CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194294_s0_p0 (107562)

Formula C₂₃H₃₀N₂O₂

MW 366.5

InChIKey FRPRNNRJTCONEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.8115

PSA 43.78

MR 114.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.16606

PM7_Total_Energy_ev -4192.4589

PM7_Electronic_Energy_ev -36440.30883

PM7_Dipole_Debye 6.95484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 405.22

PM7_COSMO_Volue_cubic_ang 475.25

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.3054871177462077

OPENEYE_Name ~{N}-[(1~{R},3~{R},4~{R})-1-[(2~{R})-2-hydroxy-2-phenyl-ethyl]-3-methyl-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)C(CN2CCC(C(C2)C)N(c3ccccc3)C(=O)CC)O

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

InChI 1/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3

InChI_3D 1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m1/s1

AuxInfo 1/0/N:20,19,21,1,2,3,4,5,6,7,8,9,10,14,15,16,22,17,11,12,18,23,13,24,25,27,26/E:(6,7)(8,9)(10,11)(12,13)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s13s20;;s11s22;s15s16s22;s12s13s18;d13;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;/rC:0,7.0208,0;-.6475,-4.299,0;.8675,6.5233,0;-.8675,6.5233,0;-1.2918,-3.5342,0;.338,-4.1292,0;.8675,5.5181,0;-.8675,5.5181,0;-.9471,-2.59,0;.6827,-3.185,0;0,5.0104,0;.0419,-2.4105,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;2.2691,-1.3606,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;1,4.0104,0;0,7.5208,0;-.819,-4.7687,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.7842,-3.6213,0;.6585,-4.513,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;1.8857,-1.6817,0;2.6524,-1.0396,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;

Duplicates ChEBI194294_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p0.sdf

Formula	C₂₃H₃₀N₂O₂
MW	366.5
InChIKey	FRPRNNRJTCONEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.8115
PSA	43.78
MR	114.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.16606
PM7_Total_Energy_ev	-4192.4589
PM7_Electronic_Energy_ev	-36440.30883
PM7_Dipole_Debye	6.95484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	405.22
PM7_COSMO_Volue_cubic_ang	475.25
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.3054871177462077
OPENEYE_Name	~{N}-[(1~{R},3~{R},4~{R})-1-[(2~{R})-2-hydroxy-2-phenyl-ethyl]-3-methyl-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)C(CN2CCC(C(C2)C)N(c3ccccc3)C(=O)CC)O
Canonical_SMILES	CCC(=O)N([C@@H]1CCN(C[C@H]1C)C[C@@H](c1ccccc1)O)c1ccccc1
InChI	1/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
InChI_3D	1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m1/s1
AuxInfo	1/0/N:20,19,21,1,2,3,4,5,6,7,8,9,10,14,15,16,22,17,11,12,18,23,13,24,25,27,26/E:(6,7)(8,9)(10,11)(12,13)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s13s20;;s11s22;s15s16s22;s12s13s18;d13;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;/rC:0,7.0208,0;-.6475,-4.299,0;.8675,6.5233,0;-.8675,6.5233,0;-1.2918,-3.5342,0;.338,-4.1292,0;.8675,5.5181,0;-.8675,5.5181,0;-.9471,-2.59,0;.6827,-3.185,0;0,5.0104,0;.0419,-2.4105,0;1.627,-.594,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.5912,.7997,0;2.9111,-2.1273,0;2.2691,-1.3606,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;1,4.0104,0;0,7.5208,0;-.819,-4.7687,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.7842,-3.6213,0;.6585,-4.513,0;1.3012,5.2694,0;-1.3012,5.2694,0;-1.2692,-2.2076,0;1.1755,-3.1001,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;1.8857,-1.6817,0;2.6524,-1.0396,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;
Duplicates	ChEBI194294_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194294_s0_p0.sdf