CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6508_p7 (2866)

Formula C₂₂H₂₆NO₂

MW 336.45

InChIKey IDEMKXUAULKYJV-OGFYNNPRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.5374

PSA 38.58

MR 105.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.97196

PM7_Total_Energy_ev -3823.35569

PM7_Electronic_Energy_ev -30605.34023

PM7_Dipole_Debye 7.01905

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.397

PM7_LUMO_Energy_ev -3.553

PM7_COSMO_Area_square_ang 378.19

PM7_COSMO_Volue_cubic_ang 437.65

PM7_Electron_Affinity_ev 3.553

PM7_Ionization_Energy_ev 12.397

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -7.975

PM7_Electronigativity_ev 7.975

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 7.191386815920398

OPENEYE_Name 2-[(2~{R},6~{S})-1-methyl-6-phenacyl-piperidin-1-ium-2-yl]-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CC2CCCC([NH+]2C)CC(=O)c3ccccc3

Canonical_SMILES O=C(c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)CC(=O)c1ccccc1

InChI 1/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/fC22H26NO2/h23H/q+1

InChI_3D 1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+

AuxInfo 1/1/N:20,1,2,3,4,5,6,15,7,8,9,10,16,17,21,22,11,12,18,19,13,14,23,24,25/E:(2,3)(4,5,6,7)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s15;s16;s17;;s13s18;s14s19;s18s19s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-5.5144,3.3221,0;4.7849,4.5942,0;-4.5304,3.5006,0;-5.8573,2.3827,0;4.4419,3.6549,0;4.1474,5.3647,0;-3.8827,2.7318,0;-5.2096,1.614,0;3.4513,3.4842,0;3.1567,5.194,0;-4.2191,1.7846,0;2.8037,4.2529,0;-3.5748,1.0198,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.5903,1.1954,0;1.4725,3.1448,0;0,2.0104,0;-3.9149,.0795,0;1.1784,4.8517,0;-5.8365,3.7045,0;5.2777,4.6791,0;-4.361,3.971,0;-6.3496,2.2957,0;4.7624,3.271,0;4.3209,5.8336,0;-3.3908,2.8211,0;-5.3811,1.1443,0;3.2798,3.0145,0;2.838,5.5792,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.9417,2.9719,0;1.0033,3.3177,0;.3221,2.3928,0;

Duplicates ChEBI6508_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p7.sdf

Formula	C₂₂H₂₆NO₂
MW	336.45
InChIKey	IDEMKXUAULKYJV-OGFYNNPRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.5374
PSA	38.58
MR	105.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.97196
PM7_Total_Energy_ev	-3823.35569
PM7_Electronic_Energy_ev	-30605.34023
PM7_Dipole_Debye	7.01905
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.397
PM7_LUMO_Energy_ev	-3.553
PM7_COSMO_Area_square_ang	378.19
PM7_COSMO_Volue_cubic_ang	437.65
PM7_Electron_Affinity_ev	3.553
PM7_Ionization_Energy_ev	12.397
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-7.975
PM7_Electronigativity_ev	7.975
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	7.191386815920398
OPENEYE_Name	2-[(2~{R},6~{S})-1-methyl-6-phenacyl-piperidin-1-ium-2-yl]-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CC2CCCC([NH+]2C)CC(=O)c3ccccc3
Canonical_SMILES	O=C(c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)CC(=O)c1ccccc1
InChI	1/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/fC22H26NO2/h23H/q+1
InChI_3D	1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+
AuxInfo	1/1/N:20,1,2,3,4,5,6,15,7,8,9,10,16,17,21,22,11,12,18,19,13,14,23,24,25/E:(2,3)(4,5,6,7)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s15;s16;s17;;s13s18;s14s19;s18s19s20;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:-5.5144,3.3221,0;4.7849,4.5942,0;-4.5304,3.5006,0;-5.8573,2.3827,0;4.4419,3.6549,0;4.1474,5.3647,0;-3.8827,2.7318,0;-5.2096,1.614,0;3.4513,3.4842,0;3.1567,5.194,0;-4.2191,1.7846,0;2.8037,4.2529,0;-3.5748,1.0198,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.5903,1.1954,0;1.4725,3.1448,0;0,2.0104,0;-3.9149,.0795,0;1.1784,4.8517,0;-5.8365,3.7045,0;5.2777,4.6791,0;-4.361,3.971,0;-6.3496,2.2957,0;4.7624,3.271,0;4.3209,5.8336,0;-3.3908,2.8211,0;-5.3811,1.1443,0;3.2798,3.0145,0;2.838,5.5792,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.6781,1.6877,0;-2.5025,.7032,0;1.9417,2.9719,0;1.0033,3.3177,0;.3221,2.3928,0;
Duplicates	ChEBI6508_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p7.sdf