CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109105_p7 (9755)

Formula C₂₁H₂₈F₃N₂O₂

MW 397.46

InChIKey NVOLHYFQYNFBIO-HODUZQKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

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 0

XLogP3 0

XLogP 4.84

logP 4.2113

PSA 66.63

MR 105.577

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.47056

PM7_Total_Energy_ev -5312.45764

PM7_Electronic_Energy_ev -41208.88452

PM7_Dipole_Debye 21.09467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.461

PM7_LUMO_Energy_ev -5.173

PM7_COSMO_Area_square_ang 404.18

PM7_COSMO_Volue_cubic_ang 474.38

PM7_Electron_Affinity_ev 5.173

PM7_Ionization_Energy_ev 12.461

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -8.817

PM7_Electronigativity_ev 8.817

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 10.666779500548847

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

SMILES c1ccc2c(c1)c(c3c([nH+]2)CCCCC3)NCCCCCC(C(F)(F)F)(O)O

Canonical_SMILES OC(C(F)(F)F)(CCCCCNc1c2CCCCCc2[nH+]c2c1cccc2)O

InChI 1/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)/p+1/fC21H28F3N2O2/h25-26H/q+1

InChI_3D 1S/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)/p+1

AuxInfo 1/1/N:14,15,12,13,1,2,16,17,10,3,11,4,18,19,6,5,9,7,8,20,21,26,27,28,23,22,24,25/E:(22,23,24)(27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;s6;s9;s10;s11;s12s13;;s15;s15;s16;s17;s18;s20;s7d9;s8s19;s20;s20;s21;s21;s21;s1;s2;s3;s4;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;0,-1.7321,0;1.5,-.866,0;3,-1.7321,0;1,-1.7321,0;2.5,-.866,0;2.5,-2.5981,0;3.9888,-1.583,0;2.8653,-3.529,0;4.7219,-2.2632,0;3.8209,-3.8237,0;4.6472,-3.2604,0;1.875,3.2476,0;1.375,4.1136,0;2.375,2.3816,0;.875,4.9796,0;2.875,1.5155,0;.375,5.8457,0;-.125,6.7117,0;1.5,-2.5981,0;3.375,.6495,0;-.491,5.3457,0;1.241,6.3457,0;-.991,6.2117,0;.741,7.2117,0;-.625,7.5777,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.8062,-1.1176,0;4.4019,-1.3013,0;2.828,-4.0276,0;2.3709,-3.6035,0;4.9719,-1.8302,0;5.1997,-2.4106,0;4.1874,-4.1638,0;3.5709,-4.2567,0;5.1416,-3.1859,0;4.8298,-3.7258,0;2.308,3.4976,0;1.442,2.9976,0;.942,3.8636,0;1.808,4.3636,0;2.808,2.6316,0;1.942,2.1316,0;.442,4.7296,0;1.308,5.2296,0;3.308,1.7655,0;2.442,1.2655,0;3.875,.6495,0;-.491,4.8457,0;1.674,6.0957,0;1.25,-3.0311,0;

Duplicates CHEMBL109105_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109105_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109105_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109105_p7.sdf

Formula	C₂₁H₂₈F₃N₂O₂
MW	397.46
InChIKey	NVOLHYFQYNFBIO-HODUZQKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
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	0
XLogP3	0
XLogP	4.84
logP	4.2113
PSA	66.63
MR	105.577
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.47056
PM7_Total_Energy_ev	-5312.45764
PM7_Electronic_Energy_ev	-41208.88452
PM7_Dipole_Debye	21.09467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.461
PM7_LUMO_Energy_ev	-5.173
PM7_COSMO_Area_square_ang	404.18
PM7_COSMO_Volue_cubic_ang	474.38
PM7_Electron_Affinity_ev	5.173
PM7_Ionization_Energy_ev	12.461
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-8.817
PM7_Electronigativity_ev	8.817
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	10.666779500548847
OPENEYE_Name	1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6~{H}-cyclohepta[b]quinolin-5-ium-11-ylamino)heptane-2,2-diol
SMILES	c1ccc2c(c1)c(c3c([nH+]2)CCCCC3)NCCCCCC(C(F)(F)F)(O)O
Canonical_SMILES	OC(C(F)(F)F)(CCCCCNc1c2CCCCCc2[nH+]c2c1cccc2)O
InChI	1/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)/p+1/fC21H28F3N2O2/h25-26H/q+1
InChI_3D	1S/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)/p+1
AuxInfo	1/1/N:14,15,12,13,1,2,16,17,10,3,11,4,18,19,6,5,9,7,8,20,21,26,27,28,23,22,24,25/E:(22,23,24)(27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;s6;s9;s10;s11;s12s13;;s15;s15;s16;s17;s18;s20;s7d9;s8s19;s20;s20;s21;s21;s21;s1;s2;s3;s4;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;0,-1.7321,0;1.5,-.866,0;3,-1.7321,0;1,-1.7321,0;2.5,-.866,0;2.5,-2.5981,0;3.9888,-1.583,0;2.8653,-3.529,0;4.7219,-2.2632,0;3.8209,-3.8237,0;4.6472,-3.2604,0;1.875,3.2476,0;1.375,4.1136,0;2.375,2.3816,0;.875,4.9796,0;2.875,1.5155,0;.375,5.8457,0;-.125,6.7117,0;1.5,-2.5981,0;3.375,.6495,0;-.491,5.3457,0;1.241,6.3457,0;-.991,6.2117,0;.741,7.2117,0;-.625,7.5777,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.8062,-1.1176,0;4.4019,-1.3013,0;2.828,-4.0276,0;2.3709,-3.6035,0;4.9719,-1.8302,0;5.1997,-2.4106,0;4.1874,-4.1638,0;3.5709,-4.2567,0;5.1416,-3.1859,0;4.8298,-3.7258,0;2.308,3.4976,0;1.442,2.9976,0;.942,3.8636,0;1.808,4.3636,0;2.808,2.6316,0;1.942,2.1316,0;.442,4.7296,0;1.308,5.2296,0;3.308,1.7655,0;2.442,1.2655,0;3.875,.6495,0;-.491,4.8457,0;1.674,6.0957,0;1.25,-3.0311,0;
Duplicates	CHEMBL109105_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109105_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109105_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109105_p7.sdf