CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12006_t0 (9738)

Formula C₂₆H₂₆F₆N₄O₃

MW 556.52

InChIKey AYOUDDAETNMCBW-OTPVEJHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 4.9372

PSA 104.86

MR 137.302

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.65323

PM7_Total_Energy_ev -7971.2621

PM7_Electronic_Energy_ev -70077.51499

PM7_Dipole_Debye 8.10076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 499.88

PM7_COSMO_Volue_cubic_ang 620.09

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 3.2339456080677884

OPENEYE_Name (2~{S},3~{R})-~{N}'-[(3~{S})-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)C(CCC(F)(F)F)C(C(=O)N)CCC(F)(F)F

Canonical_SMILES NC(=O)[C@H]([C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)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/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/f/h35H,33H2

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/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/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;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;;;;s14;;;;s19;s20;s15s19;s16s20s23;s21;s22;d13s17;s12s14s18;s15;s16s17;d14;d15;d16;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;s30;/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;6.2321,4.838,0;5.791,2.6458,0;3.7246,1.4039,0;1.6379,3.0716,0;4.8286,4.6642,0;7.1945,2.8196,0;4.04,5.2791,0;7.9832,2.2047,0;5.6173,4.0493,0;6.4059,3.4345,0;3.2514,5.8939,0;8.7718,1.5899,0;3.5069,.4226,0;2.0794,2.1743,0;5.8566,5.7648,0;4.8006,2.784,0;3.5119,3.0868,0;7.2225,4.6998,0;6.1666,1.719,0;3.8662,6.6826,0;2.6365,5.1053,0;2.4627,6.5088,0;8.1569,.8012,0;9.3867,2.3785,0;9.5604,.975,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;4.5212,4.2699,0;5.1361,5.0585,0;7.502,3.2139,0;6.8871,2.4253,0;4.3474,5.6734,0;3.7326,4.8847,0;7.6757,1.8104,0;8.2906,2.599,0;5.3098,3.655,0;6.7133,3.8288,0;5.3614,5.8339,0;6.164,6.1591,0;4.6128,3.2474,0;

Duplicates DB12006_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t0.sdf

Formula	C₂₆H₂₆F₆N₄O₃
MW	556.52
InChIKey	AYOUDDAETNMCBW-OTPVEJHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	4.9372
PSA	104.86
MR	137.302
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.65323
PM7_Total_Energy_ev	-7971.2621
PM7_Electronic_Energy_ev	-70077.51499
PM7_Dipole_Debye	8.10076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	499.88
PM7_COSMO_Volue_cubic_ang	620.09
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	3.2339456080677884
OPENEYE_Name	(2~{S},3~{R})-~{N}'-[(3~{S})-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)C(CCC(F)(F)F)C(C(=O)N)CCC(F)(F)F
Canonical_SMILES	NC(=O)[C@H]([C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)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/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/f/h35H,33H2
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/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/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;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;;;;s14;;;;s19;s20;s15s19;s16s20s23;s21;s22;d13s17;s12s14s18;s15;s16s17;d14;d15;d16;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;s30;/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;6.2321,4.838,0;5.791,2.6458,0;3.7246,1.4039,0;1.6379,3.0716,0;4.8286,4.6642,0;7.1945,2.8196,0;4.04,5.2791,0;7.9832,2.2047,0;5.6173,4.0493,0;6.4059,3.4345,0;3.2514,5.8939,0;8.7718,1.5899,0;3.5069,.4226,0;2.0794,2.1743,0;5.8566,5.7648,0;4.8006,2.784,0;3.5119,3.0868,0;7.2225,4.6998,0;6.1666,1.719,0;3.8662,6.6826,0;2.6365,5.1053,0;2.4627,6.5088,0;8.1569,.8012,0;9.3867,2.3785,0;9.5604,.975,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;4.5212,4.2699,0;5.1361,5.0585,0;7.502,3.2139,0;6.8871,2.4253,0;4.3474,5.6734,0;3.7326,4.8847,0;7.6757,1.8104,0;8.2906,2.599,0;5.3098,3.655,0;6.7133,3.8288,0;5.3614,5.8339,0;6.164,6.1591,0;4.6128,3.2474,0;
Duplicates	DB12006_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12006_t0.sdf