CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08827_p7 (8461)

Formula C₃₉H₃₈F₆N₃O₂

MW 694.75

InChIKey MBBCVAKAJPKAKM-BTFFHTAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.26

logP 9.316

PSA 62.64

MR 184.264

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.14767

PM7_Total_Energy_ev -9241.94588

PM7_Electronic_Energy_ev -99673.08685

PM7_Dipole_Debye 12.01418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.213

PM7_LUMO_Energy_ev -3.496

PM7_COSMO_Area_square_ang 571.37

PM7_COSMO_Volue_cubic_ang 835.68

PM7_Electron_Affinity_ev 3.496

PM7_Ionization_Energy_ev 11.213

PM7_Energy_Gap_ev 7.717

PM7_Global_Hardness_ev 3.8585

PM7_Global_Softness_ev 0.25916807049371515

PM7_Chemical_Potential_ev -7.3545

PM7_Electronigativity_ev 7.3545

PM7_Back_Donation_Energy_ev -0.964625

PM7_Electrophilicity_ev 7.009028152131657

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

SMILES c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)NC3CC[NH+](CC3)CCCCC4(c5ccccc5-c6c4cccc6)C(=O)NCC(F)(F)F

Canonical_SMILES O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)N[C@@H]1CC[N@H+](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)/p+1/fC39H38F6N3O2/h46-48H/q+1

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)/p+1

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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:2.7135,-4.589,0;-5.4674,8.8345,0;-6.0904,4.5632,0;3.0591,-3.6506,0;-4.4755,9.0057,0;-5.1833,4.1132,0;1.729,-4.7646,0;-5.8176,7.8886,0;-6.1515,5.5732,0;-1.2813,-3.5345,0;-.9767,-5.2426,0;2.4137,-2.88,0;-3.834,8.2312,0;-4.3372,4.6733,0;-2.2709,-3.7111,0;-1.9662,-5.4191,0;-.6392,-4.3012,0;1.0836,-3.9939,0;-5.1715,7.1206,0;-5.3129,6.1307,0;1.4227,-3.0477,0;-4.1796,7.2919,0;-4.4057,5.6808,0;-2.6184,-4.6542,0;.7807,-2.281,0;-2.257,7.391,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.5295,7.5173,0;-3.6028,-4.8298,0;.2978,8.0791,0;0,2.0104,0;1.1236,-1.3417,0;-1.3568,6.9555,0;-.2043,-2.4537,0;-2.3299,8.3884,0;-3.7784,-3.8454,0;-3.4272,-5.8143,0;-4.5873,-5.0054,0;.8596,7.2518,0;-.264,8.9064,0;1.125,8.6409,0;3.0345,-4.9723,0;-5.787,9.2189,0;-6.5072,4.2869,0;3.5517,-3.565,0;-4.3022,9.4747,0;-5.1523,3.6141,0;1.5582,-5.2345,0;-6.3101,7.8029,0;-6.5991,5.796,0;-1.1106,-3.0646,0;-.654,-5.6245,0;2.5866,-2.4108,0;-3.3412,8.3156,0;-3.889,4.4517,0;-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;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.8104,7.9309,0;-.2486,7.1036,0;1.6161,-1.2553,0;-1.3203,6.4568,0;.3221,2.3928,0;

Duplicates DB08827_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p7.sdf

Formula	C₃₉H₃₈F₆N₃O₂
MW	694.75
InChIKey	MBBCVAKAJPKAKM-BTFFHTAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.26
logP	9.316
PSA	62.64
MR	184.264
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.14767
PM7_Total_Energy_ev	-9241.94588
PM7_Electronic_Energy_ev	-99673.08685
PM7_Dipole_Debye	12.01418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.213
PM7_LUMO_Energy_ev	-3.496
PM7_COSMO_Area_square_ang	571.37
PM7_COSMO_Volue_cubic_ang	835.68
PM7_Electron_Affinity_ev	3.496
PM7_Ionization_Energy_ev	11.213
PM7_Energy_Gap_ev	7.717
PM7_Global_Hardness_ev	3.8585
PM7_Global_Softness_ev	0.25916807049371515
PM7_Chemical_Potential_ev	-7.3545
PM7_Electronigativity_ev	7.3545
PM7_Back_Donation_Energy_ev	-0.964625
PM7_Electrophilicity_ev	7.009028152131657
OPENEYE_Name	~{N}-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]fluorene-9-carboxamide
SMILES	c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)NC3CC[NH+](CC3)CCCCC4(c5ccccc5-c6c4cccc6)C(=O)NCC(F)(F)F
Canonical_SMILES	O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)N[C@@H]1CC[N@H+](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)/p+1/fC39H38F6N3O2/h46-48H/q+1
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)/p+1
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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:2.7135,-4.589,0;-5.4674,8.8345,0;-6.0904,4.5632,0;3.0591,-3.6506,0;-4.4755,9.0057,0;-5.1833,4.1132,0;1.729,-4.7646,0;-5.8176,7.8886,0;-6.1515,5.5732,0;-1.2813,-3.5345,0;-.9767,-5.2426,0;2.4137,-2.88,0;-3.834,8.2312,0;-4.3372,4.6733,0;-2.2709,-3.7111,0;-1.9662,-5.4191,0;-.6392,-4.3012,0;1.0836,-3.9939,0;-5.1715,7.1206,0;-5.3129,6.1307,0;1.4227,-3.0477,0;-4.1796,7.2919,0;-4.4057,5.6808,0;-2.6184,-4.6542,0;.7807,-2.281,0;-2.257,7.391,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-.5295,7.5173,0;-3.6028,-4.8298,0;.2978,8.0791,0;0,2.0104,0;1.1236,-1.3417,0;-1.3568,6.9555,0;-.2043,-2.4537,0;-2.3299,8.3884,0;-3.7784,-3.8454,0;-3.4272,-5.8143,0;-4.5873,-5.0054,0;.8596,7.2518,0;-.264,8.9064,0;1.125,8.6409,0;3.0345,-4.9723,0;-5.787,9.2189,0;-6.5072,4.2869,0;3.5517,-3.565,0;-4.3022,9.4747,0;-5.1523,3.6141,0;1.5582,-5.2345,0;-6.3101,7.8029,0;-6.5991,5.796,0;-1.1106,-3.0646,0;-.654,-5.6245,0;2.5866,-2.4108,0;-3.3412,8.3156,0;-3.889,4.4517,0;-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;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.8104,7.9309,0;-.2486,7.1036,0;1.6161,-1.2553,0;-1.3203,6.4568,0;.3221,2.3928,0;
Duplicates	DB08827_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08827_p7.sdf