CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08827_p0 (8460)

Formula C₃₉H₃₇F₆N₃O₂

MW 693.74

InChIKey MBBCVAKAJPKAKM-ZZNLRWNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.26

logP 9.1018

PSA 61.44

MR 183.301

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.22959

PM7_Total_Energy_ev -9234.36526

PM7_Electronic_Energy_ev -98253.91872

PM7_Dipole_Debye 3.56464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 574.23

PM7_COSMO_Volue_cubic_ang 839.58

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.057808804161728

OPENEYE_Name ~{N}-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1-piperidyl]butyl]fluorene-9-carboxamide

SMILES c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)NC3CCN(CC3)CCCCC4(c5ccccc5-c6c4cccc6)C(=O)NCC(F)(F)F

Canonical_SMILES O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)NC1CCN(CC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2c1cccc2

InChI 1/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)/f/h46-47H

InChI_3D 1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)

AuxInfo 1/1/N:1,4,2,3,5,6,34,35,7,8,9,12,13,14,10,11,15,16,27,28,33,36,29,30,37,17,24,31,18,19,20,21,22,23,25,26,32,39,38,48,49,50,45,46,47,42,41,40,43,44/E:(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)(19,20)(23,24)(30,31)(33,34)(40,41,42)(43,44,45)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;;s4;s5;s6;d10;s11;s10d11;d7s17;d8;d9s19;d12s18;d13s19;d14s20;s15d16;s21;;;;s27;s28;s27s28;s22s23s26;s32;s33;s34;s35;;s24;s37;s29s30s36;s25s31;s26s37;d25;d26;s38;s38;s38;s39;s39;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s42;/rC:2.7135,-4.589,0;.2154,10.0019,0;-3.0131,7.1367,0;3.0591,-3.6506,0;1.0842,9.4938,0;-2.6093,6.2081,0;1.729,-4.7646,0;-.6618,9.5042,0;-2.4091,7.9485,0;-1.2813,-3.5345,0;-.9767,-5.2426,0;2.4137,-2.88,0;1.0758,8.4881,0;-1.6013,6.0914,0;-2.2709,-3.7111,0;-1.9662,-5.4191,0;-.6392,-4.3012,0;1.0836,-3.9939,0;-.6625,8.5005,0;-1.4086,7.8346,0;1.4227,-3.0477,0;.2063,7.9925,0;-1.0046,6.906,0;-2.6184,-4.6542,0;.7807,-2.281,0;1.7406,6.8295,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;3.1431,5.8131,0;-3.6028,-4.8298,0;4.1377,5.7097,0;0,2.0104,0;1.1236,-1.3417,0;2.1484,5.9165,0;-.2043,-2.4537,0;2.3275,7.6392,0;-3.7784,-3.8454,0;-3.4272,-5.8143,0;-4.5873,-5.0054,0;4.0344,4.7151,0;4.2411,6.7044,0;5.1324,5.6064,0;3.0345,-4.9723,0;.2186,10.5019,0;-3.5098,7.1939,0;3.5517,-3.565,0;1.519,9.7408,0;-2.9071,5.8065,0;1.5582,-5.2345,0;-1.0938,9.7559,0;-2.6079,8.4073,0;-1.1106,-3.0646,0;-.654,-5.6245,0;2.5866,-2.4108,0;1.5071,8.2351,0;-1.4013,5.6331,0;-2.5919,-3.3277,0;-2.1349,-5.8898,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.1948,6.3104,0;3.0914,5.3158,0;1.6161,-1.2553,0;1.855,5.5116,0;

Duplicates DB08827_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p0.sdf

Formula	C₃₉H₃₇F₆N₃O₂
MW	693.74
InChIKey	MBBCVAKAJPKAKM-ZZNLRWNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.26
logP	9.1018
PSA	61.44
MR	183.301
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.22959
PM7_Total_Energy_ev	-9234.36526
PM7_Electronic_Energy_ev	-98253.91872
PM7_Dipole_Debye	3.56464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	574.23
PM7_COSMO_Volue_cubic_ang	839.58
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.057808804161728
OPENEYE_Name	~{N}-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1-piperidyl]butyl]fluorene-9-carboxamide
SMILES	c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)NC3CCN(CC3)CCCCC4(c5ccccc5-c6c4cccc6)C(=O)NCC(F)(F)F
Canonical_SMILES	O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)NC1CCN(CC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2c1cccc2
InChI	1/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)/f/h46-47H
InChI_3D	1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)
AuxInfo	1/1/N:1,4,2,3,5,6,34,35,7,8,9,12,13,14,10,11,15,16,27,28,33,36,29,30,37,17,24,31,18,19,20,21,22,23,25,26,32,39,38,48,49,50,45,46,47,42,41,40,43,44/E:(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)(19,20)(23,24)(30,31)(33,34)(40,41,42)(43,44,45)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;;s4;s5;s6;d10;s11;s10d11;d7s17;d8;d9s19;d12s18;d13s19;d14s20;s15d16;s21;;;;s27;s28;s27s28;s22s23s26;s32;s33;s34;s35;;s24;s37;s29s30s36;s25s31;s26s37;d25;d26;s38;s38;s38;s39;s39;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s42;/rC:2.7135,-4.589,0;.2154,10.0019,0;-3.0131,7.1367,0;3.0591,-3.6506,0;1.0842,9.4938,0;-2.6093,6.2081,0;1.729,-4.7646,0;-.6618,9.5042,0;-2.4091,7.9485,0;-1.2813,-3.5345,0;-.9767,-5.2426,0;2.4137,-2.88,0;1.0758,8.4881,0;-1.6013,6.0914,0;-2.2709,-3.7111,0;-1.9662,-5.4191,0;-.6392,-4.3012,0;1.0836,-3.9939,0;-.6625,8.5005,0;-1.4086,7.8346,0;1.4227,-3.0477,0;.2063,7.9925,0;-1.0046,6.906,0;-2.6184,-4.6542,0;.7807,-2.281,0;1.7406,6.8295,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;3.1431,5.8131,0;-3.6028,-4.8298,0;4.1377,5.7097,0;0,2.0104,0;1.1236,-1.3417,0;2.1484,5.9165,0;-.2043,-2.4537,0;2.3275,7.6392,0;-3.7784,-3.8454,0;-3.4272,-5.8143,0;-4.5873,-5.0054,0;4.0344,4.7151,0;4.2411,6.7044,0;5.1324,5.6064,0;3.0345,-4.9723,0;.2186,10.5019,0;-3.5098,7.1939,0;3.5517,-3.565,0;1.519,9.7408,0;-2.9071,5.8065,0;1.5582,-5.2345,0;-1.0938,9.7559,0;-2.6079,8.4073,0;-1.1106,-3.0646,0;-.654,-5.6245,0;2.5866,-2.4108,0;1.5071,8.2351,0;-1.4013,5.6331,0;-2.5919,-3.3277,0;-2.1349,-5.8898,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.1948,6.3104,0;3.0914,5.3158,0;1.6161,-1.2553,0;1.855,5.5116,0;
Duplicates	DB08827_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p0.sdf