CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106024_s0_p7 (6312)

Formula C₂₈H₃₁ClNO₂

MW 449.01

InChIKey JTLQFFOFUPIHPT-QQFFTVBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.46

logP 6.2928

PSA 30.74

MR 135.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.42249

PM7_Total_Energy_ev -4894.65663

PM7_Electronic_Energy_ev -47526.02335

PM7_Dipole_Debye 9.47454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.933

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 436.09

PM7_COSMO_Volue_cubic_ang 572.73

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 11.933

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 7.165096250298543

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

SMILES c1ccc(cc1)C(c2ccccc2)CC[NH+]3CCC(C(C3)C(=O)OC)c4ccc(cc4)Cl

Canonical_SMILES COC(=O)[C@@H]1C[N@@H+](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/p+1/fC28H31ClNO2/h30H/q+1

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/p+1/t26-,27-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.4598,7.3011,0;-5.292,2.4555,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-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;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;.8422,7.6233,0;-5.6744,2.1334,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7382,5.2607,0;.3221,2.3928,0;

Duplicates CHEMBL106024_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p7.sdf

Formula	C₂₈H₃₁ClNO₂
MW	449.01
InChIKey	JTLQFFOFUPIHPT-QQFFTVBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.46
logP	6.2928
PSA	30.74
MR	135.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.42249
PM7_Total_Energy_ev	-4894.65663
PM7_Electronic_Energy_ev	-47526.02335
PM7_Dipole_Debye	9.47454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.933
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	436.09
PM7_COSMO_Volue_cubic_ang	572.73
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	11.933
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	7.165096250298543
OPENEYE_Name	methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3,3-diphenylpropyl)piperidin-1-ium-3-carboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)CC[NH+]3CCC(C(C3)C(=O)OC)c4ccc(cc4)Cl
Canonical_SMILES	COC(=O)[C@@H]1C[N@@H+](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/p+1/fC28H31ClNO2/h30H/q+1
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/p+1/t26-,27-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.4598,7.3011,0;-5.292,2.4555,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-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;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;.8422,7.6233,0;-5.6744,2.1334,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7382,5.2607,0;.3221,2.3928,0;
Duplicates	CHEMBL106024_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106024_s0_p7.sdf