CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01557_s0_p0 (1775)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey NGTVDHYUFBKWID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 4.75

logP 4.4631

PSA 23.55

MR 113.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.24368

PM7_Total_Energy_ev -3897.81528

PM7_Electronic_Energy_ev -33705.21526

PM7_Dipole_Debye 4.13693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 397.11

PM7_COSMO_Volue_cubic_ang 466.74

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.210905424867979

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

SMILES c1ccc(cc1)CC(C)N2CCC(CC2)N(c3ccccc3)C(=O)CC

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)[C@@H](Cc1ccccc1)C

InChI 1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

InChI_3D 1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:19,20,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,23,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s20s21;s16s17s23;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;s20;s21;s21;s22;s22;s23;/rC:0,7.7708,0;-.166,-4.874,0;-.8675,7.2733,0;.8675,7.2733,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.8675,6.2681,0;.8675,6.2681,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.7604,0;.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;-1,3.7604,0;0,4.7604,0;2.7506,-1.9356,0;0,3.7604,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,8.2708,0;-.3374,-5.3437,0;-1.3001,7.5239,0;1.3001,7.5239,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.3012,6.0194,0;1.3012,6.0194,0;-.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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.7604,0;

Duplicates DB01557_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p0.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	NGTVDHYUFBKWID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	4.75
logP	4.4631
PSA	23.55
MR	113.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.24368
PM7_Total_Energy_ev	-3897.81528
PM7_Electronic_Energy_ev	-33705.21526
PM7_Dipole_Debye	4.13693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	397.11
PM7_COSMO_Volue_cubic_ang	466.74
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.210905424867979
OPENEYE_Name	~{N}-[1-[(1~{R})-1-methyl-2-phenyl-ethyl]-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C)N2CCC(CC2)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)[C@@H](Cc1ccccc1)C
InChI	1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
InChI_3D	1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:19,20,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,23,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s20s21;s16s17s23;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;s20;s21;s21;s22;s22;s23;/rC:0,7.7708,0;-.166,-4.874,0;-.8675,7.2733,0;.8675,7.2733,0;-.8103,-4.1092,0;.8195,-4.7042,0;-.8675,6.2681,0;.8675,6.2681,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.7604,0;.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;-1,3.7604,0;0,4.7604,0;2.7506,-1.9356,0;0,3.7604,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;0,8.2708,0;-.3374,-5.3437,0;-1.3001,7.5239,0;1.3001,7.5239,0;-1.3026,-4.1963,0;1.14,-5.088,0;-1.3012,6.0194,0;1.3012,6.0194,0;-.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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;-.5,4.7604,0;.5,4.7604,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.7604,0;
Duplicates	DB01557_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01557_s0_p0.sdf