CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12006_t1 (9739)

Formula C₂₆H₂₆F₆N₄O₃

MW 556.52

InChIKey XTPYKLBBPXEPRX-UYLYIRGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 4.937

PSA 107.41

MR 131.124

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.87512

PM7_Total_Energy_ev -7969.89433

PM7_Electronic_Energy_ev -70833.64847

PM7_Dipole_Debye 8.75627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 489.66

PM7_COSMO_Volue_cubic_ang 618.62

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.3522345141065832

OPENEYE_Name (~{N}'~{E},2~{S},3~{R})-~{N}'-(1-methyl-2-oxo-5-phenyl-8,9-dihydro-1,4-benzodiazepin-3-ylidene)-2,3-bis(3,3,3-trifluoropropyl)butanediamide

SMILES c1ccc(cc1)c2c3c(n(c(=O)c(=NC(=O)C(CCC(F)(F)F)C(C(=O)N)CCC(F)(F)F)n2)C)CCC=C3

Canonical_SMILES NC(=O)[C@H]([C@H](C(=O)/N=c1/nc(c2ccccc2)c2c(n(c1=O)C)CCC=C2)CCC(F)(F)F)CCC(F)(F)F

InChI 1/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-5,7-9,16-17H,6,10-14H2,1H3,(H2,33,37)/f/h33H2

InChI_3D 1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-5,7-9,16-17H,6,10-14H2,1H3,(H2,33,37)/b35-22+/t16-,17+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,19,20,21,22,10,23,24,11,12,13,15,17,16,14,25,26,34,35,36,37,38,39,29,27,30,28,32,33,31/E:(3,4)(7,8)(27,28,29)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;s5;d6s7;s8;s9d11;s10s11;;;;s14;;;;s19;s20;s15s19;s16s20s23;s21;s22;d13s17;s12s14s18;s15;s16w17;d14;d15;d16;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;2.6022,-.0243,0;3.0873,2.1814,0;7.098,2.3463,0;5.3846,.9095,0;3.7246,1.4039,0;1.6379,3.0716,0;5.8933,3.087,0;6.5893,.1689,0;5.6612,4.0597,0;6.8214,-.8039,0;6.1253,2.1143,0;6.3573,1.1416,0;5.4292,5.0324,0;7.0534,-1.7766,0;3.5069,.4226,0;2.0794,2.1743,0;7.3834,3.3047,0;4.6973,1.6359,0;3.5119,3.0868,0;7.7853,1.6199,0;5.0992,-.0489,0;6.4019,5.2644,0;4.4565,4.8004,0;5.1972,6.0051,0;6.0807,-2.0086,0;8.0261,-1.5445,0;7.2854,-2.7493,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.6914,.7806,0;-.5063,1.3966,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.0997,1.9654,0;.725,2.1129,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.4069,2.971,0;6.3796,3.203,0;7.0757,.2849,0;6.103,.0528,0;6.1476,4.1757,0;5.1749,3.9437,0;6.335,-.9199,0;7.3077,-.6878,0;5.6389,1.9983,0;6.8437,1.2576,0;7.0398,3.6679,0;7.8698,3.4207,0;

Duplicates DB12006_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t1.sdf

Formula	C₂₆H₂₆F₆N₄O₃
MW	556.52
InChIKey	XTPYKLBBPXEPRX-UYLYIRGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	4.937
PSA	107.41
MR	131.124
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.87512
PM7_Total_Energy_ev	-7969.89433
PM7_Electronic_Energy_ev	-70833.64847
PM7_Dipole_Debye	8.75627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	489.66
PM7_COSMO_Volue_cubic_ang	618.62
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.3522345141065832
OPENEYE_Name	(~{N}'~{E},2~{S},3~{R})-~{N}'-(1-methyl-2-oxo-5-phenyl-8,9-dihydro-1,4-benzodiazepin-3-ylidene)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILES	c1ccc(cc1)c2c3c(n(c(=O)c(=NC(=O)C(CCC(F)(F)F)C(C(=O)N)CCC(F)(F)F)n2)C)CCC=C3
Canonical_SMILES	NC(=O)[C@H]([C@H](C(=O)/N=c1/nc(c2ccccc2)c2c(n(c1=O)C)CCC=C2)CCC(F)(F)F)CCC(F)(F)F
InChI	1/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-5,7-9,16-17H,6,10-14H2,1H3,(H2,33,37)/f/h33H2
InChI_3D	1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-5,7-9,16-17H,6,10-14H2,1H3,(H2,33,37)/b35-22+/t16-,17+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,19,20,21,22,10,23,24,11,12,13,15,17,16,14,25,26,34,35,36,37,38,39,29,27,30,28,32,33,31/E:(3,4)(7,8)(27,28,29)(30,31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;s5;d6s7;s8;s9d11;s10s11;;;;s14;;;;s19;s20;s15s19;s16s20s23;s21;s22;d13s17;s12s14s18;s15;s16w17;d14;d15;d16;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;2.6022,-.0243,0;3.0873,2.1814,0;7.098,2.3463,0;5.3846,.9095,0;3.7246,1.4039,0;1.6379,3.0716,0;5.8933,3.087,0;6.5893,.1689,0;5.6612,4.0597,0;6.8214,-.8039,0;6.1253,2.1143,0;6.3573,1.1416,0;5.4292,5.0324,0;7.0534,-1.7766,0;3.5069,.4226,0;2.0794,2.1743,0;7.3834,3.3047,0;4.6973,1.6359,0;3.5119,3.0868,0;7.7853,1.6199,0;5.0992,-.0489,0;6.4019,5.2644,0;4.4565,4.8004,0;5.1972,6.0051,0;6.0807,-2.0086,0;8.0261,-1.5445,0;7.2854,-2.7493,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.6914,.7806,0;-.5063,1.3966,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.0997,1.9654,0;.725,2.1129,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.4069,2.971,0;6.3796,3.203,0;7.0757,.2849,0;6.103,.0528,0;6.1476,4.1757,0;5.1749,3.9437,0;6.335,-.9199,0;7.3077,-.6878,0;5.6389,1.9983,0;6.8437,1.2576,0;7.0398,3.6679,0;7.8698,3.4207,0;
Duplicates	DB12006_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t1.sdf