CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17074_p0 (13325)

Formula C₁₉H₃₀F₃NO₃

MW 377.45

InChIKey JVCPIJKPAKAIIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.3696

PSA 75.71

MR 96.041

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.69459

PM7_Total_Energy_ev -5209.07414

PM7_Electronic_Energy_ev -37509.68185

PM7_Dipole_Debye 3.65292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 423.54

PM7_COSMO_Volue_cubic_ang 475.48

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.707039524788668

OPENEYE_Name 2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

SMILES c1cc(c(cc1CCC(CO)(CO)N)C(F)(F)F)OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1C(F)(F)F)CCC(CO)(CO)N

InChI 1/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3

InChI_3D 1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3

AuxInfo 1/0/N:7,9,11,12,13,14,1,2,8,10,15,3,16,17,4,5,6,19,18,24,25,26,20,21,22,23/E:(13,14)(20,21,22)(24,25)/rA:56nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s7;s8;s9;s11;s12;s13;s14;;;s5;s10s16s17;s19;s16;s17;s6s15;s18;s18;s18;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;6.0622,7.2604,0;0,-1,0;5.1962,6.7604,0;0,-2,0;4.3301,6.2604,0;3.4641,5.7604,0;2.5981,5.2604,0;1.7321,4.7604,0;.866,4.2604,0;1,-3,0;-1,-3,0;1.735,2.0001,0;0,-3,0;0,-4,0;2,-3,0;-2,-3,0;0,3.7604,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;6.3122,6.8274,0;5.8122,7.6934,0;6.4952,7.5104,0;.5,-1,0;-.5,-1,0;4.9462,7.1934,0;5.4462,6.3274,0;.5,-2,0;-.5,-2,0;4.0801,6.6934,0;4.5801,5.8274,0;3.2141,6.1934,0;3.7141,5.3274,0;2.3481,5.6934,0;2.8481,4.8274,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;1,-2.5,0;1,-3.5,0;-1,-3.5,0;-1,-2.5,0;.433,-4.25,0;-.433,-4.25,0;2.25,-2.567,0;-2.25,-3.433,0;

Duplicates DB17074_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17074_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17074_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17074_p0.sdf

Formula	C₁₉H₃₀F₃NO₃
MW	377.45
InChIKey	JVCPIJKPAKAIIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.3696
PSA	75.71
MR	96.041
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.69459
PM7_Total_Energy_ev	-5209.07414
PM7_Electronic_Energy_ev	-37509.68185
PM7_Dipole_Debye	3.65292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	423.54
PM7_COSMO_Volue_cubic_ang	475.48
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.707039524788668
OPENEYE_Name	2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILES	c1cc(c(cc1CCC(CO)(CO)N)C(F)(F)F)OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1C(F)(F)F)CCC(CO)(CO)N
InChI	1/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3
InChI_3D	1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3
AuxInfo	1/0/N:7,9,11,12,13,14,1,2,8,10,15,3,16,17,4,5,6,19,18,24,25,26,20,21,22,23/E:(13,14)(20,21,22)(24,25)/rA:56nCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s7;s8;s9;s11;s12;s13;s14;;;s5;s10s16s17;s19;s16;s17;s6s15;s18;s18;s18;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;6.0622,7.2604,0;0,-1,0;5.1962,6.7604,0;0,-2,0;4.3301,6.2604,0;3.4641,5.7604,0;2.5981,5.2604,0;1.7321,4.7604,0;.866,4.2604,0;1,-3,0;-1,-3,0;1.735,2.0001,0;0,-3,0;0,-4,0;2,-3,0;-2,-3,0;0,3.7604,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;6.3122,6.8274,0;5.8122,7.6934,0;6.4952,7.5104,0;.5,-1,0;-.5,-1,0;4.9462,7.1934,0;5.4462,6.3274,0;.5,-2,0;-.5,-2,0;4.0801,6.6934,0;4.5801,5.8274,0;3.2141,6.1934,0;3.7141,5.3274,0;2.3481,5.6934,0;2.8481,4.8274,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;1,-2.5,0;1,-3.5,0;-1,-3.5,0;-1,-2.5,0;.433,-4.25,0;-.433,-4.25,0;2.25,-2.567,0;-2.25,-3.433,0;
Duplicates	DB17074_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17074_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17074_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17074_p0.sdf