.14398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.3

PM7_LUMO_Energy_ev -3.791

PM7_COSMO_Area_square_ang 296.08

PM7_COSMO_Volue_cubic_ang 321.93

PM7_Electron_Affinity_ev 3.791

PM7_Ionization_Energy_ev 12.3

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -8.0455

PM7_Electronigativity_ev 8.0455

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 7.607247649547538

OPENEYE_Name (2-benzoyloxy-1,1-dimethyl-ethyl)-propyl-ammonium

SMILES c1ccc(cc1)C(=O)OCC(C)(C)[NH2+]CCC

Canonical_SMILES CCC[NH2+]C(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/p+1/fC14H22NO2/h15H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;3.134,5.5104,0;-1.866,5.5104,0;-.866,6.5104,0;2.134,5.5104,0;1.134,5.5104,0;-.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;3.134,5.0104,0;3.134,6.0104,0;3.634,5.5104,0;-1.866,5.0104,0;-1.866,6.0104,0;-2.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;2.134,6.0104,0;2.134,5.0104,0;1.134,5.0104,0;1.134,6.0104,0;-.366,4.5104,0;-1.366,4.5104,0;.134,5.0104,0;.134,6.0104,0;

Duplicates ChEBI31820_m2_p7;ChEBI93147_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p7.sdf

Formula	C₁₄H₂₂NO₂
MW	236.33
InChIKey	VXJABHHJLXLNMP-LVWNYUAHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	1.5954
PSA	42.91
MR	70.6609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.92619
PM7_Total_Energy_ev	-2787.31299
PM7_Electronic_Energy_ev	-18970.05661
PM7_Dipole_Debye	13.14398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.3
PM7_LUMO_Energy_ev	-3.791
PM7_COSMO_Area_square_ang	296.08
PM7_COSMO_Volue_cubic_ang	321.93
PM7_Electron_Affinity_ev	3.791
PM7_Ionization_Energy_ev	12.3
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-8.0455
PM7_Electronigativity_ev	8.0455
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	7.607247649547538
OPENEYE_Name	(2-benzoyloxy-1,1-dimethyl-ethyl)-propyl-ammonium
SMILES	c1ccc(cc1)C(=O)OCC(C)(C)[NH2+]CCC
Canonical_SMILES	CCC[NH2+]C(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/p+1/fC14H22NO2/h15H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;3.134,5.5104,0;-1.866,5.5104,0;-.866,6.5104,0;2.134,5.5104,0;1.134,5.5104,0;-.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;3.134,5.0104,0;3.134,6.0104,0;3.634,5.5104,0;-1.866,5.0104,0;-1.866,6.0104,0;-2.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;2.134,6.0104,0;2.134,5.0104,0;1.134,5.0104,0;1.134,6.0104,0;-.366,4.5104,0;-1.366,4.5104,0;.134,5.0104,0;.134,6.0104,0;
Duplicates	ChEBI31820_m2_p7;ChEBI93147_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31820_m2_p7.sdf