CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6507_p0 (2863)

Formula C₂₂H₂₉NO₂

MW 339.48

InChIKey OWGJQNXIWMMDTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.0246

PSA 43.7

MR 106.179

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.20829

PM7_Total_Energy_ev -3870.39695

PM7_Electronic_Energy_ev -34259.43419

PM7_Dipole_Debye 2.2328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 353.79

PM7_COSMO_Volue_cubic_ang 457

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.0959963792713285

OPENEYE_Name (1~{R})-2-[(2~{R},6~{S})-6-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanol

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

Canonical_SMILES O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O

InChI 1/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3

InChI_3D 1S/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+

AuxInfo 1/0/N:18,1,2,3,4,5,6,13,7,8,9,10,14,15,19,20,11,12,16,17,21,22,23,24,25/E:(2,3)(4,5,6,7)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s16;s17;s11s19;s12s20;s16s17s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;/rC:-6.5384,.4913,0;6.5384,.4913,0;-6.201,1.4326,0;-5.8963,-.2754,0;5.8963,-.2754,0;6.201,1.4326,0;-5.2114,1.6091,0;-4.9067,-.0989,0;4.9067,-.0989,0;5.2114,1.6091,0;-4.5592,.8443,0;4.5592,.8443,0;;-.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;-3.5748,1.0198,0;3.5748,1.0198,0;0,2.0104,0;-3.7504,2.0043,0;3.3992,.0354,0;-7.0306,.4035,0;7.0306,.4035,0;-6.5237,1.8146,0;-6.0671,-.7453,0;6.0671,-.7453,0;6.5237,1.8146,0;-5.0427,2.0798,0;-4.5857,-.4822,0;4.5857,-.4822,0;5.0427,2.0798,0;.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;-2.5025,.7032,0;-2.6781,1.6877,0;2.6781,1.6877,0;2.5025,.7032,0;-3.487,.5276,0;3.6626,1.5121,0;-3.368,2.3265,0;2.929,-.1347,0;

Duplicates ChEBI6507_p0;ChEBI91776_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p0.sdf

Formula	C₂₂H₂₉NO₂
MW	339.48
InChIKey	OWGJQNXIWMMDTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.0246
PSA	43.7
MR	106.179
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.20829
PM7_Total_Energy_ev	-3870.39695
PM7_Electronic_Energy_ev	-34259.43419
PM7_Dipole_Debye	2.2328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	353.79
PM7_COSMO_Volue_cubic_ang	457
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.0959963792713285
OPENEYE_Name	(1~{R})-2-[(2~{R},6~{S})-6-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CC2CCCC(N2C)CC(c3ccccc3)O)O
Canonical_SMILES	O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O
InChI	1/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3
InChI_3D	1S/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+
AuxInfo	1/0/N:18,1,2,3,4,5,6,13,7,8,9,10,14,15,19,20,11,12,16,17,21,22,23,24,25/E:(2,3)(4,5,6,7)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s16;s17;s11s19;s12s20;s16s17s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;/rC:-6.5384,.4913,0;6.5384,.4913,0;-6.201,1.4326,0;-5.8963,-.2754,0;5.8963,-.2754,0;6.201,1.4326,0;-5.2114,1.6091,0;-4.9067,-.0989,0;4.9067,-.0989,0;5.2114,1.6091,0;-4.5592,.8443,0;4.5592,.8443,0;;-.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;-3.5748,1.0198,0;3.5748,1.0198,0;0,2.0104,0;-3.7504,2.0043,0;3.3992,.0354,0;-7.0306,.4035,0;7.0306,.4035,0;-6.5237,1.8146,0;-6.0671,-.7453,0;6.0671,-.7453,0;6.5237,1.8146,0;-5.0427,2.0798,0;-4.5857,-.4822,0;4.5857,-.4822,0;5.0427,2.0798,0;.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;-2.5025,.7032,0;-2.6781,1.6877,0;2.6781,1.6877,0;2.5025,.7032,0;-3.487,.5276,0;3.6626,1.5121,0;-3.368,2.3265,0;2.929,-.1347,0;
Duplicates	ChEBI6507_p0;ChEBI91776_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p0.sdf