CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109598_p7 (10322)

Formula C₂₁H₃₀ClF₃NO

MW 404.93

InChIKey VZJNFWLVAYGYRO-NMFNLMTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 6.1548

PSA 24.67

MR 108.501

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.1576

PM7_Total_Energy_ev -5124.89636

PM7_Electronic_Energy_ev -40423.08405

PM7_Dipole_Debye 13.47915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.624

PM7_LUMO_Energy_ev -3.619

PM7_COSMO_Area_square_ang 396.1

PM7_COSMO_Volue_cubic_ang 477.15

PM7_Electron_Affinity_ev 3.619

PM7_Ionization_Energy_ev 12.624

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -8.1215

PM7_Electronigativity_ev 8.1215

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 7.324682093281511

OPENEYE_Name 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(cyclooctylmethyl)piperidin-1-ium-4-ol

SMILES c1cc(c(cc1C2(CC[NH+](CC2)CC3CCCCCCC3)O)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@H+](CC1)CC1CCCCCCC1

InChI 1/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2/p+1/fC21H30ClF3NO/h26H/q+1

InChI_3D 1S/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2/p+1

AuxInfo 1/1/N:7,8,9,10,11,12,13,1,2,14,15,16,17,3,20,18,4,5,6,19,21,27,24,25,26,22,23/E:(2,3)(4,5)(6,7)(10,11)(12,13)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10;s11;;;s14;s15;s12s13;s4s14s15;s18;s5;s16s17s20;s19;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s23;s22;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;-2.3921,7.3032,0;-1.4429,6.962,0;-3.3018,6.876,0;-1.0112,6.0544,0;-3.6382,5.929,0;-1.3476,5.1073,0;-3.2066,5.0214,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.255,4.6871,0;;-1.1275,3.3488,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;-2.7147,7.6852,0;-2.1068,7.7138,0;-1.4019,7.4603,0;-.9511,7.052,0;-3.8002,6.9166,0;-3.3908,7.368,0;-.6307,6.3788,0;-.5995,5.7708,0;-4.0188,5.6047,0;-4.05,6.2126,0;-.8494,5.0659,0;-1.2604,4.615,0;-3.2451,4.5229,0;-3.6982,4.9302,0;-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;-2.5391,4.2757,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL109598_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p7.sdf

Formula	C₂₁H₃₀ClF₃NO
MW	404.93
InChIKey	VZJNFWLVAYGYRO-NMFNLMTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	6.1548
PSA	24.67
MR	108.501
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.1576
PM7_Total_Energy_ev	-5124.89636
PM7_Electronic_Energy_ev	-40423.08405
PM7_Dipole_Debye	13.47915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.624
PM7_LUMO_Energy_ev	-3.619
PM7_COSMO_Area_square_ang	396.1
PM7_COSMO_Volue_cubic_ang	477.15
PM7_Electron_Affinity_ev	3.619
PM7_Ionization_Energy_ev	12.624
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-8.1215
PM7_Electronigativity_ev	8.1215
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	7.324682093281511
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(cyclooctylmethyl)piperidin-1-ium-4-ol
SMILES	c1cc(c(cc1C2(CC[NH+](CC2)CC3CCCCCCC3)O)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@H+](CC1)CC1CCCCCCC1
InChI	1/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2/p+1/fC21H30ClF3NO/h26H/q+1
InChI_3D	1S/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2/p+1
AuxInfo	1/1/N:7,8,9,10,11,12,13,1,2,14,15,16,17,3,20,18,4,5,6,19,21,27,24,25,26,22,23/E:(2,3)(4,5)(6,7)(10,11)(12,13)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10;s11;;;s14;s15;s12s13;s4s14s15;s18;s5;s16s17s20;s19;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s23;s22;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;-2.3921,7.3032,0;-1.4429,6.962,0;-3.3018,6.876,0;-1.0112,6.0544,0;-3.6382,5.929,0;-1.3476,5.1073,0;-3.2066,5.0214,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.255,4.6871,0;;-1.1275,3.3488,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;-2.7147,7.6852,0;-2.1068,7.7138,0;-1.4019,7.4603,0;-.9511,7.052,0;-3.8002,6.9166,0;-3.3908,7.368,0;-.6307,6.3788,0;-.5995,5.7708,0;-4.0188,5.6047,0;-4.05,6.2126,0;-.8494,5.0659,0;-1.2604,4.615,0;-3.2451,4.5229,0;-3.6982,4.9302,0;-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;-2.5391,4.2757,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL109598_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p7.sdf