CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101086_p7 (1154)

Formula C₃₁H₃₂F₂NO

MW 472.6

InChIKey FCOOXVCEKKFVKU-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 73.74472

PM7_Total_Energy_ev -5645.52762

PM7_Electronic_Energy_ev -54445.85106

PM7_Dipole_Debye 15.3504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.197

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 451.25

PM7_COSMO_Volue_cubic_ang 596.18

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 11.197

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -7.291

PM7_Electronigativity_ev 7.291

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 6.804746671786995

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

SMILES c1ccc2c(c1)cccc2OCCC[NH+]3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1cccc2c1cccc2

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

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

AuxInfo 1/1/N:1,2,3,28,4,6,5,11,7,8,9,10,12,13,14,15,23,24,29,25,26,30,16,18,19,27,21,22,17,20,31,34,35,32,33/E:(9,10,11,12)(13,14,15,16)(17,18)(20,21)(24,25)(27,28)(32,33)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;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:-4.658,8.8854,0;-4.9976,7.9387,0;-1.388,7.71,0;-3.673,9.0609,0;-4.3521,7.1677,0;-2.0386,8.4758,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7288,6.7638,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0229,8.2988,0;-3.3637,7.3526,0;-.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;-4.9806,9.2673,0;-5.4898,7.851,0;-.896,7.7992,0;-3.5043,9.5316,0;-4.5209,6.6971,0;-1.8699,8.9464,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4057,6.3822,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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 CHEMBL101086_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p7.sdf

Formula	C₃₁H₃₂F₂NO
MW	472.6
InChIKey	FCOOXVCEKKFVKU-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	73.74472
PM7_Total_Energy_ev	-5645.52762
PM7_Electronic_Energy_ev	-54445.85106
PM7_Dipole_Debye	15.3504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.197
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	451.25
PM7_COSMO_Volue_cubic_ang	596.18
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	11.197
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-7.291
PM7_Electronigativity_ev	7.291
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	6.804746671786995
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(1-naphthyloxy)propyl]piperidin-1-ium
SMILES	c1ccc2c(c1)cccc2OCCC[NH+]3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1cccc2c1cccc2
InChI	1/C31H31F2NO/c32-27-13-9-24(10-14-27)31(25-11-15-28(33)16-12-25)26-17-20-34(21-18-26)19-4-22-35-30-8-3-6-23-5-1-2-7-29(23)30/h1-3,5-16,26,31H,4,17-22H2/p+1/fC31H32F2NO/h34H/q+1
InChI_3D	1S/C31H31F2NO/c32-27-13-9-24(10-14-27)31(25-11-15-28(33)16-12-25)26-17-20-34(21-18-26)19-4-22-35-30-8-3-6-23-5-1-2-7-29(23)30/h1-3,5-16,26,31H,4,17-22H2/p+1
AuxInfo	1/1/N:1,2,3,28,4,6,5,11,7,8,9,10,12,13,14,15,23,24,29,25,26,30,16,18,19,27,21,22,17,20,31,34,35,32,33/E:(9,10,11,12)(13,14,15,16)(17,18)(20,21)(24,25)(27,28)(32,33)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;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:-4.658,8.8854,0;-4.9976,7.9387,0;-1.388,7.71,0;-3.673,9.0609,0;-4.3521,7.1677,0;-2.0386,8.4758,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7288,6.7638,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0229,8.2988,0;-3.3637,7.3526,0;-.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;-4.9806,9.2673,0;-5.4898,7.851,0;-.896,7.7992,0;-3.5043,9.5316,0;-4.5209,6.6971,0;-1.8699,8.9464,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4057,6.3822,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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	CHEMBL101086_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101086_p7.sdf