CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15988_p7 (12706)

Formula C₁₅H₂₂NO₃

MW 264.34

InChIKey SDERVCYTJVOPPI-JKQLOBLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.2218

PSA 59.98

MR 75.4084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.60907

PM7_Total_Energy_ev -3205.66724

PM7_Electronic_Energy_ev -22734.40461

PM7_Dipole_Debye 11.21588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.613

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 312.52

PM7_COSMO_Volue_cubic_ang 345.09

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 12.613

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -8.0175

PM7_Electronigativity_ev 8.0175

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 6.99383160156675

OPENEYE_Name methyl-[(1~{S},2~{R})-1-methyl-2-(4-oxopentanoyloxy)-2-phenyl-ethyl]ammonium

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

Canonical_SMILES C[C@@H]([C@@H](c1ccccc1)OC(=O)CCC(=O)C)[NH2+]C

InChI 1/C15H21NO3/c1-11(17)9-10-14(18)19-15(12(2)16-3)13-7-5-4-6-8-13/h4-8,12,15-16H,9-10H2,1-3H3/p+1/fC15H22NO3/h16H/q+1

InChI_3D 1S/C15H21NO3/c1-11(17)9-10-14(18)19-15(12(2)16-3)13-7-5-4-6-8-13/h4-8,12,15-16H,9-10H2,1-3H3/p+1/t12-,15-/m0/s1

AuxInfo 1/1/N:9,10,11,1,2,3,4,5,12,13,7,15,6,8,14,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s7;s8s12;s6;s10s14;s11s15;d7;d8;s8s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5,3.8764,0;1.5,3.8764,0;5,4.7425,0;0,5.0104,0;-2,4.0104,0;3.5,3.8764,0;2.5,3.8764,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;5,3.0104,0;1,4.7425,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.433,4.4925,0;4.567,4.9925,0;5.25,5.1755,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;3.5,3.3764,0;3.5,4.3764,0;2.5,4.3764,0;2.5,3.3764,0;-.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;

Duplicates DB15988_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p7.sdf

Formula	C₁₅H₂₂NO₃
MW	264.34
InChIKey	SDERVCYTJVOPPI-JKQLOBLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.2218
PSA	59.98
MR	75.4084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.60907
PM7_Total_Energy_ev	-3205.66724
PM7_Electronic_Energy_ev	-22734.40461
PM7_Dipole_Debye	11.21588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.613
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	312.52
PM7_COSMO_Volue_cubic_ang	345.09
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	12.613
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-8.0175
PM7_Electronigativity_ev	8.0175
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	6.99383160156675
OPENEYE_Name	methyl-[(1~{S},2~{R})-1-methyl-2-(4-oxopentanoyloxy)-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(C)[NH2+]C)OC(=O)CCC(=O)C
Canonical_SMILES	C[C@@H]([C@@H](c1ccccc1)OC(=O)CCC(=O)C)[NH2+]C
InChI	1/C15H21NO3/c1-11(17)9-10-14(18)19-15(12(2)16-3)13-7-5-4-6-8-13/h4-8,12,15-16H,9-10H2,1-3H3/p+1/fC15H22NO3/h16H/q+1
InChI_3D	1S/C15H21NO3/c1-11(17)9-10-14(18)19-15(12(2)16-3)13-7-5-4-6-8-13/h4-8,12,15-16H,9-10H2,1-3H3/p+1/t12-,15-/m0/s1
AuxInfo	1/1/N:9,10,11,1,2,3,4,5,12,13,7,15,6,8,14,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s7;s8s12;s6;s10s14;s11s15;d7;d8;s8s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5,3.8764,0;1.5,3.8764,0;5,4.7425,0;0,5.0104,0;-2,4.0104,0;3.5,3.8764,0;2.5,3.8764,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;5,3.0104,0;1,4.7425,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.433,4.4925,0;4.567,4.9925,0;5.25,5.1755,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;3.5,3.3764,0;3.5,4.3764,0;2.5,4.3764,0;2.5,3.3764,0;-.5,3.0104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;
Duplicates	DB15988_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p7.sdf