CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13766_p7 (11550)

Formula C₃₀H₃₆F₂N₃O

MW 492.63

InChIKey ZBIAKUMOEKILTF-QARSKPARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.913

PSA 36.78

MR 150.503

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.77937

PM7_Total_Energy_ev -5949.43115

PM7_Electronic_Energy_ev -56039.96207

PM7_Dipole_Debye 9.04016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.696

PM7_LUMO_Energy_ev -3.6

PM7_COSMO_Area_square_ang 496.48

PM7_COSMO_Volue_cubic_ang 628.94

PM7_Electron_Affinity_ev 3.6

PM7_Ionization_Energy_ev 10.696

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -7.148

PM7_Electronigativity_ev 7.148

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 7.200381059751973

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

SMILES c1cc(c(c(c1)C)NC(=O)CN2CC[NH+](CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)C

Canonical_SMILES O=C(Nc1c(C)cccc1C)CN1CC[NH+](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)/p+1/fC30H36F2N3O/h33-34H/q+1

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)/p+1

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;-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;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;.6831,7.5681,0;-5.0688,2.7227,0;.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;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,-2.9976,0;1.4479,8.2124,0;-5.8336,2.0785,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;-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;-.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;-.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;-2.515,5.5278,0;2.1664,-2.7476,0;1.1895,1.895,0;

Duplicates DB13766_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p7.sdf

Formula	C₃₀H₃₆F₂N₃O
MW	492.63
InChIKey	ZBIAKUMOEKILTF-QARSKPARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.913
PSA	36.78
MR	150.503
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.77937
PM7_Total_Energy_ev	-5949.43115
PM7_Electronic_Energy_ev	-56039.96207
PM7_Dipole_Debye	9.04016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.696
PM7_LUMO_Energy_ev	-3.6
PM7_COSMO_Area_square_ang	496.48
PM7_COSMO_Volue_cubic_ang	628.94
PM7_Electron_Affinity_ev	3.6
PM7_Ionization_Energy_ev	10.696
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-7.148
PM7_Electronigativity_ev	7.148
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	7.200381059751973
OPENEYE_Name	2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-4-ium-1-yl]-~{N}-(2,6-dimethylphenyl)acetamide
SMILES	c1cc(c(c(c1)C)NC(=O)CN2CC[NH+](CC2)CCCC(c3ccc(cc3)F)c4ccc(cc4)F)C
Canonical_SMILES	O=C(Nc1c(C)cccc1C)CN1CC[NH+](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)/p+1/fC30H36F2N3O/h33-34H/q+1
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)/p+1
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;-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;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;.6831,7.5681,0;-5.0688,2.7227,0;.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;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,-2.9976,0;1.4479,8.2124,0;-5.8336,2.0785,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;-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;-.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;-.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;-2.515,5.5278,0;2.1664,-2.7476,0;1.1895,1.895,0;
Duplicates	DB13766_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13766_p7.sdf