CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15988_p0 (12705)

Formula C₁₅H₂₁NO₃

MW 263.34

InChIKey SDERVCYTJVOPPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.6389

PSA 55.4

MR 74.1507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.09746

PM7_Total_Energy_ev -3198.26741

PM7_Electronic_Energy_ev -22249.75671

PM7_Dipole_Debye 2.50327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 312.5

PM7_COSMO_Volue_cubic_ang 342.81

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.2515090301003347

OPENEYE_Name [(1~{R},2~{S})-2-(methylamino)-1-phenyl-propyl] 4-oxopentanoate

SMILES c1ccc(cc1)C(C(C)NC)OC(=O)CCC(=O)C

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

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/t12-,15-/m0/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5,3.1444,0;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;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;3.5,4.3764,0;3.5,3.3764,0;2.5,4.3764,0;2.5,3.3764,0;-.5,3.0104,0;.5,4.0104,0;-1.25,4.4434,0;

Duplicates DB15988_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p0.sdf

Formula	C₁₅H₂₁NO₃
MW	263.34
InChIKey	SDERVCYTJVOPPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.6389
PSA	55.4
MR	74.1507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.09746
PM7_Total_Energy_ev	-3198.26741
PM7_Electronic_Energy_ev	-22249.75671
PM7_Dipole_Debye	2.50327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	312.5
PM7_COSMO_Volue_cubic_ang	342.81
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.2515090301003347
OPENEYE_Name	[(1~{R},2~{S})-2-(methylamino)-1-phenyl-propyl] 4-oxopentanoate
SMILES	c1ccc(cc1)C(C(C)NC)OC(=O)CCC(=O)C
Canonical_SMILES	CN[C@H]([C@@H](c1ccccc1)OC(=O)CCC(=O)C)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
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/t12-,15-/m0/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.5,3.1444,0;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;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;3.5,4.3764,0;3.5,3.3764,0;2.5,4.3764,0;2.5,3.3764,0;-.5,3.0104,0;.5,4.0104,0;-1.25,4.4434,0;
Duplicates	DB15988_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15988_p0.sdf