CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11949_p7 (9671)

Formula C₂₃H₂₅F₇N₃O

MW 492.47

InChIKey SBBYBXSFWOLDDG-JBFXMKFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 6.4119

PSA 40.16

MR 120.333

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.12689

PM7_Total_Energy_ev -7270.76167

PM7_Electronic_Energy_ev -60839.84264

PM7_Dipole_Debye 22.05415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.543

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 418.37

PM7_COSMO_Volue_cubic_ang 549.07

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 12.543

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -8.1035

PM7_Electronigativity_ev 8.1035

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 7.395732880955062

OPENEYE_Name (2~{S})-~{N}-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-~{N}-methyl-piperazin-4-ium-1-carboxamide

SMILES c1cc(cc(c1C2C[NH2+]CCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)C)F

Canonical_SMILES Fc1ccc(c(c1)C)[C@H]1C[NH2+]CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C

InChI 1/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/p+1/fC23H25F7N3O/h31H/q+1

InChI_3D 1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/p+1/t14-,20-/m1/s1

AuxInfo 1/1/N:18,19,20,2,1,14,15,6,3,4,5,16,11,21,8,9,10,12,7,17,13,22,23,28,29,30,31,32,33,34,24,26,25,27/E:(9,10)(16,17)(22,23)(25,26,27,28,29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+NNOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;s14;;s7s16;s11;;;s8s19;s9;s10;s14s16;s13s15s17;s13s20s21;d13;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;s24;/rC:3.7987,.2376,0;4.7888,.4112,0;.8667,-7.004,0;-.8684,-7.0066,0;.0013,-8.5079,0;5.0885,-1.2977,0;3.4585,-.7028,0;.0014,-6.5027,0;.8711,-8.004,0;-.8729,-8.0117,0;4.0984,-1.4713,0;5.4387,-.3555,0;.8674,-3.2527,0;;0,-1.0051,0;1.7348,0,0;1.7348,-1.0051,0;3.7541,-2.4102,0;1.0014,-4.7527,0;-.8647,-3.2527,0;.0014,-4.7527,0;1.7385,-8.5015,0;-1.7382,-8.513,0;.8674,.5075,0;.8674,-1.5027,0;.0014,-3.7527,0;1.7334,-3.7527,0;6.4236,-.1828,0;1.241,-9.3689,0;2.236,-7.634,0;2.606,-8.999,0;-2.2395,-7.6477,0;-1.2369,-9.3783,0;-2.6035,-9.0142,0;3.4771,.6204,0;4.9588,.8814,0;1.2994,-6.7533,0;-1.3011,-6.7559,0;.0035,-9.0079,0;5.4084,-1.682,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;1.9049,-1.4753,0;3.2847,-2.2381,0;4.2236,-2.5823,0;3.582,-2.8796,0;1.0014,-5.2527,0;1.0014,-4.2527,0;1.5014,-4.7527,0;-.6147,-2.8197,0;-1.2977,-3.0027,0;-1.1147,-3.6857,0;-.4986,-4.7527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates DB11949_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p7.sdf

Formula	C₂₃H₂₅F₇N₃O
MW	492.47
InChIKey	SBBYBXSFWOLDDG-JBFXMKFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	6.4119
PSA	40.16
MR	120.333
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.12689
PM7_Total_Energy_ev	-7270.76167
PM7_Electronic_Energy_ev	-60839.84264
PM7_Dipole_Debye	22.05415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.543
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	418.37
PM7_COSMO_Volue_cubic_ang	549.07
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	12.543
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-8.1035
PM7_Electronigativity_ev	8.1035
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	7.395732880955062
OPENEYE_Name	(2~{S})-~{N}-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-~{N}-methyl-piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc(c1C2C[NH2+]CCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)C)F
Canonical_SMILES	Fc1ccc(c(c1)C)[C@H]1C[NH2+]CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C
InChI	1/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/p+1/fC23H25F7N3O/h31H/q+1
InChI_3D	1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/p+1/t14-,20-/m1/s1
AuxInfo	1/1/N:18,19,20,2,1,14,15,6,3,4,5,16,11,21,8,9,10,12,7,17,13,22,23,28,29,30,31,32,33,34,24,26,25,27/E:(9,10)(16,17)(22,23)(25,26,27,28,29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+NNOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;s14;;s7s16;s11;;;s8s19;s9;s10;s14s16;s13s15s17;s13s20s21;d13;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;s24;/rC:3.7987,.2376,0;4.7888,.4112,0;.8667,-7.004,0;-.8684,-7.0066,0;.0013,-8.5079,0;5.0885,-1.2977,0;3.4585,-.7028,0;.0014,-6.5027,0;.8711,-8.004,0;-.8729,-8.0117,0;4.0984,-1.4713,0;5.4387,-.3555,0;.8674,-3.2527,0;;0,-1.0051,0;1.7348,0,0;1.7348,-1.0051,0;3.7541,-2.4102,0;1.0014,-4.7527,0;-.8647,-3.2527,0;.0014,-4.7527,0;1.7385,-8.5015,0;-1.7382,-8.513,0;.8674,.5075,0;.8674,-1.5027,0;.0014,-3.7527,0;1.7334,-3.7527,0;6.4236,-.1828,0;1.241,-9.3689,0;2.236,-7.634,0;2.606,-8.999,0;-2.2395,-7.6477,0;-1.2369,-9.3783,0;-2.6035,-9.0142,0;3.4771,.6204,0;4.9588,.8814,0;1.2994,-6.7533,0;-1.3011,-6.7559,0;.0035,-9.0079,0;5.4084,-1.682,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;1.9049,-1.4753,0;3.2847,-2.2381,0;4.2236,-2.5823,0;3.582,-2.8796,0;1.0014,-5.2527,0;1.0014,-4.2527,0;1.5014,-4.7527,0;-.6147,-2.8197,0;-1.2977,-3.0027,0;-1.1147,-3.6857,0;-.4986,-4.7527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	DB11949_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11949_p7.sdf