CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191147_p7 (105009)

Formula C₁₄H₂₂NO₂

MW 236.33

InChIKey PTFWBRJIWLYMTF-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 2

Chiral_Centers 2

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 3.1

logP 1.3377

PSA 42.91

MR 70.4014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.41227

PM7_Total_Energy_ev -2787.20813

PM7_Electronic_Energy_ev -19442.25263

PM7_Dipole_Debye 2.59526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.145

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 289.68

PM7_COSMO_Volue_cubic_ang 320.5

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 13.145

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -8.5865

PM7_Electronigativity_ev 8.5865

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 8.086868734232752

OPENEYE_Name benzyl-[(1~{S},2~{S})-1-methoxycarbonyl-2-methyl-butyl]ammonium

SMILES c1ccc(cc1)C[NH2+]C(C(=O)OC)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)OC)[NH2+]Cc1ccccc1)C

InChI 1/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/p+1/fC14H22NO2/h15H/q+1

InChI_3D 1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/p+1/t11-,13-/m0/s1

AuxInfo 1/1/N:8,9,10,12,1,2,3,4,5,11,14,6,13,7,15,16,17/E:(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s7;s9s12s13;s11s13;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,5.0104,0;1,7.0104,0;-1,6.0104,0;2.5,4.1444,0;0,3.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;1.5,5.8764,0;1.5,4.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,7.5104,0;1,6.5104,0;1.5,7.0104,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;2.5,3.6444,0;2.5,4.6444,0;3,4.1444,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0104,0;0,7.5104,0;-.5,5.0104,0;.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates ChEBI191147_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p7.sdf

Formula	C₁₄H₂₂NO₂
MW	236.33
InChIKey	PTFWBRJIWLYMTF-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	2
Chiral_Centers	2
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	3.1
logP	1.3377
PSA	42.91
MR	70.4014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.41227
PM7_Total_Energy_ev	-2787.20813
PM7_Electronic_Energy_ev	-19442.25263
PM7_Dipole_Debye	2.59526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.145
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	289.68
PM7_COSMO_Volue_cubic_ang	320.5
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	13.145
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-8.5865
PM7_Electronigativity_ev	8.5865
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	8.086868734232752
OPENEYE_Name	benzyl-[(1~{S},2~{S})-1-methoxycarbonyl-2-methyl-butyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]C(C(=O)OC)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)OC)[NH2+]Cc1ccccc1)C
InChI	1/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/p+1/fC14H22NO2/h15H/q+1
InChI_3D	1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/p+1/t11-,13-/m0/s1
AuxInfo	1/1/N:8,9,10,12,1,2,3,4,5,11,14,6,13,7,15,16,17/E:(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s7;s9s12s13;s11s13;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,5.0104,0;1,7.0104,0;-1,6.0104,0;2.5,4.1444,0;0,3.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,4.0104,0;1.5,5.8764,0;1.5,4.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,7.5104,0;1,6.5104,0;1.5,7.0104,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;2.5,3.6444,0;2.5,4.6444,0;3,4.1444,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0104,0;0,7.5104,0;-.5,5.0104,0;.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	ChEBI191147_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p7.sdf