CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11742_p0 (9447)

Formula C₃₂H₃₉NO₂

MW 469.67

InChIKey MJJALKDDGIKVBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.66

logP 7.1555

PSA 29.54

MR 149.119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.10307

PM7_Total_Energy_ev -5233.3934

PM7_Electronic_Energy_ev -51649.7754

PM7_Dipole_Debye 1.93595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 515.75

PM7_COSMO_Volue_cubic_ang 630.29

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 2.332908864068441

OPENEYE_Name 4-(4-benzhydryloxy-1-piperidyl)-1-(4-~{tert}-butylphenyl)butan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCC(=O)c4ccc(cc4)C(C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1

InChI 1/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3

InChI_3D 1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3

AuxInfo 1/0/N:25,26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,20,21,30,22,23,15,16,17,18,24,19,31,32,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(26,27)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;;s19;s28;s29;s16s17;s18s25s26s27;s22s23s30;d19;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;-1.7306,6.7579,0;-.8631,8.2604,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;-2.6012,7.2605,0;-1.7337,8.763,0;-.866,7.2604,0;2.8892,-3.45,0;.424,-3.2319,0;-2.6071,8.2656,0;0,6.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.9731,7.8996,0;-2.9731,9.6316,0;-4.3391,9.2656,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;1.7656,-2.1083,0;-3.4731,8.7656,0;0,2.0104,0;.866,7.2604,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;-1.7299,6.2579,0;-.4297,8.5098,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-3.0334,7.0092,0;-1.7322,9.263,0;-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;-3.5401,7.6496,0;-4.4061,8.1496,0;-4.2231,7.4666,0;-3.4061,9.8816,0;-2.5401,9.3816,0;-2.7231,10.0646,0;-4.5891,8.8326,0;-4.0891,9.6986,0;-4.7721,9.5156,0;-.5,5.7604,0;.5,5.7604,0;-.5,4.7604,0;.5,4.7604,0;-.5,3.7604,0;.5,3.7604,0;2.149,-1.7873,0;

Duplicates DB11742_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p0.sdf

Formula	C₃₂H₃₉NO₂
MW	469.67
InChIKey	MJJALKDDGIKVBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.66
logP	7.1555
PSA	29.54
MR	149.119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.10307
PM7_Total_Energy_ev	-5233.3934
PM7_Electronic_Energy_ev	-51649.7754
PM7_Dipole_Debye	1.93595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	515.75
PM7_COSMO_Volue_cubic_ang	630.29
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	2.332908864068441
OPENEYE_Name	4-(4-benzhydryloxy-1-piperidyl)-1-(4-~{tert}-butylphenyl)butan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCC(=O)c4ccc(cc4)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1
InChI	1/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
InChI_3D	1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
AuxInfo	1/0/N:25,26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,20,21,30,22,23,15,16,17,18,24,19,31,32,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(26,27)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;;s19;s28;s29;s16s17;s18s25s26s27;s22s23s30;d19;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;-1.7306,6.7579,0;-.8631,8.2604,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;-2.6012,7.2605,0;-1.7337,8.763,0;-.866,7.2604,0;2.8892,-3.45,0;.424,-3.2319,0;-2.6071,8.2656,0;0,6.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.9731,7.8996,0;-2.9731,9.6316,0;-4.3391,9.2656,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;1.7656,-2.1083,0;-3.4731,8.7656,0;0,2.0104,0;.866,7.2604,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;-1.7299,6.2579,0;-.4297,8.5098,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-3.0334,7.0092,0;-1.7322,9.263,0;-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;-3.5401,7.6496,0;-4.4061,8.1496,0;-4.2231,7.4666,0;-3.4061,9.8816,0;-2.5401,9.3816,0;-2.7231,10.0646,0;-4.5891,8.8326,0;-4.0891,9.6986,0;-4.7721,9.5156,0;-.5,5.7604,0;.5,5.7604,0;-.5,4.7604,0;.5,4.7604,0;-.5,3.7604,0;.5,3.7604,0;2.149,-1.7873,0;
Duplicates	DB11742_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p0.sdf