CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01571_s0_p0 (1795)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey MLQRZXNZHAOCHQ-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 2

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 4.47

logP 4.3206

PSA 23.55

MR 113.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.60033

PM7_Total_Energy_ev -3897.78386

PM7_Electronic_Energy_ev -33708.27723

PM7_Dipole_Debye 4.46622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 399.38

PM7_COSMO_Volue_cubic_ang 467.4

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.2357007241257505

OPENEYE_Name ~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)CCN2CCC(C(C2)C)N(c3ccccc3)C(=O)CC

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

InChI 1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/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)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m0/s1

AuxInfo 1/0/N:20,19,22,1,2,3,4,5,6,7,8,9,10,21,14,23,15,16,17,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s11;s13s20;s21;s15s16s23;s12s13s18;d13;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;s23;/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;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;1.3001,6.7739,0;-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;.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 DB01571_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p0.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	MLQRZXNZHAOCHQ-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	2
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	4.47
logP	4.3206
PSA	23.55
MR	113.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.60033
PM7_Total_Energy_ev	-3897.78386
PM7_Electronic_Energy_ev	-33708.27723
PM7_Dipole_Debye	4.46622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	399.38
PM7_COSMO_Volue_cubic_ang	467.4
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.2357007241257505
OPENEYE_Name	~{N}-[(1~{S},3~{S},4~{S})-3-methyl-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CCN2CCC(C(C2)C)N(c3ccccc3)C(=O)CC
Canonical_SMILES	CCC(=O)N([C@H]1CCN(C[C@@H]1C)CCc1ccccc1)c1ccccc1
InChI	1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/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)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m0/s1
AuxInfo	1/0/N:20,19,22,1,2,3,4,5,6,7,8,9,10,21,14,23,15,16,17,11,12,18,13,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14s17;s17;;s11;s13s20;s21;s15s16s23;s12s13s18;d13;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;s23;/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;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;1.3001,6.7739,0;-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;.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	DB01571_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01571_s0_p0.sdf