CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100304_p7 (327)

Formula C₃₁H₃₂F₂NO

MW 472.6

InChIKey QBQAGZWTHCAYQV-CAJVDAGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.89

logP 7.5831

PSA 13.67

MR 143.446

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.89534

PM7_Total_Energy_ev -5645.32514

PM7_Electronic_Energy_ev -54773.27551

PM7_Dipole_Debye 14.58155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.367

PM7_LUMO_Energy_ev -3.523

PM7_COSMO_Area_square_ang 443.71

PM7_COSMO_Volue_cubic_ang 602.18

PM7_Electron_Affinity_ev 3.523

PM7_Ionization_Energy_ev 11.367

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -7.445

PM7_Electronigativity_ev 7.445

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 7.066295894951556

OPENEYE_Name 4-[bis(4-fluorophenyl)methyl]-1-[3-(2-naphthyloxy)propyl]piperidin-1-ium

SMILES c1ccc2cc(ccc2c1)OCCC[NH+]3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)cccc2

InChI 1/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2/p+1/fC31H32F2NO/h34H/q+1

InChI_3D 1S/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2/p+1

AuxInfo 1/1/N:1,2,28,3,4,6,7,8,9,5,11,12,13,14,10,23,24,29,25,26,30,15,16,18,19,27,17,21,22,20,31,34,35,32,33/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(32,33)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;d6;s7;d8;s9;;d3s5;d4s15s16;s6d7;s8d9;s10d15;s11d12;s13d14;;;s23;s24;s23s24;;s28;s28;s18s19s27;s25s26s29;s20s30;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:-.7123,9.5917,0;-.0646,8.8224,0;-1.6969,9.4135,0;-.4014,7.8749,0;-3.0255,8.2963,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.369,7.3519,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-1.728,6.7594,0;-2.0411,8.4728,0;-1.3924,7.7044,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.5428,10.0621,0;.4274,8.9115,0;-2.0188,9.7961,0;-.0794,7.4925,0;-3.3475,8.6788,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.8612,7.2643,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-1.4049,6.3778,0;-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;-2.1542,3.7914,0;-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 CHEMBL100304_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p7.sdf

Formula	C₃₁H₃₂F₂NO
MW	472.6
InChIKey	QBQAGZWTHCAYQV-CAJVDAGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.89
logP	7.5831
PSA	13.67
MR	143.446
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.89534
PM7_Total_Energy_ev	-5645.32514
PM7_Electronic_Energy_ev	-54773.27551
PM7_Dipole_Debye	14.58155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.367
PM7_LUMO_Energy_ev	-3.523
PM7_COSMO_Area_square_ang	443.71
PM7_COSMO_Volue_cubic_ang	602.18
PM7_Electron_Affinity_ev	3.523
PM7_Ionization_Energy_ev	11.367
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-7.445
PM7_Electronigativity_ev	7.445
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	7.066295894951556
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(2-naphthyloxy)propyl]piperidin-1-ium
SMILES	c1ccc2cc(ccc2c1)OCCC[NH+]3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccc2c(c1)cccc2
InChI	1/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2/p+1/fC31H32F2NO/h34H/q+1
InChI_3D	1S/C31H31F2NO/c32-28-11-6-24(7-12-28)31(25-8-13-29(33)14-9-25)26-16-19-34(20-17-26)18-3-21-35-30-15-10-23-4-1-2-5-27(23)22-30/h1-2,4-15,22,26,31H,3,16-21H2/p+1
AuxInfo	1/1/N:1,2,28,3,4,6,7,8,9,5,11,12,13,14,10,23,24,29,25,26,30,15,16,18,19,27,17,21,22,20,31,34,35,32,33/E:(6,7,8,9)(11,12,13,14)(16,17)(19,20)(24,25)(28,29)(32,33)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;d6;s7;d8;s9;;d3s5;d4s15s16;s6d7;s8d9;s10d15;s11d12;s13d14;;;s23;s24;s23s24;;s28;s28;s18s19s27;s25s26s29;s20s30;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:-.7123,9.5917,0;-.0646,8.8224,0;-1.6969,9.4135,0;-.4014,7.8749,0;-3.0255,8.2963,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.369,7.3519,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-1.728,6.7594,0;-2.0411,8.4728,0;-1.3924,7.7044,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-.5428,10.0621,0;.4274,8.9115,0;-2.0188,9.7961,0;-.0794,7.4925,0;-3.3475,8.6788,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.8612,7.2643,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-1.4049,6.3778,0;-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;-2.1542,3.7914,0;-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	CHEMBL100304_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100304_p7.sdf