CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6508_p0 (2865)

Formula C₂₂H₂₅NO₂

MW 335.45

InChIKey IDEMKXUAULKYJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.3232

PSA 37.38

MR 104.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.74319

PM7_Total_Energy_ev -3816.10162

PM7_Electronic_Energy_ev -30150.12074

PM7_Dipole_Debye 5.4491

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 375.93

PM7_COSMO_Volue_cubic_ang 432.23

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.6614744353437576

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

SMILES c1ccc(cc1)C(=O)CC2CCCC(N2C)CC(=O)c3ccccc3

Canonical_SMILES CN1[C@H](CCC[C@H]1CC(=O)c1ccccc1)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

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/t19-,20+

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.5144,3.3221,0;4.5988,-1.811,0;-4.5304,3.5006,0;-5.8573,2.3827,0;3.6138,-1.6383,0;5.2454,-1.0481,0;-3.8827,2.7318,0;-5.2096,1.614,0;3.2719,-.693,0;4.9034,-.1028,0;-4.2191,1.7846,0;3.9149,.0795,0;-3.5748,1.0198,0;3.5748,1.0198,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2.5903,1.1954,0;2.5903,1.1954,0;0,2.0104,0;-3.9149,.0795,0;4.2191,1.7846,0;-5.8365,3.7045,0;4.7689,-2.2812,0;-4.361,3.971,0;-6.3496,2.2957,0;3.2922,-2.0212,0;5.7375,-1.1366,0;-3.3908,2.8211,0;-5.3811,1.1443,0;2.7794,-.6067,0;5.2267,.2786,0;.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;1.0404,1.9719,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.6781,1.6877,0;-2.5025,.7032,0;2.5025,.7032,0;2.6781,1.6877,0;

Duplicates ChEBI6508_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p0.sdf

Formula	C₂₂H₂₅NO₂
MW	335.45
InChIKey	IDEMKXUAULKYJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.3232
PSA	37.38
MR	104.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.74319
PM7_Total_Energy_ev	-3816.10162
PM7_Electronic_Energy_ev	-30150.12074
PM7_Dipole_Debye	5.4491
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	375.93
PM7_COSMO_Volue_cubic_ang	432.23
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.6614744353437576
OPENEYE_Name	2-[(2~{R},6~{S})-1-methyl-6-phenacyl-2-piperidyl]-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CC2CCCC(N2C)CC(=O)c3ccccc3
Canonical_SMILES	CN1[C@H](CCC[C@H]1CC(=O)c1ccccc1)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
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/t19-,20+
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.5144,3.3221,0;4.5988,-1.811,0;-4.5304,3.5006,0;-5.8573,2.3827,0;3.6138,-1.6383,0;5.2454,-1.0481,0;-3.8827,2.7318,0;-5.2096,1.614,0;3.2719,-.693,0;4.9034,-.1028,0;-4.2191,1.7846,0;3.9149,.0795,0;-3.5748,1.0198,0;3.5748,1.0198,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2.5903,1.1954,0;2.5903,1.1954,0;0,2.0104,0;-3.9149,.0795,0;4.2191,1.7846,0;-5.8365,3.7045,0;4.7689,-2.2812,0;-4.361,3.971,0;-6.3496,2.2957,0;3.2922,-2.0212,0;5.7375,-1.1366,0;-3.3908,2.8211,0;-5.3811,1.1443,0;2.7794,-.6067,0;5.2267,.2786,0;.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;1.0404,1.9719,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.6781,1.6877,0;-2.5025,.7032,0;2.5025,.7032,0;2.6781,1.6877,0;
Duplicates	ChEBI6508_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6508_p0.sdf