CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107504_p7 (8015)

Formula C₂₁H₂₇ClF₃N₂O₂

MW 431.91

InChIKey YTLVVJVRXFGCBL-QMTCHQDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 4.8647

PSA 66.63

MR 110.587

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.00145

PM7_Total_Energy_ev -5565.81789

PM7_Electronic_Energy_ev -43870.45554

PM7_Dipole_Debye 21.16698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.512

PM7_LUMO_Energy_ev -5.29

PM7_COSMO_Area_square_ang 415.65

PM7_COSMO_Volue_cubic_ang 492.74

PM7_Electron_Affinity_ev 5.29

PM7_Ionization_Energy_ev 12.512

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -8.901

PM7_Electronigativity_ev 8.901

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 10.97034076433121

OPENEYE_Name 7-[(1-chloro-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-5-ium-11-yl)amino]-1,1,1-trifluoro-heptane-2,2-diol

SMILES c1cc2c(c(c3c([nH+]2)CCCCC3)NCCCCCC(C(F)(F)F)(O)O)c(c1)Cl

Canonical_SMILES Clc1cccc2c1c(NCCCCCC(C(F)(F)F)(O)O)c1c([nH+]2)CCCCC1

InChI 1/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27)/p+1/fC21H27ClF3N2O2/h26-27H/q+1

InChI_3D 1S/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27)/p+1

AuxInfo 1/1/N:14,15,12,13,16,17,1,10,3,11,2,18,19,5,8,9,6,4,7,20,21,29,26,27,28,23,22,24,25/E:(23,24,25)(28,29)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;s5;s9;s10;s11;s12s13;;s15;s15;s16;s17;s18;s20;s6d9;s7s19;s20;s20;s21;s21;s21;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s22;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;1,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;1.5,-.866,0;0,-3.4641,0;1.6235,-4.2459,0;-.6235,-4.2459,0;1.401,-5.2209,0;-.401,-5.2209,0;.5,-5.6547,0;4.75,-5.1962,0;5.25,-6.0622,0;4.25,-4.3301,0;5.75,-6.9282,0;3.75,-3.4641,0;6.25,-7.7942,0;6.75,-8.6603,0;-.5,-2.5981,0;3.25,-2.5981,0;5.384,-8.2942,0;7.116,-7.2942,0;5.884,-9.1603,0;7.616,-8.1603,0;7.25,-9.5263,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;1.9352,-3.855,0;2.074,-4.4629,0;-1.074,-4.4629,0;-.9352,-3.855,0;1.901,-5.2209,0;1.5122,-5.7083,0;-.5122,-5.7083,0;-.901,-5.2209,0;.8117,-6.0457,0;.1883,-6.0457,0;5.183,-4.9462,0;4.317,-5.4462,0;4.817,-6.3122,0;5.683,-5.8122,0;4.683,-4.0801,0;3.817,-4.5801,0;5.317,-7.1782,0;6.183,-6.6782,0;4.183,-3.2141,0;3.317,-3.7141,0;3.5,-2.1651,0;4.951,-8.0442,0;7.116,-6.7942,0;-1,-2.5981,0;

Duplicates CHEMBL107504_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107504_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107504_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107504_p7.sdf

Formula	C₂₁H₂₇ClF₃N₂O₂
MW	431.91
InChIKey	YTLVVJVRXFGCBL-QMTCHQDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	4.8647
PSA	66.63
MR	110.587
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.00145
PM7_Total_Energy_ev	-5565.81789
PM7_Electronic_Energy_ev	-43870.45554
PM7_Dipole_Debye	21.16698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.512
PM7_LUMO_Energy_ev	-5.29
PM7_COSMO_Area_square_ang	415.65
PM7_COSMO_Volue_cubic_ang	492.74
PM7_Electron_Affinity_ev	5.29
PM7_Ionization_Energy_ev	12.512
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-8.901
PM7_Electronigativity_ev	8.901
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	10.97034076433121
OPENEYE_Name	7-[(1-chloro-7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-5-ium-11-yl)amino]-1,1,1-trifluoro-heptane-2,2-diol
SMILES	c1cc2c(c(c3c([nH+]2)CCCCC3)NCCCCCC(C(F)(F)F)(O)O)c(c1)Cl
Canonical_SMILES	Clc1cccc2c1c(NCCCCCC(C(F)(F)F)(O)O)c1c([nH+]2)CCCCC1
InChI	1/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27)/p+1/fC21H27ClF3N2O2/h26-27H/q+1
InChI_3D	1S/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27)/p+1
AuxInfo	1/1/N:14,15,12,13,16,17,1,10,3,11,2,18,19,5,8,9,6,4,7,20,21,29,26,27,28,23,22,24,25/E:(23,24,25)(28,29)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;s5;s9;s10;s11;s12s13;;s15;s15;s16;s17;s18;s20;s6d9;s7s19;s20;s20;s21;s21;s21;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s22;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;1,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;1.5,-.866,0;0,-3.4641,0;1.6235,-4.2459,0;-.6235,-4.2459,0;1.401,-5.2209,0;-.401,-5.2209,0;.5,-5.6547,0;4.75,-5.1962,0;5.25,-6.0622,0;4.25,-4.3301,0;5.75,-6.9282,0;3.75,-3.4641,0;6.25,-7.7942,0;6.75,-8.6603,0;-.5,-2.5981,0;3.25,-2.5981,0;5.384,-8.2942,0;7.116,-7.2942,0;5.884,-9.1603,0;7.616,-8.1603,0;7.25,-9.5263,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;1.9352,-3.855,0;2.074,-4.4629,0;-1.074,-4.4629,0;-.9352,-3.855,0;1.901,-5.2209,0;1.5122,-5.7083,0;-.5122,-5.7083,0;-.901,-5.2209,0;.8117,-6.0457,0;.1883,-6.0457,0;5.183,-4.9462,0;4.317,-5.4462,0;4.817,-6.3122,0;5.683,-5.8122,0;4.683,-4.0801,0;3.817,-4.5801,0;5.317,-7.1782,0;6.183,-6.6782,0;4.183,-3.2141,0;3.317,-3.7141,0;3.5,-2.1651,0;4.951,-8.0442,0;7.116,-6.7942,0;-1,-2.5981,0;
Duplicates	CHEMBL107504_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107504_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107504_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107504_p7.sdf