CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11990_p7 (9715)

Formula C₂₄H₃₈F₃N₃O₂

MW 457.58

InChIKey UNVWTBOGMHPKJM-QIAIUTKRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.1728

PSA 52.4

MR 123.484

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.3396

PM7_Total_Energy_ev -5992.53967

PM7_Electronic_Energy_ev -52879.20874

PM7_Dipole_Debye 16.14532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.033

PM7_LUMO_Energy_ev -6.208

PM7_COSMO_Area_square_ang 459.96

PM7_COSMO_Volue_cubic_ang 568.74

PM7_Electron_Affinity_ev 6.208

PM7_Ionization_Energy_ev 15.033

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -10.6205

PM7_Electronigativity_ev 10.6205

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 12.781305410764872

OPENEYE_Name [(1~{R},3~{S})-3-isopropyl-3-[[(6~{R})-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-6-yl]methyl]cyclopentyl]-[(3~{S},4~{S})-3-methoxytetrahydropyran-4-yl]ammonium

SMILES c1c2c(ncc1C(F)(F)F)CC[NH+](C2)CC3(CCC(C3)[NH2+]C4CCOCC4OC)C(C)C

Canonical_SMILES CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C1)(C[N@H+]1CCc2c(C1)cc(cn2)C(F)(F)F)C(C)C

InChI 1/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/p+2/fC24H38F3N3O2/h29-30H/q+2

InChI_3D 1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/p+2/t19-,21+,22-,23-/m1/s1

AuxInfo 1/1/N:19,20,21,8,7,10,9,12,13,1,11,2,6,14,22,23,3,4,15,5,16,17,18,24,30,31,32,25,27,26,29,28/E:(1,2)(25,26,27)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s5;;s8;;;s7;s10;;s8s11;s10;s14s16;s9s11;;;;s18;s18s19s20;s4;s2d5;s6s12s22;s15s16;s13s14;s17s21;s24;s24;s24;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s27;s26;s27;/rC:-.8766,-.498,0;.0043,1.0087,0;-1.7434,.0073,0;;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.1184,-3.1103,0;-3.1896,-2.1115,0;-6.6719,-4.8516,0;-4.6927,-2.7206,0;-3.4805,1.0162,0;-6.9476,-5.8183,0;-5.2792,-6.2942,0;-4.0457,-3.4889,0;-5.7012,-4.6112,0;-5.0035,-5.3276,0;-4.1609,-1.8734,0;-6.1721,-2.0049,0;-6.6325,-.6677,0;-3.2038,-6.2001,0;-3.8207,-.9331,0;-5.7337,-1.1062,0;.8632,-.5049,0;-.868,1.5198,0;-3.4805,.0073,0;-4.8735,-4.05,0;-6.2527,-6.5445,0;-4.1036,-5.7638,0;1.3681,.3584,0;.3584,-1.3681,0;1.7264,-1.0097,0;-.8794,-.998,0;.4386,1.2564,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2877,1.9082,0;-2.9792,-3.5906,0;-2.6262,-3.0225,0;-2.6899,-2.1278,0;-3.1215,-1.6161,0;-6.7065,-4.3528,0;-7.1692,-4.7996,0;-5.0864,-2.4124,0;-5.0399,-3.0804,0;-3.9727,.9284,0;-3.6534,1.4854,0;-7.3969,-5.5988,0;-7.2426,-6.222,0;-5.2417,-6.7928,0;-4.7818,-6.3448,0;-3.8097,-3.9297,0;-5.9048,-4.1545,0;-4.7109,-4.9221,0;-6.6215,-1.7857,0;-5.7228,-2.2241,0;-6.3914,-2.4543,0;-6.4132,-.2183,0;-6.8517,-1.1171,0;-7.0818,-.4485,0;-3.422,-6.65,0;-2.9857,-5.7502,0;-2.7539,-6.4182,0;-3.3505,-1.1032,0;-4.2909,-.763,0;-5.5145,-.6568,0;-5.154,-3.6362,0;-3.973,.0936,0;-4.5929,-4.4639,0;

Duplicates DB11990_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p7.sdf

Formula	C₂₄H₃₈F₃N₃O₂
MW	457.58
InChIKey	UNVWTBOGMHPKJM-QIAIUTKRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.1728
PSA	52.4
MR	123.484
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.3396
PM7_Total_Energy_ev	-5992.53967
PM7_Electronic_Energy_ev	-52879.20874
PM7_Dipole_Debye	16.14532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.033
PM7_LUMO_Energy_ev	-6.208
PM7_COSMO_Area_square_ang	459.96
PM7_COSMO_Volue_cubic_ang	568.74
PM7_Electron_Affinity_ev	6.208
PM7_Ionization_Energy_ev	15.033
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-10.6205
PM7_Electronigativity_ev	10.6205
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	12.781305410764872
OPENEYE_Name	[(1~{R},3~{S})-3-isopropyl-3-[[(6~{R})-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-6-yl]methyl]cyclopentyl]-[(3~{S},4~{S})-3-methoxytetrahydropyran-4-yl]ammonium
SMILES	c1c2c(ncc1C(F)(F)F)CC[NH+](C2)CC3(CCC(C3)[NH2+]C4CCOCC4OC)C(C)C
Canonical_SMILES	CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C1)(C[N@H+]1CCc2c(C1)cc(cn2)C(F)(F)F)C(C)C
InChI	1/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/p+2/fC24H38F3N3O2/h29-30H/q+2
InChI_3D	1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/p+2/t19-,21+,22-,23-/m1/s1
AuxInfo	1/1/N:19,20,21,8,7,10,9,12,13,1,11,2,6,14,22,23,3,4,15,5,16,17,18,24,30,31,32,25,27,26,29,28/E:(1,2)(25,26,27)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s5;;s8;;;s7;s10;;s8s11;s10;s14s16;s9s11;;;;s18;s18s19s20;s4;s2d5;s6s12s22;s15s16;s13s14;s17s21;s24;s24;s24;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s27;s26;s27;/rC:-.8766,-.498,0;.0043,1.0087,0;-1.7434,.0073,0;;-1.7391,1.0162,0;-2.6098,-.492,0;-2.6098,1.5258,0;-3.1184,-3.1103,0;-3.1896,-2.1115,0;-6.6719,-4.8516,0;-4.6927,-2.7206,0;-3.4805,1.0162,0;-6.9476,-5.8183,0;-5.2792,-6.2942,0;-4.0457,-3.4889,0;-5.7012,-4.6112,0;-5.0035,-5.3276,0;-4.1609,-1.8734,0;-6.1721,-2.0049,0;-6.6325,-.6677,0;-3.2038,-6.2001,0;-3.8207,-.9331,0;-5.7337,-1.1062,0;.8632,-.5049,0;-.868,1.5198,0;-3.4805,.0073,0;-4.8735,-4.05,0;-6.2527,-6.5445,0;-4.1036,-5.7638,0;1.3681,.3584,0;.3584,-1.3681,0;1.7264,-1.0097,0;-.8794,-.998,0;.4386,1.2564,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-2.9319,1.9082,0;-2.2877,1.9082,0;-2.9792,-3.5906,0;-2.6262,-3.0225,0;-2.6899,-2.1278,0;-3.1215,-1.6161,0;-6.7065,-4.3528,0;-7.1692,-4.7996,0;-5.0864,-2.4124,0;-5.0399,-3.0804,0;-3.9727,.9284,0;-3.6534,1.4854,0;-7.3969,-5.5988,0;-7.2426,-6.222,0;-5.2417,-6.7928,0;-4.7818,-6.3448,0;-3.8097,-3.9297,0;-5.9048,-4.1545,0;-4.7109,-4.9221,0;-6.6215,-1.7857,0;-5.7228,-2.2241,0;-6.3914,-2.4543,0;-6.4132,-.2183,0;-6.8517,-1.1171,0;-7.0818,-.4485,0;-3.422,-6.65,0;-2.9857,-5.7502,0;-2.7539,-6.4182,0;-3.3505,-1.1032,0;-4.2909,-.763,0;-5.5145,-.6568,0;-5.154,-3.6362,0;-3.973,.0936,0;-4.5929,-4.4639,0;
Duplicates	DB11990_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11990_p7.sdf