CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00813_p0 (920)

Formula C₂₂H₂₈N₂O

MW 336.48

InChIKey PJMPHNIQZUBGLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.22

logP 4.0746

PSA 23.55

MR 108.489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.8782

PM7_Total_Energy_ev -3747.80154

PM7_Electronic_Energy_ev -31065.44999

PM7_Dipole_Debye 4.45774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 387.35

PM7_COSMO_Volue_cubic_ang 443.74

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.2508401571546734

OPENEYE_Name ~{N}-phenyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)CC

Canonical_SMILES CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1

InChI 1/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

InChI_3D 1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

AuxInfo 1/0/N:19,21,1,2,3,4,5,6,7,8,9,10,20,14,15,22,16,17,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13s19;s20;s16s17s22;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB00813_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p0.sdf

Formula	C₂₂H₂₈N₂O
MW	336.48
InChIKey	PJMPHNIQZUBGLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.22
logP	4.0746
PSA	23.55
MR	108.489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.8782
PM7_Total_Energy_ev	-3747.80154
PM7_Electronic_Energy_ev	-31065.44999
PM7_Dipole_Debye	4.45774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	387.35
PM7_COSMO_Volue_cubic_ang	443.74
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.2508401571546734
OPENEYE_Name	~{N}-phenyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1
InChI	1/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChI_3D	1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
AuxInfo	1/0/N:19,21,1,2,3,4,5,6,7,8,9,10,20,14,15,22,16,17,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s13s19;s20;s16s17s22;s12s13s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB00813_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00813_p0.sdf