CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101005_p0 (1062)

Formula C₃₂H₃₉NO₃

MW 485.67

InChIKey DTYSYXOVYCUFES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 6.7655

PSA 38.77

MR 151.68

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.34184

PM7_Total_Energy_ev -5528.40392

PM7_Electronic_Energy_ev -55057.34413

PM7_Dipole_Debye 5.18484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 527.68

PM7_COSMO_Volue_cubic_ang 641.96

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 2.5183546987354326

OPENEYE_Name 1-[4-[3-[4-(bis-p-tolylmethyl)-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)C)c4ccc(cc4)C

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)C

InChI 1/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3

InChI_3D 1S/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3

AuxInfo 1/0/N:25,26,27,28,29,2,3,4,5,6,7,8,9,1,10,20,21,30,22,23,31,11,13,14,19,15,16,24,12,17,18,32,33,34,35,36/E:(1,2)(6,7,8,9)(10,11,12,13)(16,17)(19,20)(23,24)(26,27)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1d11;s2d3;s4d5;s6d7;s8d9;s10;s11d17;s12;;;s20;s21;s20s21;s13;s14;s19;;;s29;s29;s15s16s24;s22s23s30;d19;s18s28;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.6011,6.5052,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.4021,-2.7112,0;2.0719,-3.8252,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;2.7567,-1.9406,0;1.4265,-3.0545,0;1.7351,6.0052,0;1.738,8.0104,0;2.607,7.5052,0;-1.7594,-3.756,0;3.0564,-3.6496,0;-.2181,-2.4652,0;1.7656,-2.1083,0;.866,6.5104,0;.8631,7.5155,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1011,-4.8796,0;3.6984,-4.4163,0;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;3.0334,6.2539,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;3.8947,-2.6256,0;1.9011,-4.2951,0;.4188,-3.6291,0;-1.2521,-1.6339,0;2.9295,-1.4714,0;.9343,-3.1423,0;1.7343,5.5052,0;1.7409,8.5104,0;-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;-2.78,-5.2629,0;-3.4221,-4.4963,0;-3.4844,-5.2006,0;3.3151,-4.7373,0;4.0818,-4.0953,0;4.0195,-4.7996,0;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;

Duplicates CHEMBL101005_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p0.sdf

Formula	C₃₂H₃₉NO₃
MW	485.67
InChIKey	DTYSYXOVYCUFES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	6.7655
PSA	38.77
MR	151.68
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.34184
PM7_Total_Energy_ev	-5528.40392
PM7_Electronic_Energy_ev	-55057.34413
PM7_Dipole_Debye	5.18484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	527.68
PM7_COSMO_Volue_cubic_ang	641.96
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	2.5183546987354326
OPENEYE_Name	1-[4-[3-[4-(bis-p-tolylmethyl)-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)C)c4ccc(cc4)C
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)C(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)C
InChI	1/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3
InChI_3D	1S/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3
AuxInfo	1/0/N:25,26,27,28,29,2,3,4,5,6,7,8,9,1,10,20,21,30,22,23,31,11,13,14,19,15,16,24,12,17,18,32,33,34,35,36/E:(1,2)(6,7,8,9)(10,11,12,13)(16,17)(19,20)(23,24)(26,27)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1d11;s2d3;s4d5;s6d7;s8d9;s10;s11d17;s12;;;s20;s21;s20s21;s13;s14;s19;;;s29;s29;s15s16s24;s22s23s30;d19;s18s28;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.6011,6.5052,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.4021,-2.7112,0;2.0719,-3.8252,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;2.7567,-1.9406,0;1.4265,-3.0545,0;1.7351,6.0052,0;1.738,8.0104,0;2.607,7.5052,0;-1.7594,-3.756,0;3.0564,-3.6496,0;-.2181,-2.4652,0;1.7656,-2.1083,0;.866,6.5104,0;.8631,7.5155,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1011,-4.8796,0;3.6984,-4.4163,0;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;3.0334,6.2539,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;3.8947,-2.6256,0;1.9011,-4.2951,0;.4188,-3.6291,0;-1.2521,-1.6339,0;2.9295,-1.4714,0;.9343,-3.1423,0;1.7343,5.5052,0;1.7409,8.5104,0;-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;-2.78,-5.2629,0;-3.4221,-4.4963,0;-3.4844,-5.2006,0;3.3151,-4.7373,0;4.0818,-4.0953,0;4.0195,-4.7996,0;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;
Duplicates	CHEMBL101005_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p0.sdf