CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106024_s0_p0 (6311)

Formula C₂₈H₃₀ClNO₂

MW 448

InChIKey JTLQFFOFUPIHPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.46

logP 6.0786

PSA 29.54

MR 134.637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.61549

PM7_Total_Energy_ev -4887.1149

PM7_Electronic_Energy_ev -46850.48907

PM7_Dipole_Debye 4.38092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 437.6

PM7_COSMO_Volue_cubic_ang 566.15

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.417860465116279

OPENEYE_Name methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3,3-diphenylpropyl)piperidine-3-carboxylate

SMILES c1ccc(cc1)C(c2ccccc2)CCN3CCC(C(C3)C(=O)OC)c4ccc(cc4)Cl

Canonical_SMILES COC(=O)[C@@H]1CN(CCC(c2ccccc2)c2ccccc2)CC[C@@H]1c1ccc(cc1)Cl

InChI 1/C28H30ClNO2/c1-32-28(31)27-20-30(19-17-26(27)23-12-14-24(29)15-13-23)18-16-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25-27H,16-20H2,1H3

InChI_3D 1S/C28H30ClNO2/c1-32-28(31)27-20-30(19-17-26(27)23-12-14-24(29)15-13-23)18-16-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25-27H,16-20H2,1H3/t26-,27-/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,5,6,9,10,11,12,7,8,13,14,26,20,27,21,22,16,17,15,18,28,23,24,19,32,29,30,31/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;s20;;s15s20;s19s22s23;;;s26;s16s17s26;s21s22s27;d19;s19s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:3.7604,5.0104,0;-3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;1.75,5.0104,0;-1.75,5.0104,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;4.2604,5.0104,0;-4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7103,0;-.2853,-2.3657,0;-2.2789,-.6962,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;

Duplicates CHEMBL106024_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p0.sdf

Formula	C₂₈H₃₀ClNO₂
MW	448
InChIKey	JTLQFFOFUPIHPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.46
logP	6.0786
PSA	29.54
MR	134.637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.61549
PM7_Total_Energy_ev	-4887.1149
PM7_Electronic_Energy_ev	-46850.48907
PM7_Dipole_Debye	4.38092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	437.6
PM7_COSMO_Volue_cubic_ang	566.15
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.417860465116279
OPENEYE_Name	methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3,3-diphenylpropyl)piperidine-3-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)CCN3CCC(C(C3)C(=O)OC)c4ccc(cc4)Cl
Canonical_SMILES	COC(=O)[C@@H]1CN(CCC(c2ccccc2)c2ccccc2)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C28H30ClNO2/c1-32-28(31)27-20-30(19-17-26(27)23-12-14-24(29)15-13-23)18-16-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25-27H,16-20H2,1H3
InChI_3D	1S/C28H30ClNO2/c1-32-28(31)27-20-30(19-17-26(27)23-12-14-24(29)15-13-23)18-16-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25-27H,16-20H2,1H3/t26-,27-/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,5,6,9,10,11,12,7,8,13,14,26,20,27,21,22,16,17,15,18,28,23,24,19,32,29,30,31/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(21,22)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;;s20;;s15s20;s19s22s23;;;s26;s16s17s26;s21s22s27;d19;s19s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:3.7604,5.0104,0;-3.7604,5.0104,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;1.75,5.0104,0;-1.75,5.0104,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;4.2604,5.0104,0;-4.2604,5.0104,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7103,0;-.2853,-2.3657,0;-2.2789,-.6962,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;
Duplicates	CHEMBL106024_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p0.sdf