CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13766_p0 (11549)

Formula C₃₀H₃₅F₂N₃O

MW 491.63

InChIKey ZBIAKUMOEKILTF-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.6988

PSA 35.58

MR 149.541

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.33285

PM7_Total_Energy_ev -5942.05208

PM7_Electronic_Energy_ev -53732.30518

PM7_Dipole_Debye 2.90982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 515.37

PM7_COSMO_Volue_cubic_ang 623.95

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.3938305179517365

OPENEYE_Name 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-~{N}-(2,6-dimethylphenyl)acetamide

SMILES c1cc(c(c(c1)C)NC(=O)CN2CCN(CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)C

Canonical_SMILES O=C(Nc1c(C)cccc1C)CN1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F

InChI 1/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)/f/h33H

InChI_3D 1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)

AuxInfo 1/1/N:24,25,1,27,2,3,28,4,5,6,7,8,9,10,11,29,22,23,20,21,26,14,15,12,13,17,18,30,19,16,35,36,33,32,31,34/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s4d5;s6d7;s2;d3;d14s15;s8d9;s10d11;;;;s20;s21;s14;s15;s19;;s27;s27;s12s13s28;s20s21s26;s22s23s29;s16s19;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;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;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;4.6278,5.5126,0;-2.893,5.5126,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6522,-3.6348,0;3.4684,-4.0079,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,-2.9976,0;5.6278,5.5126,0;-3.893,5.5126,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;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;-.9009,-4.0685,0;-1.0859,-3.3861,0;-.4035,-3.201,0;3.2197,-3.5741,0;3.7171,-4.4416,0;3.9022,-3.7591,0;.3674,-1.4976,0;1.3674,-1.4976,0;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;.8674,6.0126,0;2.1664,-2.7476,0;

Duplicates DB13766_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p0.sdf

Formula	C₃₀H₃₅F₂N₃O
MW	491.63
InChIKey	ZBIAKUMOEKILTF-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.6988
PSA	35.58
MR	149.541
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.33285
PM7_Total_Energy_ev	-5942.05208
PM7_Electronic_Energy_ev	-53732.30518
PM7_Dipole_Debye	2.90982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	515.37
PM7_COSMO_Volue_cubic_ang	623.95
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.3938305179517365
OPENEYE_Name	2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-~{N}-(2,6-dimethylphenyl)acetamide
SMILES	c1cc(c(c(c1)C)NC(=O)CN2CCN(CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)C
Canonical_SMILES	O=C(Nc1c(C)cccc1C)CN1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI	1/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)/f/h33H
InChI_3D	1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)
AuxInfo	1/1/N:24,25,1,27,2,3,28,4,5,6,7,8,9,10,11,29,22,23,20,21,26,14,15,12,13,17,18,30,19,16,35,36,33,32,31,34/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s4d5;s6d7;s2;d3;d14s15;s8d9;s10d11;;;;s20;s21;s14;s15;s19;;s27;s27;s12s13s28;s20s21s26;s22s23s29;s16s19;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;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;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;4.6278,5.5126,0;-2.893,5.5126,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6522,-3.6348,0;3.4684,-4.0079,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,-2.9976,0;5.6278,5.5126,0;-3.893,5.5126,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;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;-.9009,-4.0685,0;-1.0859,-3.3861,0;-.4035,-3.201,0;3.2197,-3.5741,0;3.7171,-4.4416,0;3.9022,-3.7591,0;.3674,-1.4976,0;1.3674,-1.4976,0;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;.8674,6.0126,0;2.1664,-2.7476,0;
Duplicates	DB13766_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p0.sdf