CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105986_s0_p0 (6263)

Formula C₃₂H₄₈N₂O

MW 476.74

InChIKey VCBMVUPAVJTUCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.3

logP 6.4601

PSA 26.71

MR 153.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.56679

PM7_Total_Energy_ev -5246.77153

PM7_Electronic_Energy_ev -56467.86297

PM7_Dipole_Debye 1.55682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 528.46

PM7_COSMO_Volue_cubic_ang 671.34

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 8.802

PM7_Global_Hardness_ev 4.401

PM7_Global_Softness_ev 0.22722108611679165

PM7_Chemical_Potential_ev -4.11

PM7_Electronigativity_ev 4.11

PM7_Back_Donation_Energy_ev -1.10025

PM7_Electrophilicity_ev 1.919120654396728

OPENEYE_Name 1-[(3~{S})-4-[cyclohexylmethyl(methyl)amino]-3-phenyl-butyl]-4-(3-phenylpropyl)piperidin-4-ol

SMILES c1ccc(cc1)CCCC2(CCN(CC2)CCC(c3ccccc3)CN(C)CC4CCCCC4)O

Canonical_SMILES CN(C[C@H](c1ccccc1)CCN1CC[C@](CC1)(O)CCCc1ccccc1)CC1CCCCC1

InChI 1/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3

InChI_3D 1S/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3/t31-/m1/s1

AuxInfo 1/0/N:24,1,13,2,3,4,14,15,5,6,28,7,8,16,17,25,9,10,29,27,18,19,30,20,21,26,31,11,22,12,32,23,34,33,35/E:(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)(21,22)(24,25)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s18s19;;s11;s22;s23;s25s27;;s29;;s12s29s31;s20s21s30;s24s26s31;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:4.3405,-5.183,0;3.7604,5.0104,0;3.356,-5.3585,0;4.6862,-4.2446,0;3.2629,4.1429,0;3.2629,5.8779,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.2577,4.1429,0;2.2577,5.8779,0;3.0497,-3.6417,0;1.75,5.0104,0;-5.2655,8.0758,0;-5.0928,7.0908,0;-4.5026,8.7224,0;-4.1475,6.7489,0;-3.5573,8.3804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.375,7.392,0;;-2.5,4.1444,0;2.4077,-2.875,0;-2.5,5.8764,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,4.0104,0;0,3.0104,0;-1,5.0104,0;0,5.0104,0;0,2.0104,0;-2,5.0104,0;-1.1236,-1.3417,0;4.6615,-5.5663,0;4.2604,5.0104,0;3.1852,-5.8285,0;5.1788,-4.1589,0;3.5135,3.7103,0;3.5135,6.3105,0;2.2184,-4.6757,0;4.2136,-3.0048,0;2.009,3.7092,0;2.009,6.3116,0;-5.5168,8.5081,0;-5.7352,7.9044,0;-5.5928,7.0908,0;-5.1791,6.5984,0;-4.2539,9.1561,0;-4.8869,9.0423,0;-4.3975,6.3159,0;-3.7651,6.4268,0;-3.0573,8.3834,0;-3.4724,8.8732,0;-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;-2.9058,7.5648,0;-2.067,3.8944,0;-2.933,4.3944,0;-2.75,3.7114,0;2.0243,-3.196,0;2.791,-2.554,0;-2.067,6.1264,0;-2.933,5.6264,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;-.9521,-1.8113,0;

Duplicates CHEMBL105986_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p0.sdf

Formula	C₃₂H₄₈N₂O
MW	476.74
InChIKey	VCBMVUPAVJTUCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.3
logP	6.4601
PSA	26.71
MR	153.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.56679
PM7_Total_Energy_ev	-5246.77153
PM7_Electronic_Energy_ev	-56467.86297
PM7_Dipole_Debye	1.55682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	528.46
PM7_COSMO_Volue_cubic_ang	671.34
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	8.802
PM7_Global_Hardness_ev	4.401
PM7_Global_Softness_ev	0.22722108611679165
PM7_Chemical_Potential_ev	-4.11
PM7_Electronigativity_ev	4.11
PM7_Back_Donation_Energy_ev	-1.10025
PM7_Electrophilicity_ev	1.919120654396728
OPENEYE_Name	1-[(3~{S})-4-[cyclohexylmethyl(methyl)amino]-3-phenyl-butyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILES	c1ccc(cc1)CCCC2(CCN(CC2)CCC(c3ccccc3)CN(C)CC4CCCCC4)O
Canonical_SMILES	CN(C[C@H](c1ccccc1)CCN1CC[C@](CC1)(O)CCCc1ccccc1)CC1CCCCC1
InChI	1/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3
InChI_3D	1S/C32H48N2O/c1-33(26-29-14-7-3-8-15-29)27-31(30-17-9-4-10-18-30)19-23-34-24-21-32(35,22-25-34)20-11-16-28-12-5-2-6-13-28/h2,4-6,9-10,12-13,17-18,29,31,35H,3,7-8,11,14-16,19-27H2,1H3/t31-/m1/s1
AuxInfo	1/0/N:24,1,13,2,3,4,14,15,5,6,28,7,8,16,17,25,9,10,29,27,18,19,30,20,21,26,31,11,22,12,32,23,34,33,35/E:(5,6)(7,8)(9,10)(12,13)(14,15)(17,18)(21,22)(24,25)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s18s19;;s11;s22;s23;s25s27;;s29;;s12s29s31;s20s21s30;s24s26s31;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:4.3405,-5.183,0;3.7604,5.0104,0;3.356,-5.3585,0;4.6862,-4.2446,0;3.2629,4.1429,0;3.2629,5.8779,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.2577,4.1429,0;2.2577,5.8779,0;3.0497,-3.6417,0;1.75,5.0104,0;-5.2655,8.0758,0;-5.0928,7.0908,0;-4.5026,8.7224,0;-4.1475,6.7489,0;-3.5573,8.3804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.375,7.392,0;;-2.5,4.1444,0;2.4077,-2.875,0;-2.5,5.8764,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,4.0104,0;0,3.0104,0;-1,5.0104,0;0,5.0104,0;0,2.0104,0;-2,5.0104,0;-1.1236,-1.3417,0;4.6615,-5.5663,0;4.2604,5.0104,0;3.1852,-5.8285,0;5.1788,-4.1589,0;3.5135,3.7103,0;3.5135,6.3105,0;2.2184,-4.6757,0;4.2136,-3.0048,0;2.009,3.7092,0;2.009,6.3116,0;-5.5168,8.5081,0;-5.7352,7.9044,0;-5.5928,7.0908,0;-5.1791,6.5984,0;-4.2539,9.1561,0;-4.8869,9.0423,0;-4.3975,6.3159,0;-3.7651,6.4268,0;-3.0573,8.3834,0;-3.4724,8.8732,0;-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;-2.9058,7.5648,0;-2.067,3.8944,0;-2.933,4.3944,0;-2.75,3.7114,0;2.0243,-3.196,0;2.791,-2.554,0;-2.067,6.1264,0;-2.933,5.6264,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;-.9521,-1.8113,0;
Duplicates	CHEMBL105986_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105986_s0_p0.sdf