CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09223_p7 (8875)

Formula C₂₃H₃₁FN₃

MW 368.52

InChIKey XVGOZDAJGBALKS-FKNHZULNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.9057

PSA 20.57

MR 118.707

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.35998

PM7_Total_Energy_ev -4261.52412

PM7_Electronic_Energy_ev -37199.32155

PM7_Dipole_Debye 22.15303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.287

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 396.37

PM7_COSMO_Volue_cubic_ang 471.5

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 11.287

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -7.536

PM7_Electronigativity_ev 7.536

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 7.570154092242069

OPENEYE_Name 2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

SMILES c1cc(ccc1c2cc(nc3c2CCCCCC3)N4CC[NH+](CC4)CC)F

Canonical_SMILES CC[NH+]1CCN(CC1)c1nc2CCCCCCc2c(c1)c1ccc(cc1)F

InChI 1/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/p+1/fC23H31FN3/h26H/q+1

InChI_3D 1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/p+1

AuxInfo 1/1/N:22,23,16,17,14,15,12,13,1,2,3,4,20,21,18,19,5,6,9,8,7,10,11,27,24,26,25/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;s7;s3d4;d8;s5;s8;s10;s12;s13;s14;s15s16;;;s18;s19;;s22;s10d11;s11s18s19;s20s21s23;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;/rC:2.4369,2.7361,0;4.1719,2.7474,0;2.4304,3.7413,0;4.1653,3.7526,0;4.1932,-.0068,0;3.3076,2.2443,0;3.319,.4943,0;2.4555,-.0157,0;3.2945,4.2546,0;2.4608,-1.0213,0;4.1983,-1.0124,0;1.7303,.7145,0;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;;-.0051,-1.0107,0;5.9289,-1.0035,0;5.0672,-2.5091,0;6.8013,-1.5027,0;5.9396,-3.0084,0;9.5163,-2.0147,0;8.5325,-2.1939,0;3.3293,-1.517,0;5.0662,-1.5091,0;6.8109,-2.5076,0;3.288,5.2546,0;2.0059,2.4827,0;4.6061,2.4996,0;1.995,3.9872,0;4.5975,4.0041,0;4.6252,.245,0;1.6014,1.1976,0;2.1639,.9635,0;2.172,-1.9882,0;1.6072,-2.2174,0;.2873,.9655,0;.8497,1.1973,0;.8356,-2.2091,0;.2756,-1.9739,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;5.6054,-.6223,0;6.2485,-.6189,0;4.8976,-2.9795,0;4.5747,-2.4232,0;6.9696,-1.0319,0;7.2943,-1.5858,0;6.2609,-3.3914,0;5.6189,-3.392,0;9.4267,-1.5228,0;9.606,-2.5066,0;10.0082,-1.925,0;8.6222,-2.6858,0;8.4429,-1.702,0;6.9828,-2.9772,0;

Duplicates DB09223_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09223_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09223_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09223_p7.sdf

Formula	C₂₃H₃₁FN₃
MW	368.52
InChIKey	XVGOZDAJGBALKS-FKNHZULNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.9057
PSA	20.57
MR	118.707
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.35998
PM7_Total_Energy_ev	-4261.52412
PM7_Electronic_Energy_ev	-37199.32155
PM7_Dipole_Debye	22.15303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.287
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	396.37
PM7_COSMO_Volue_cubic_ang	471.5
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	11.287
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-7.536
PM7_Electronigativity_ev	7.536
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	7.570154092242069
OPENEYE_Name	2-(4-ethylpiperazin-4-ium-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILES	c1cc(ccc1c2cc(nc3c2CCCCCC3)N4CC[NH+](CC4)CC)F
Canonical_SMILES	CC[NH+]1CCN(CC1)c1nc2CCCCCCc2c(c1)c1ccc(cc1)F
InChI	1/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/p+1/fC23H31FN3/h26H/q+1
InChI_3D	1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/p+1
AuxInfo	1/1/N:22,23,16,17,14,15,12,13,1,2,3,4,20,21,18,19,5,6,9,8,7,10,11,27,24,26,25/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;s7;s3d4;d8;s5;s8;s10;s12;s13;s14;s15s16;;;s18;s19;;s22;s10d11;s11s18s19;s20s21s23;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;/rC:2.4369,2.7361,0;4.1719,2.7474,0;2.4304,3.7413,0;4.1653,3.7526,0;4.1932,-.0068,0;3.3076,2.2443,0;3.319,.4943,0;2.4555,-.0157,0;3.2945,4.2546,0;2.4608,-1.0213,0;4.1983,-1.0124,0;1.7303,.7145,0;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;;-.0051,-1.0107,0;5.9289,-1.0035,0;5.0672,-2.5091,0;6.8013,-1.5027,0;5.9396,-3.0084,0;9.5163,-2.0147,0;8.5325,-2.1939,0;3.3293,-1.517,0;5.0662,-1.5091,0;6.8109,-2.5076,0;3.288,5.2546,0;2.0059,2.4827,0;4.6061,2.4996,0;1.995,3.9872,0;4.5975,4.0041,0;4.6252,.245,0;1.6014,1.1976,0;2.1639,.9635,0;2.172,-1.9882,0;1.6072,-2.2174,0;.2873,.9655,0;.8497,1.1973,0;.8356,-2.2091,0;.2756,-1.9739,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;5.6054,-.6223,0;6.2485,-.6189,0;4.8976,-2.9795,0;4.5747,-2.4232,0;6.9696,-1.0319,0;7.2943,-1.5858,0;6.2609,-3.3914,0;5.6189,-3.392,0;9.4267,-1.5228,0;9.606,-2.5066,0;10.0082,-1.925,0;8.6222,-2.6858,0;8.4429,-1.702,0;6.9828,-2.9772,0;
Duplicates	DB09223_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09223_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09223_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09223_p7.sdf