CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08927_p7 (8547)

Formula C₂₃H₃₀F₂N₃O

MW 402.51

InChIKey NNAIYOXJNVGUOM-OMRIJERXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.7049

PSA 36.78

MR 119.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.40774

PM7_Total_Energy_ev -5009.07372

PM7_Electronic_Energy_ev -42742.39306

PM7_Dipole_Debye 8.6822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.963

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 406.97

PM7_COSMO_Volue_cubic_ang 508.06

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 11.963

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -7.8965

PM7_Electronigativity_ev 7.8965

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 7.666877197835977

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

SMILES c1cc(ccc1C(c2ccc(cc2)F)CCC[NH+]3CCN(CC3)C(=O)NCC)F

Canonical_SMILES CCNC(=O)N1CC[NH+](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)/p+1/fC23H30F2N3O/h26-27H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.0328,7.2569,0;.085,5.9299,0;-3.3528,3.034,0;-4.4706,4.3609,0;-.2641,7.9045,0;.8537,6.5775,0;-4.1216,2.3864,0;-5.2394,3.7133,0;-.8544,6.2729,0;-3.5313,4.018,0;.6831,7.5681,0;-5.0688,2.7227,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;1.7334,-2.9976,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;1.4479,8.2124,0;-5.8336,2.0785,0;-1.5033,7.4263,0;.172,5.4376,0;-2.8824,2.8646,0;-4.5577,4.8533,0;-.3533,8.3965,0;1.3234,6.4061,0;-4.0324,1.8944,0;-5.7091,3.8848,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-2.515,5.5278,0;2.1664,-1.7476,0;1.1895,1.895,0;

Duplicates DB08927_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p7.sdf

Formula	C₂₃H₃₀F₂N₃O
MW	402.51
InChIKey	NNAIYOXJNVGUOM-OMRIJERXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.7049
PSA	36.78
MR	119.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.40774
PM7_Total_Energy_ev	-5009.07372
PM7_Electronic_Energy_ev	-42742.39306
PM7_Dipole_Debye	8.6822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.963
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	406.97
PM7_COSMO_Volue_cubic_ang	508.06
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	11.963
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-7.8965
PM7_Electronigativity_ev	7.8965
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	7.666877197835977
OPENEYE_Name	4-[4,4-bis(4-fluorophenyl)butyl]-~{N}-ethyl-piperazin-4-ium-1-carboxamide
SMILES	c1cc(ccc1C(c2ccc(cc2)F)CCC[NH+]3CCN(CC3)C(=O)NCC)F
Canonical_SMILES	CCNC(=O)N1CC[NH+](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)/p+1/fC23H30F2N3O/h26-27H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.0328,7.2569,0;.085,5.9299,0;-3.3528,3.034,0;-4.4706,4.3609,0;-.2641,7.9045,0;.8537,6.5775,0;-4.1216,2.3864,0;-5.2394,3.7133,0;-.8544,6.2729,0;-3.5313,4.018,0;.6831,7.5681,0;-5.0688,2.7227,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;1.7334,-2.9976,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;1.4479,8.2124,0;-5.8336,2.0785,0;-1.5033,7.4263,0;.172,5.4376,0;-2.8824,2.8646,0;-4.5577,4.8533,0;-.3533,8.3965,0;1.3234,6.4061,0;-4.0324,1.8944,0;-5.7091,3.8848,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-2.515,5.5278,0;2.1664,-1.7476,0;1.1895,1.895,0;
Duplicates	DB08927_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08927_p7.sdf