CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184055_p0 (98790)

Formula C₃₂H₃₉NO₃

MW 485.67

InChIKey UDZUMQUGNZBRMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.26

logP 6.1279

PSA 49.77

MR 150.28

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.2858

PM7_Total_Energy_ev -5528.40131

PM7_Electronic_Energy_ev -58703.3382

PM7_Dipole_Debye 4.33415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 472.5

PM7_COSMO_Volue_cubic_ang 647.54

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.1991622321638804

OPENEYE_Name 4-(4-benzhydryloxy-1-piperidyl)-1-[4-(2-hydroxy-1,1-dimethyl-ethyl)phenyl]butan-1-one

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

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

InChI 1/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3

InChI_3D 1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,28,9,10,11,12,27,7,8,13,14,20,21,29,22,23,30,15,16,17,18,24,19,31,32,33,35,34,36/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;s19;s27;s28;;s16s17;s18s25s26s30;s22s23s29;d19;s30;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;s28;s28;s29;s29;s30;s30;s31;s35;/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;0,5.7604,0;0,4.7604,0;0,3.7604,0;-4.3391,9.2656,0;1.7656,-2.1083,0;-3.4731,8.7656,0;0,2.0104,0;.866,7.2604,0;-5.2052,9.7656,0;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;-.5,5.7604,0;.5,5.7604,0;-.5,4.7604,0;.5,4.7604,0;-.5,3.7604,0;.5,3.7604,0;-4.5891,8.8326,0;-4.0891,9.6986,0;2.149,-1.7873,0;-5.6382,9.5156,0;

Duplicates ChEBI184055_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p0.sdf

Formula	C₃₂H₃₉NO₃
MW	485.67
InChIKey	UDZUMQUGNZBRMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.26
logP	6.1279
PSA	49.77
MR	150.28
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.2858
PM7_Total_Energy_ev	-5528.40131
PM7_Electronic_Energy_ev	-58703.3382
PM7_Dipole_Debye	4.33415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	472.5
PM7_COSMO_Volue_cubic_ang	647.54
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.1991622321638804
OPENEYE_Name	4-(4-benzhydryloxy-1-piperidyl)-1-[4-(2-hydroxy-1,1-dimethyl-ethyl)phenyl]butan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCC(=O)c4ccc(cc4)C(C)(C)CO
Canonical_SMILES	OCC(c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1)(C)C
InChI	1/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3
InChI_3D	1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,28,9,10,11,12,27,7,8,13,14,20,21,29,22,23,30,15,16,17,18,24,19,31,32,33,35,34,36/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(15,16)(17,18)(19,20)(22,23)(26,27)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;s19;s27;s28;;s16s17;s18s25s26s30;s22s23s29;d19;s30;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;s28;s28;s29;s29;s30;s30;s31;s35;/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;0,5.7604,0;0,4.7604,0;0,3.7604,0;-4.3391,9.2656,0;1.7656,-2.1083,0;-3.4731,8.7656,0;0,2.0104,0;.866,7.2604,0;-5.2052,9.7656,0;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;-.5,5.7604,0;.5,5.7604,0;-.5,4.7604,0;.5,4.7604,0;-.5,3.7604,0;.5,3.7604,0;-4.5891,8.8326,0;-4.0891,9.6986,0;2.149,-1.7873,0;-5.6382,9.5156,0;
Duplicates	ChEBI184055_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184055_p0.sdf