CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09179_p0 (8815)

Formula C₂₄H₃₂N₂O₂

MW 380.53

InChIKey GARXJOUQUSNOGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.0912

PSA 32.78

MR 119.226

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.57197

PM7_Total_Energy_ev -4342.35652

PM7_Electronic_Energy_ev -39251.04279

PM7_Dipole_Debye 1.9705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 419.8

PM7_COSMO_Volue_cubic_ang 498.74

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.170757397988672

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

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

Canonical_SMILES COCC1(CCN(CC1)CCc1ccccc1)N(c1ccccc1)C(=O)CC

InChI 1/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3

InChI_3D 1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3

AuxInfo 1/0/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,24,16,17,23,11,12,13,18,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s18;s21;s16s17s24;s12s13s18;d13;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;-4.8275,-.6923,0;.8675,6.5233,0;-.8675,6.5233,0;-4.1876,.0763,0;-4.4873,-1.6326,0;.8675,5.5181,0;-.8675,5.5181,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;0,5.0104,0;-2.8473,-1.0394,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;0,4.0104,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;0,7.5208,0;-5.32,-.6059,0;1.3001,6.7739,0;-1.3002,6.7739,0;-4.3598,.5457,0;-4.8088,-2.0155,0;1.3012,5.2694,0;-1.3012,5.2694,0;-2.8777,.287,0;-3.3271,-2.2764,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;.5,4.0104,0;-.5,4.0104,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09179_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p0.sdf

Formula	C₂₄H₃₂N₂O₂
MW	380.53
InChIKey	GARXJOUQUSNOGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.0912
PSA	32.78
MR	119.226
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.57197
PM7_Total_Energy_ev	-4342.35652
PM7_Electronic_Energy_ev	-39251.04279
PM7_Dipole_Debye	1.9705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	419.8
PM7_COSMO_Volue_cubic_ang	498.74
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.170757397988672
OPENEYE_Name	~{N}-[4-(methoxymethyl)-1-(2-phenylethyl)-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)(COC)N(c3ccccc3)C(=O)CC
Canonical_SMILES	COCC1(CCN(CC1)CCc1ccccc1)N(c1ccccc1)C(=O)CC
InChI	1/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3
InChI_3D	1S/C24H32N2O2/c1-3-23(27)26(22-12-8-5-9-13-22)24(20-28-2)15-18-25(19-16-24)17-14-21-10-6-4-7-11-21/h4-13H,3,14-20H2,1-2H3
AuxInfo	1/0/N:19,20,22,1,2,3,4,5,6,7,8,9,10,21,14,15,24,16,17,23,11,12,13,18,25,26,27,28/E:(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s11;s13s19;s18;s21;s16s17s24;s12s13s18;d13;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;-4.8275,-.6923,0;.8675,6.5233,0;-.8675,6.5233,0;-4.1876,.0763,0;-4.4873,-1.6326,0;.8675,5.5181,0;-.8675,5.5181,0;-3.1975,-.0973,0;-3.4972,-1.8062,0;0,5.0104,0;-2.8473,-1.0394,0;-.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;2.4077,-2.875,0;0,4.0104,0;-1.4227,-3.0477,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;.2043,-2.4537,0;1.7656,-2.1083,0;0,7.5208,0;-5.32,-.6059,0;1.3001,6.7739,0;-1.3002,6.7739,0;-4.3598,.5457,0;-4.8088,-2.0155,0;1.3012,5.2694,0;-1.3012,5.2694,0;-2.8777,.287,0;-3.3271,-2.2764,0;-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;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;.5,4.0104,0;-.5,4.0104,0;-1.0394,-3.3687,0;-1.806,-2.7267,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09179_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09179_p0.sdf