CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103967_p7 (4088)

Formula C₃₀H₃₄Cl₂NO₃

MW 527.51

InChIKey XXWICQFXPAIXDZ-IQCNKMLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.74

logP 7.6697

PSA 39.97

MR 152.73

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.56192

PM7_Total_Energy_ev -5742.96797

PM7_Electronic_Energy_ev -57266.87336

PM7_Dipole_Debye 14.95264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.616

PM7_LUMO_Energy_ev -3.245

PM7_COSMO_Area_square_ang 513.97

PM7_COSMO_Volue_cubic_ang 644.36

PM7_Electron_Affinity_ev 3.245

PM7_Ionization_Energy_ev 11.616

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -7.4305

PM7_Electronigativity_ev 7.4305

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 6.595667214191852

OPENEYE_Name 1-[4-[3-[4-[bis(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)C(=O)C

InChI 1/C30H33Cl2NO3/c1-21(34)25-8-13-28(29(20-25)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-9-26(31)10-5-22)23-6-11-27(32)12-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3/p+1/fC30H34Cl2NO3/h33H/q+1

InChI_3D 1S/C30H33Cl2NO3/c1-21(34)25-8-13-28(29(20-25)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-9-26(31)10-5-22)23-6-11-27(32)12-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3/p+1

AuxInfo 1/1/N:25,26,27,2,3,4,5,1,7,8,9,10,6,20,21,28,22,23,29,11,19,13,14,24,12,17,18,15,16,30,35,36,31,32,33,34/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(22,23)(26,27)(31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;d19;s16s26;s15s29;s17;s18;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;s28;s28;s29;s29;s30;s31;/rC:-2.7749,8.996,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.115,8.0556,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-1.1415,8.4105,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-1.4554,10.1192,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4717,10.2991,0;.1554,6.8779,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-3.0981,9.3774,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.6071,7.967,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-.6498,8.5012,0;-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;-.3817,9.8073,0;-.5617,10.7909,0;.0201,10.3891,0;.2447,6.3859,0;.0662,7.3699,0;.6474,6.9672,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL103967_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103967_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103967_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103967_p7.sdf

Formula	C₃₀H₃₄Cl₂NO₃
MW	527.51
InChIKey	XXWICQFXPAIXDZ-IQCNKMLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.74
logP	7.6697
PSA	39.97
MR	152.73
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.56192
PM7_Total_Energy_ev	-5742.96797
PM7_Electronic_Energy_ev	-57266.87336
PM7_Dipole_Debye	14.95264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.616
PM7_LUMO_Energy_ev	-3.245
PM7_COSMO_Area_square_ang	513.97
PM7_COSMO_Volue_cubic_ang	644.36
PM7_Electron_Affinity_ev	3.245
PM7_Ionization_Energy_ev	11.616
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-7.4305
PM7_Electronigativity_ev	7.4305
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	6.595667214191852
OPENEYE_Name	1-[4-[3-[4-[bis(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)C(=O)C
InChI	1/C30H33Cl2NO3/c1-21(34)25-8-13-28(29(20-25)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-9-26(31)10-5-22)23-6-11-27(32)12-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3/p+1/fC30H34Cl2NO3/h33H/q+1
InChI_3D	1S/C30H33Cl2NO3/c1-21(34)25-8-13-28(29(20-25)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-9-26(31)10-5-22)23-6-11-27(32)12-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3/p+1
AuxInfo	1/1/N:25,26,27,2,3,4,5,1,7,8,9,10,6,20,21,28,22,23,29,11,19,13,14,24,12,17,18,15,16,30,35,36,31,32,33,34/E:(4,5,6,7)(9,10,11,12)(14,15)(17,18)(22,23)(26,27)(31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s6;s11d15;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;d19;s16s26;s15s29;s17;s18;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;s28;s28;s29;s29;s30;s31;/rC:-2.7749,8.996,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.115,8.0556,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-1.1415,8.4105,0;-1.7914,9.1773,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.4651,7.2887,0;-1.475,7.4623,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-1.4554,10.1192,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.4717,10.2991,0;.1554,6.8779,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-2.103,10.8811,0;-.8285,6.6994,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-3.0981,9.3774,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.6071,7.967,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-.6498,8.5012,0;-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;-.3817,9.8073,0;-.5617,10.7909,0;.0201,10.3891,0;.2447,6.3859,0;.0662,7.3699,0;.6474,6.9672,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL103967_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103967_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103967_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103967_p7.sdf