CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08927_p0 (8546)

Formula C₂₃H₂₉F₂N₃O

MW 401.5

InChIKey NNAIYOXJNVGUOM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.4907

PSA 35.58

MR 118.78

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.395

PM7_Total_Energy_ev -5001.72155

PM7_Electronic_Energy_ev -40686.28109

PM7_Dipole_Debye 2.82138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 427.99

PM7_COSMO_Volue_cubic_ang 502.27

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.456484622553588

OPENEYE_Name 4-[4,4-bis(4-fluorophenyl)butyl]-~{N}-ethyl-piperazine-1-carboxamide

SMILES c1cc(ccc1C(c2ccc(cc2)F)CCCN3CCN(CC3)C(=O)NCC)F

Canonical_SMILES CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)

AuxInfo 1/1/N:18,22,19,20,1,2,3,4,5,6,7,8,21,16,17,14,15,9,10,11,12,23,13,28,29,26,25,24,27/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;;;s19;s19;s18;s9s10s20;s13s14s15;s16s17s21;s13s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:3.1149,6.3801,0;3.1149,4.6451,0;-1.3801,4.6451,0;-1.3801,6.3801,0;4.1201,6.3801,0;4.1201,4.6451,0;-2.3853,4.6451,0;-2.3853,6.3801,0;2.6174,5.5126,0;-.8826,5.5126,0;4.6278,5.5126,0;-2.893,5.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;5.6278,5.5126,0;-3.893,5.5126,0;2.8643,6.8127,0;2.8643,4.2125,0;-1.1295,4.2125,0;-1.1295,6.8127,0;4.3688,6.8138,0;4.3688,4.2114,0;-2.634,4.2114,0;-2.634,6.8138,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,6.0126,0;2.1664,-1.7476,0;

Duplicates DB08927_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p0.sdf

Formula	C₂₃H₂₉F₂N₃O
MW	401.5
InChIKey	NNAIYOXJNVGUOM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.4907
PSA	35.58
MR	118.78
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.395
PM7_Total_Energy_ev	-5001.72155
PM7_Electronic_Energy_ev	-40686.28109
PM7_Dipole_Debye	2.82138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	427.99
PM7_COSMO_Volue_cubic_ang	502.27
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.456484622553588
OPENEYE_Name	4-[4,4-bis(4-fluorophenyl)butyl]-~{N}-ethyl-piperazine-1-carboxamide
SMILES	c1cc(ccc1C(c2ccc(cc2)F)CCCN3CCN(CC3)C(=O)NCC)F
Canonical_SMILES	CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)
AuxInfo	1/1/N:18,22,19,20,1,2,3,4,5,6,7,8,21,16,17,14,15,9,10,11,12,23,13,28,29,26,25,24,27/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;;;s19;s19;s18;s9s10s20;s13s14s15;s16s17s21;s13s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:3.1149,6.3801,0;3.1149,4.6451,0;-1.3801,4.6451,0;-1.3801,6.3801,0;4.1201,6.3801,0;4.1201,4.6451,0;-2.3853,4.6451,0;-2.3853,6.3801,0;2.6174,5.5126,0;-.8826,5.5126,0;4.6278,5.5126,0;-2.893,5.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;5.6278,5.5126,0;-3.893,5.5126,0;2.8643,6.8127,0;2.8643,4.2125,0;-1.1295,4.2125,0;-1.1295,6.8127,0;4.3688,6.8138,0;4.3688,4.2114,0;-2.634,4.2114,0;-2.634,6.8138,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,6.0126,0;2.1664,-1.7476,0;
Duplicates	DB08927_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p0.sdf