CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08992_s0_p0 (8624)

Formula C₁₇H₂₅NO

MW 259.39

InChIKey SQUNAWUMZGQQJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.4916

PSA 20.31

MR 84.7555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.60104

PM7_Total_Energy_ev -2907.33557

PM7_Electronic_Energy_ev -21715.81505

PM7_Dipole_Debye 4.34601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 316.01

PM7_COSMO_Volue_cubic_ang 355.94

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.5344463894967175

OPENEYE_Name (2~{S})-1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one

SMILES c1cc(ccc1C(=O)C(C)CN2CCCCC2)CC

Canonical_SMILES CCc1ccc(cc1)C(=O)[C@H](CN1CCCCC1)C

InChI 1/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3

InChI_3D 1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:13,14,15,8,9,10,3,4,1,2,11,12,16,17,6,5,7,18,19/E:(5,6)(7,8)(9,10)(11,12)/rA:44cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s6s13;;s7s14s16;s11s12s16;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-2.5,4.8735,0;-.9975,5.741,0;-3.0026,5.7441,0;-1.5001,6.6116,0;-1.5,4.8764,0;-2.5052,6.6175,0;-1,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5052,8.3495,0;1,4.0104,0;-3.0052,7.4835,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-1.5,3.1444,0;-2.7494,4.4401,0;-.4975,5.7403,0;-3.5026,5.7426,0;-1.2488,7.0438,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9382,8.0995,0;-3.0722,8.5995,0;-3.7552,8.7825,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-3.4382,7.2335,0;-2.5722,7.7335,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;

Duplicates DB08992_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p0.sdf

Formula	C₁₇H₂₅NO
MW	259.39
InChIKey	SQUNAWUMZGQQJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.4916
PSA	20.31
MR	84.7555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.60104
PM7_Total_Energy_ev	-2907.33557
PM7_Electronic_Energy_ev	-21715.81505
PM7_Dipole_Debye	4.34601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	316.01
PM7_COSMO_Volue_cubic_ang	355.94
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.5344463894967175
OPENEYE_Name	(2~{S})-1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)CN2CCCCC2)CC
Canonical_SMILES	CCc1ccc(cc1)C(=O)[C@H](CN1CCCCC1)C
InChI	1/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChI_3D	1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:13,14,15,8,9,10,3,4,1,2,11,12,16,17,6,5,7,18,19/E:(5,6)(7,8)(9,10)(11,12)/rA:44cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s6s13;;s7s14s16;s11s12s16;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-2.5,4.8735,0;-.9975,5.741,0;-3.0026,5.7441,0;-1.5001,6.6116,0;-1.5,4.8764,0;-2.5052,6.6175,0;-1,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5052,8.3495,0;1,4.0104,0;-3.0052,7.4835,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-1.5,3.1444,0;-2.7494,4.4401,0;-.4975,5.7403,0;-3.5026,5.7426,0;-1.2488,7.0438,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9382,8.0995,0;-3.0722,8.5995,0;-3.7552,8.7825,0;1,4.5104,0;1,3.5104,0;1.5,4.0104,0;-3.4382,7.2335,0;-2.5722,7.7335,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;
Duplicates	DB08992_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p0.sdf