CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185458_m2_t0 (2527249)

Formula C₂₉H₂₃F₃N₃

MW 470.52

InChIKey GWAFNMYVZGIEGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.95

logP 7.7706

PSA 14.27

MR 134.498

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.03798

PM7_Total_Energy_ev -5820.62439

PM7_Electronic_Energy_ev -49972.4937

PM7_Dipole_Debye 10.32535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.378

PM7_LUMO_Energy_ev -4.712

PM7_COSMO_Area_square_ang 468.95

PM7_COSMO_Volue_cubic_ang 547.16

PM7_Electron_Affinity_ev 4.712

PM7_Ionization_Energy_ev 11.378

PM7_Energy_Gap_ev 6.666

PM7_Global_Hardness_ev 3.333

PM7_Global_Softness_ev 0.3000300030003

PM7_Chemical_Potential_ev -8.045

PM7_Electronigativity_ev 8.045

PM7_Back_Donation_Energy_ev -0.83325

PM7_Electrophilicity_ev 9.709274677467747

OPENEYE_Name 16-(3-phenylpropyl)-4-[3-(trifluoromethyl)phenyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene

SMILES c1ccc(cc1)CCCn2c3ccccc3c4c2c5c[n+](cn5cc4)c6cccc(c6)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)n1cn2c(c1)c1c(cc2)c2c(n1CCCc1ccccc1)cccc2)(F)F

InChI 1/C29H23F3N3/c30-29(31,32)22-11-6-12-23(18-22)34-19-27-28-25(15-17-33(27)20-34)24-13-4-5-14-26(24)35(28)16-7-10-21-8-2-1-3-9-21/h1-6,8-9,11-15,17-20H,7,10,16H2/q+1

InChI_3D 1S/C29H23F3N3/c30-29(31,32)22-11-6-12-23(18-22)34-19-27-28-25(15-17-33(27)20-34)24-13-4-5-14-26(24)35(28)16-7-10-21-8-2-1-3-9-21/h1-6,8-9,11-15,17-20H,7,10,16H2

AuxInfo 1/0/N:1,3,4,2,5,6,27,8,9,26,10,12,7,11,24,28,25,13,14,15,18,19,21,16,17,20,22,23,29,33,34,35,30,32,31/E:(2,3)(8,9)(30,31,32)/CRV:34+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+FFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;;d7;s16;d8s9;s10d13;d11s16;d12s13;d14;d17s22;s17;d24;s18;s26;s27;s19;s15s22s25;s20s23s28;s14d15s21;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s25;s26;s26;s27;s27;s28;s28;/rC:;2.1473,8.0845,0;-.8675,.4975,0;.8675,.4975,0;2.4563,7.1334,0;-5.7132,4.6954,0;1.1691,8.2924,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5025,3.7178,0;1.7872,6.3903,0;-4.9662,5.368,0;-3.8053,4.0786,0;-2.2872,5.5242,0;-3.3698,6.7267,0;.5,7.5492,0;-.5,7.5492,0;0,2.0104,0;-4.5523,3.406,0;.809,6.5982,0;-4.0085,5.063,0;-1.7872,6.3903,0;-.809,6.5982,0;-1.1691,8.2924,0;-2.1473,8.0845,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-4.3458,2.4276,0;-2.4563,7.1334,0;0,6.0104,0;-3.2653,5.7322,0;-3.3673,2.6341,0;-5.3242,2.2211,0;-4.1393,1.4491,0;0,-.5,0;2.4818,8.456,0;-1.3001,.2469,0;1.3001,.2469,0;2.9454,7.0295,0;-6.189,4.8492,0;1.0146,8.7679,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.874,3.3832,0;1.9417,5.9147,0;-5.0716,5.8567,0;-3.3302,3.9227,0;-2.0838,5.0675,0;-3.8029,6.9767,0;-1.0146,8.7679,0;-2.4818,8.456,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL5185458_m2_t0;CHEMBL5185458_m2_t1;CHEMBL5222038_t0;CHEMBL5222038_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185458_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185458_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185458_m2_t0.sdf

Formula	C₂₉H₂₃F₃N₃
MW	470.52
InChIKey	GWAFNMYVZGIEGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.95
logP	7.7706
PSA	14.27
MR	134.498
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.03798
PM7_Total_Energy_ev	-5820.62439
PM7_Electronic_Energy_ev	-49972.4937
PM7_Dipole_Debye	10.32535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.378
PM7_LUMO_Energy_ev	-4.712
PM7_COSMO_Area_square_ang	468.95
PM7_COSMO_Volue_cubic_ang	547.16
PM7_Electron_Affinity_ev	4.712
PM7_Ionization_Energy_ev	11.378
PM7_Energy_Gap_ev	6.666
PM7_Global_Hardness_ev	3.333
PM7_Global_Softness_ev	0.3000300030003
PM7_Chemical_Potential_ev	-8.045
PM7_Electronigativity_ev	8.045
PM7_Back_Donation_Energy_ev	-0.83325
PM7_Electrophilicity_ev	9.709274677467747
OPENEYE_Name	16-(3-phenylpropyl)-4-[3-(trifluoromethyl)phenyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILES	c1ccc(cc1)CCCn2c3ccccc3c4c2c5c[n+](cn5cc4)c6cccc(c6)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)n1cn2c(c1)c1c(cc2)c2c(n1CCCc1ccccc1)cccc2)(F)F
InChI	1/C29H23F3N3/c30-29(31,32)22-11-6-12-23(18-22)34-19-27-28-25(15-17-33(27)20-34)24-13-4-5-14-26(24)35(28)16-7-10-21-8-2-1-3-9-21/h1-6,8-9,11-15,17-20H,7,10,16H2/q+1
InChI_3D	1S/C29H23F3N3/c30-29(31,32)22-11-6-12-23(18-22)34-19-27-28-25(15-17-33(27)20-34)24-13-4-5-14-26(24)35(28)16-7-10-21-8-2-1-3-9-21/h1-6,8-9,11-15,17-20H,7,10,16H2
AuxInfo	1/0/N:1,3,4,2,5,6,27,8,9,26,10,12,7,11,24,28,25,13,14,15,18,19,21,16,17,20,22,23,29,33,34,35,30,32,31/E:(2,3)(8,9)(30,31,32)/CRV:34+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+FFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;;;d7;s16;d8s9;s10d13;d11s16;d12s13;d14;d17s22;s17;d24;s18;s26;s27;s19;s15s22s25;s20s23s28;s14d15s21;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s25;s26;s26;s27;s27;s28;s28;/rC:;2.1473,8.0845,0;-.8675,.4975,0;.8675,.4975,0;2.4563,7.1334,0;-5.7132,4.6954,0;1.1691,8.2924,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5025,3.7178,0;1.7872,6.3903,0;-4.9662,5.368,0;-3.8053,4.0786,0;-2.2872,5.5242,0;-3.3698,6.7267,0;.5,7.5492,0;-.5,7.5492,0;0,2.0104,0;-4.5523,3.406,0;.809,6.5982,0;-4.0085,5.063,0;-1.7872,6.3903,0;-.809,6.5982,0;-1.1691,8.2924,0;-2.1473,8.0845,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-4.3458,2.4276,0;-2.4563,7.1334,0;0,6.0104,0;-3.2653,5.7322,0;-3.3673,2.6341,0;-5.3242,2.2211,0;-4.1393,1.4491,0;0,-.5,0;2.4818,8.456,0;-1.3001,.2469,0;1.3001,.2469,0;2.9454,7.0295,0;-6.189,4.8492,0;1.0146,8.7679,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.874,3.3832,0;1.9417,5.9147,0;-5.0716,5.8567,0;-3.3302,3.9227,0;-2.0838,5.0675,0;-3.8029,6.9767,0;-1.0146,8.7679,0;-2.4818,8.456,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL5185458_m2_t0;CHEMBL5185458_m2_t1;CHEMBL5222038_t0;CHEMBL5222038_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185458_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185458_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185458_m2_t0.sdf