CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09178_s0_p0 (8813)

Formula C₂₄H₃₂N₂O

MW 364.53

InChIKey ODPKHHGQKIYCTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.7091

PSA 23.55

MR 118.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.02402

PM7_Total_Energy_ev -4047.59749

PM7_Electronic_Energy_ev -36448.00624

PM7_Dipole_Debye 1.59341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 409.34

PM7_COSMO_Volue_cubic_ang 488.18

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.2795

PM7_Electronigativity_ev 4.2795

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.1737828189910977

OPENEYE_Name ~{N}-[(1~{R},2~{S},4~{R},5~{S})-2,5-dimethyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CCN2CC(C(CC2C)N(c3ccccc3)C(=O)CC)C

Canonical_SMILES CCC(=O)N([C@@H]1C[C@H](C)N(C[C@@H]1C)CCc1ccccc1)c1ccccc1

InChI 1/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3

InChI_3D 1S/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3/t19-,20-,23+/m0/s1

AuxInfo 1/0/N:21,19,20,23,1,2,3,4,5,6,7,8,9,10,22,24,14,15,16,18,11,12,17,13,25,26,27/E:(7,8)(9,10)(11,12)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14s16;s14;s16;s18;;s11;s13s21;s22;s15s18s24;s12s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/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,.4975,0;;-.8675,1.5027,0;2.5912,.7997,0;-2.5903,1.1954,0;2.9111,-2.1273,0;0,4.0104,0;2.2691,-1.3606,0;0,3.0104,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;0,7.5208,0;-.819,-4.7687,0;1.3002,6.7739,0;-1.3001,6.7739,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;.5,4.0104,0;-.5,4.0104,0;1.8857,-1.6817,0;2.6524,-1.0396,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09178_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p0.sdf

Formula	C₂₄H₃₂N₂O
MW	364.53
InChIKey	ODPKHHGQKIYCTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.7091
PSA	23.55
MR	118.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.02402
PM7_Total_Energy_ev	-4047.59749
PM7_Electronic_Energy_ev	-36448.00624
PM7_Dipole_Debye	1.59341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	409.34
PM7_COSMO_Volue_cubic_ang	488.18
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.2795
PM7_Electronigativity_ev	4.2795
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.1737828189910977
OPENEYE_Name	~{N}-[(1~{R},2~{S},4~{R},5~{S})-2,5-dimethyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CCN2CC(C(CC2C)N(c3ccccc3)C(=O)CC)C
Canonical_SMILES	CCC(=O)N([C@@H]1C[C@H](C)N(C[C@@H]1C)CCc1ccccc1)c1ccccc1
InChI	1/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3
InChI_3D	1S/C24H32N2O/c1-4-24(27)26(22-13-9-6-10-14-22)23-17-20(3)25(18-19(23)2)16-15-21-11-7-5-8-12-21/h5-14,19-20,23H,4,15-18H2,1-3H3/t19-,20-,23+/m0/s1
AuxInfo	1/0/N:21,19,20,23,1,2,3,4,5,6,7,8,9,10,22,24,14,15,16,18,11,12,17,13,25,26,27/E:(7,8)(9,10)(11,12)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14s16;s14;s16;s18;;s11;s13s21;s22;s15s18s24;s12s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/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,.4975,0;;-.8675,1.5027,0;2.5912,.7997,0;-2.5903,1.1954,0;2.9111,-2.1273,0;0,4.0104,0;2.2691,-1.3606,0;0,3.0104,0;0,2.0104,0;.642,-.7667,0;1.97,.3454,0;0,7.5208,0;-.819,-4.7687,0;1.3002,6.7739,0;-1.3001,6.7739,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;2.5278,-2.4483,0;3.2944,-1.8063,0;3.2321,-2.5106,0;.5,4.0104,0;-.5,4.0104,0;1.8857,-1.6817,0;2.6524,-1.0396,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09178_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09178_s0_p0.sdf