CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08992_s0_p7 (8625)

Formula C₁₇H₂₆NO

MW 260.4

InChIKey SQUNAWUMZGQQJD-ZWBRFBSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.7058

PSA 21.51

MR 85.7182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.10987

PM7_Total_Energy_ev -2914.91724

PM7_Electronic_Energy_ev -21818.81908

PM7_Dipole_Debye 12.61755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.114

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 318.56

PM7_COSMO_Volue_cubic_ang 355.29

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 12.114

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -7.867

PM7_Electronigativity_ev 7.867

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 7.286283141040735

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

SMILES c1cc(ccc1C(=O)C(C)C[NH+]2CCCCC2)CC

Canonical_SMILES CCc1ccc(cc1)C(=O)[C@H](C[NH+]1CCCCC1)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/p+1/fC17H26NO/h18H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.4159,6.3844,0;-2.124,6.0797,0;-.5924,7.374,0;-2.3005,7.0693,0;-1.1826,5.7423,0;-1.5356,7.7215,0;-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8868,9.6904,0;-2.5366,3.4692,0;-1.7112,8.7059,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.0667,4.4177,0;.054,6.2136,0;-2.5059,5.757,0;-.2091,7.695,0;-2.7712,7.238,0;.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;-1.3945,9.7782,0;-2.379,9.6026,0;-1.9746,10.1826,0;-2.2144,3.0869,0;-2.8587,3.8516,0;-2.919,3.1471,0;-1.219,8.7937,0;-2.2034,8.6181,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.094,4.4959,0;.3221,2.3928,0;

Duplicates DB08992_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p7.sdf

Formula	C₁₇H₂₆NO
MW	260.4
InChIKey	SQUNAWUMZGQQJD-ZWBRFBSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.7058
PSA	21.51
MR	85.7182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.10987
PM7_Total_Energy_ev	-2914.91724
PM7_Electronic_Energy_ev	-21818.81908
PM7_Dipole_Debye	12.61755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.114
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	318.56
PM7_COSMO_Volue_cubic_ang	355.29
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	12.114
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-7.867
PM7_Electronigativity_ev	7.867
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	7.286283141040735
OPENEYE_Name	(2~{S})-1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ium-1-yl-propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)C[NH+]2CCCCC2)CC
Canonical_SMILES	CCc1ccc(cc1)C(=O)[C@H](C[NH+]1CCCCC1)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/p+1/fC17H26NO/h18H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.4159,6.3844,0;-2.124,6.0797,0;-.5924,7.374,0;-2.3005,7.0693,0;-1.1826,5.7423,0;-1.5356,7.7215,0;-1.007,4.7578,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8868,9.6904,0;-2.5366,3.4692,0;-1.7112,8.7059,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-.0667,4.4177,0;.054,6.2136,0;-2.5059,5.757,0;-.2091,7.695,0;-2.7712,7.238,0;.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;-1.3945,9.7782,0;-2.379,9.6026,0;-1.9746,10.1826,0;-2.2144,3.0869,0;-2.8587,3.8516,0;-2.919,3.1471,0;-1.219,8.7937,0;-2.2034,8.6181,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.094,4.4959,0;.3221,2.3928,0;
Duplicates	DB08992_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08992_s0_p7.sdf