CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14065_p7 (11791)

Formula C₂₇H₃₁F₂N₂O₃

MW 469.55

InChIKey JQSAYKKFZOSZGJ-SEOOVUOANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 4.9878

PSA 35.37

MR 136.28

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.47097

PM7_Total_Energy_ev -5915.71237

PM7_Electronic_Energy_ev -52092.49031

PM7_Dipole_Debye 5.48568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.974

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 474.54

PM7_COSMO_Volue_cubic_ang 574.81

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 10.974

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -7.424

PM7_Electronigativity_ev 7.424

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 7.762785352112676

OPENEYE_Name 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-ium

SMILES c1cc(c(c(c1CN2CC[NH+](CC2)C(c3ccc(cc3)F)c4ccc(cc4)F)OC)OC)OC

Canonical_SMILES COc1c(ccc(c1OC)OC)CN1CC[NH+](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3/p+1/fC27H31F2N2O3/h31H/q+1

InChI_3D 1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3/p+1

AuxInfo 1/1/N:23,24,25,2,3,4,5,1,7,8,9,10,6,19,20,21,22,26,11,12,13,17,18,14,27,15,16,33,34,28,29,30,31,32/E:(4,5,6,7)(9,10,11,12)(14,15)(16,17)(19,20)(22,23)(28,29)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s2d3;s4d5;s1;s6;d13;d14s15;s7d8;s9d10;;;s19;s20;;;;s13;s11s12;s19s20s26;s21s22s27;s14s23;s15s24;s16s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;/rC:.0021,-2.9989,0;-2.3715,4.011,0;-1.0446,5.1288,0;.8999,4.9625,0;2.0177,3.6355,0;-.0023,-3.9989,0;-3.0191,4.7798,0;-1.6922,5.8976,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-2.4976,0;.8675,-4.5028,0;1.7372,-3.0015,0;1.7417,-4.0066,0;-2.6827,5.727,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0051,-5.9989,0;3.4692,-2.9989,0;2.6055,-5.5079,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8631,-5.5027,0;2.6025,-2.5002,0;2.607,-4.5079,0;-3.327,6.4918,0;3.3807,5.918,0;-.4306,-2.7482,0;-2.5409,3.5406,0;-.5522,5.2159,0;.4295,5.1319,0;2.1048,3.1432,0;-.436,-4.2476,0;-3.5111,4.6906,0;-1.5207,6.3673,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;-.2532,-5.5648,0;.243,-6.433,0;-.4392,-6.247,0;3.2199,-3.4323,0;3.7186,-2.5655,0;3.9026,-3.2482,0;2.1055,-5.5071,0;3.1055,-5.5086,0;2.6048,-6.0079,0;1.3674,-1.4976,0;.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB14065_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p7.sdf

Formula	C₂₇H₃₁F₂N₂O₃
MW	469.55
InChIKey	JQSAYKKFZOSZGJ-SEOOVUOANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	4.9878
PSA	35.37
MR	136.28
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.47097
PM7_Total_Energy_ev	-5915.71237
PM7_Electronic_Energy_ev	-52092.49031
PM7_Dipole_Debye	5.48568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.974
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	474.54
PM7_COSMO_Volue_cubic_ang	574.81
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	10.974
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-7.424
PM7_Electronigativity_ev	7.424
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	7.762785352112676
OPENEYE_Name	1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-ium
SMILES	c1cc(c(c(c1CN2CC[NH+](CC2)C(c3ccc(cc3)F)c4ccc(cc4)F)OC)OC)OC
Canonical_SMILES	COc1c(ccc(c1OC)OC)CN1CC[NH+](CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3/p+1/fC27H31F2N2O3/h31H/q+1
InChI_3D	1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3/p+1
AuxInfo	1/1/N:23,24,25,2,3,4,5,1,7,8,9,10,6,19,20,21,22,26,11,12,13,17,18,14,27,15,16,33,34,28,29,30,31,32/E:(4,5,6,7)(9,10,11,12)(14,15)(16,17)(19,20)(22,23)(28,29)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;s2d3;s4d5;s1;s6;d13;d14s15;s7d8;s9d10;;;s19;s20;;;;s13;s11s12;s19s20s26;s21s22s27;s14s23;s15s24;s16s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;/rC:.0021,-2.9989,0;-2.3715,4.011,0;-1.0446,5.1288,0;.8999,4.9625,0;2.0177,3.6355,0;-.0023,-3.9989,0;-3.0191,4.7798,0;-1.6922,5.8976,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-2.4976,0;.8675,-4.5028,0;1.7372,-3.0015,0;1.7417,-4.0066,0;-2.6827,5.727,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0051,-5.9989,0;3.4692,-2.9989,0;2.6055,-5.5079,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8631,-5.5027,0;2.6025,-2.5002,0;2.607,-4.5079,0;-3.327,6.4918,0;3.3807,5.918,0;-.4306,-2.7482,0;-2.5409,3.5406,0;-.5522,5.2159,0;.4295,5.1319,0;2.1048,3.1432,0;-.436,-4.2476,0;-3.5111,4.6906,0;-1.5207,6.3673,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;-.2532,-5.5648,0;.243,-6.433,0;-.4392,-6.247,0;3.2199,-3.4323,0;3.7186,-2.5655,0;3.9026,-3.2482,0;2.1055,-5.5071,0;3.1055,-5.5086,0;2.6048,-6.0079,0;1.3674,-1.4976,0;.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB14065_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p7.sdf