CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14065_p0 (11790)

Formula C₂₇H₃₀F₂N₂O₃

MW 468.55

InChIKey JQSAYKKFZOSZGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 4.7736

PSA 34.17

MR 135.317

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.0277

PM7_Total_Energy_ev -5908.28191

PM7_Electronic_Energy_ev -51354.19567

PM7_Dipole_Debye 2.95883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 478.55

PM7_COSMO_Volue_cubic_ang 568.85

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.3497246168582375

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

SMILES c1cc(c(c(c1CN2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F)OC)OC)OC

Canonical_SMILES COc1c(ccc(c1OC)OC)CN1CCN(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

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

AuxInfo 1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0021,-2.9989,0;-.0001,5.5101,0;1.7349,5.5101,0;3.1149,4.1301,0;3.1149,2.3951,0;-.0023,-3.9989,0;-.0001,6.5153,0;1.7349,6.5153,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-2.4976,0;.8675,-4.5028,0;1.7372,-3.0015,0;1.7417,-4.0066,0;.8674,7.023,0;4.6278,3.2626,0;;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;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.8631,-5.5027,0;2.6025,-2.5002,0;2.607,-4.5079,0;.8674,8.023,0;5.6278,3.2626,0;-.4306,-2.7482,0;-.4327,5.2595,0;2.1676,5.2595,0;2.8643,4.5627,0;2.8643,1.9625,0;-.436,-4.2476,0;-.4338,6.764,0;2.1686,6.764,0;4.3688,4.5638,0;4.3688,1.9614,0;-.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;.3674,3.2626,0;

Duplicates DB14065_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p0.sdf

Formula	C₂₇H₃₀F₂N₂O₃
MW	468.55
InChIKey	JQSAYKKFZOSZGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	4.7736
PSA	34.17
MR	135.317
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.0277
PM7_Total_Energy_ev	-5908.28191
PM7_Electronic_Energy_ev	-51354.19567
PM7_Dipole_Debye	2.95883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	478.55
PM7_COSMO_Volue_cubic_ang	568.85
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.3497246168582375
OPENEYE_Name	1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILES	c1cc(c(c(c1CN2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F)OC)OC)OC
Canonical_SMILES	COc1c(ccc(c1OC)OC)CN1CCN(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
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
AuxInfo	1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0021,-2.9989,0;-.0001,5.5101,0;1.7349,5.5101,0;3.1149,4.1301,0;3.1149,2.3951,0;-.0023,-3.9989,0;-.0001,6.5153,0;1.7349,6.5153,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-2.4976,0;.8675,-4.5028,0;1.7372,-3.0015,0;1.7417,-4.0066,0;.8674,7.023,0;4.6278,3.2626,0;;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;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.8631,-5.5027,0;2.6025,-2.5002,0;2.607,-4.5079,0;.8674,8.023,0;5.6278,3.2626,0;-.4306,-2.7482,0;-.4327,5.2595,0;2.1676,5.2595,0;2.8643,4.5627,0;2.8643,1.9625,0;-.436,-4.2476,0;-.4338,6.764,0;2.1686,6.764,0;4.3688,4.5638,0;4.3688,1.9614,0;-.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;.3674,3.2626,0;
Duplicates	DB14065_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14065_p0.sdf