CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07913_p0 (7418)

Formula C₁₁H₁₅NO

MW 177.25

InChIKey ZDTWNRLBYDWRII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.2358

PSA 43.09

MR 53.5434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.21088

PM7_Total_Energy_ev -2035.15435

PM7_Electronic_Energy_ev -11815.39981

PM7_Dipole_Debye 2.33214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 229.25

PM7_COSMO_Volue_cubic_ang 242.28

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 9.76

PM7_Global_Hardness_ev 4.88

PM7_Global_Softness_ev 0.20491803278688525

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.22

PM7_Electrophilicity_ev 2.1964036885245903

OPENEYE_Name (3~{S})-3-amino-5-phenyl-pentan-2-one

SMILES c1ccc(cc1)CCC(C(=O)C)N

Canonical_SMILES N[C@H](C(=O)C)CCc1ccccc1

InChI 1/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3

InChI_3D 1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,9,10,7,6,11,12,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7s10;s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,6.9434,0;-1.116,6.0774,0;-1.299,6.7604,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;1.25,4.5774,0;1.25,5.4434,0;

Duplicates DB07913_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p0.sdf

Formula	C₁₁H₁₅NO
MW	177.25
InChIKey	ZDTWNRLBYDWRII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.2358
PSA	43.09
MR	53.5434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.21088
PM7_Total_Energy_ev	-2035.15435
PM7_Electronic_Energy_ev	-11815.39981
PM7_Dipole_Debye	2.33214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	229.25
PM7_COSMO_Volue_cubic_ang	242.28
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	9.76
PM7_Global_Hardness_ev	4.88
PM7_Global_Softness_ev	0.20491803278688525
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.22
PM7_Electrophilicity_ev	2.1964036885245903
OPENEYE_Name	(3~{S})-3-amino-5-phenyl-pentan-2-one
SMILES	c1ccc(cc1)CCC(C(=O)C)N
Canonical_SMILES	N[C@H](C(=O)C)CCc1ccccc1
InChI	1/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3
InChI_3D	1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,9,10,7,6,11,12,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7s10;s11;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,6.9434,0;-1.116,6.0774,0;-1.299,6.7604,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;1.25,4.5774,0;1.25,5.4434,0;
Duplicates	DB07913_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p0.sdf