CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13126 (10891)

Formula C₂₆H₂₅F₇N₄O₃

MW 574.51

InChIKey SRJNRAQUSAVENA-NUXYPRQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.64

logP 5.4334

PSA 113.65

MR 137.325

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.07831

PM7_Total_Energy_ev -8423.86309

PM7_Electronic_Energy_ev -72742.18779

PM7_Dipole_Debye 6.22962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 511.38

PM7_COSMO_Volue_cubic_ang 630.95

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -5.386

PM7_Electronigativity_ev 5.386

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 3.4674869710733924

OPENEYE_Name (2~{S},3~{R})-~{N}'-[(3~{S})-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

SMILES c1cc2c(c(c1)C)NC(=O)C(N=C2c3cccc(c3)F)NC(=O)C(CCC(F)(F)F)C(C(=O)N)CCC(F)(F)F

Canonical_SMILES Fc1cccc(c1)C1=N[C@H](NC(=O)[C@@H]([C@@H](C(=O)N)CCC(F)(F)F)CCC(F)(F)F)C(=O)Nc2c1cccc2C

InChI 1/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/f/h36-37H,34H2

InChI_3D 1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1

AuxInfo 1/1/N:18,1,2,5,4,6,3,19,20,21,22,7,10,8,12,23,24,9,11,13,15,17,16,14,25,26,34,35,36,37,38,39,40,29,27,28,30,32,33,31/E:(28,29,30)(31,32,33)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;d5;d9s10;d6s7;s8s9;;;;s14;s10;;;s19;s20;s15s19;s16s20s23;s21;s22;d13s17;s11s14;s15;s16s17;d14;d15;d16;s12;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s29;s30;/rC:;3.5076,-3.2658,0;.9648,-.2906,0;3.4923,-2.2659,0;-.2322,.9784,0;2.6434,-3.7792,0;1.7573,-2.2876,0;2.6215,-1.7742,0;1.6906,.4013,0;.5003,1.6662,0;1.4584,1.3796,0;1.7639,-3.2927,0;2.6022,-.0243,0;3.0873,2.1814,0;6.2321,4.838,0;5.791,2.6458,0;3.7246,1.4039,0;.2707,2.6395,0;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;7.2225,4.6998,0;4.8006,2.784,0;3.5119,3.0868,0;5.8566,5.7648,0;6.1666,1.719,0;.9041,-3.8035,0;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;-.3639,-.3429,0;3.9441,-3.5098,0;1.081,-.7769,0;3.9221,-2.0105,0;-.711,1.1223,0;2.6511,-4.2792,0;1.3219,-2.0417,0;4.1769,1.1908,0;.7574,2.7543,0;.1559,3.1261,0;-.2159,2.5247,0;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;1.8587,2.6229,0;7.4103,4.2364,0;7.53,5.0941,0;4.6128,3.2474,0;

Duplicates DB13126

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13126.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13126.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13126.sdf

Formula	C₂₆H₂₅F₇N₄O₃
MW	574.51
InChIKey	SRJNRAQUSAVENA-NUXYPRQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.64
logP	5.4334
PSA	113.65
MR	137.325
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.07831
PM7_Total_Energy_ev	-8423.86309
PM7_Electronic_Energy_ev	-72742.18779
PM7_Dipole_Debye	6.22962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	511.38
PM7_COSMO_Volue_cubic_ang	630.95
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-5.386
PM7_Electronigativity_ev	5.386
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	3.4674869710733924
OPENEYE_Name	(2~{S},3~{R})-~{N}'-[(3~{S})-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILES	c1cc2c(c(c1)C)NC(=O)C(N=C2c3cccc(c3)F)NC(=O)C(CCC(F)(F)F)C(C(=O)N)CCC(F)(F)F
Canonical_SMILES	Fc1cccc(c1)C1=N[C@H](NC(=O)[C@@H]([C@@H](C(=O)N)CCC(F)(F)F)CCC(F)(F)F)C(=O)Nc2c1cccc2C
InChI	1/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/f/h36-37H,34H2
InChI_3D	1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1
AuxInfo	1/1/N:18,1,2,5,4,6,3,19,20,21,22,7,10,8,12,23,24,9,11,13,15,17,16,14,25,26,34,35,36,37,38,39,40,29,27,28,30,32,33,31/E:(28,29,30)(31,32,33)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;d5;d9s10;d6s7;s8s9;;;;s14;s10;;;s19;s20;s15s19;s16s20s23;s21;s22;d13s17;s11s14;s15;s16s17;d14;d15;d16;s12;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s29;s30;/rC:;3.5076,-3.2658,0;.9648,-.2906,0;3.4923,-2.2659,0;-.2322,.9784,0;2.6434,-3.7792,0;1.7573,-2.2876,0;2.6215,-1.7742,0;1.6906,.4013,0;.5003,1.6662,0;1.4584,1.3796,0;1.7639,-3.2927,0;2.6022,-.0243,0;3.0873,2.1814,0;6.2321,4.838,0;5.791,2.6458,0;3.7246,1.4039,0;.2707,2.6395,0;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;7.2225,4.6998,0;4.8006,2.784,0;3.5119,3.0868,0;5.8566,5.7648,0;6.1666,1.719,0;.9041,-3.8035,0;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;-.3639,-.3429,0;3.9441,-3.5098,0;1.081,-.7769,0;3.9221,-2.0105,0;-.711,1.1223,0;2.6511,-4.2792,0;1.3219,-2.0417,0;4.1769,1.1908,0;.7574,2.7543,0;.1559,3.1261,0;-.2159,2.5247,0;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;1.8587,2.6229,0;7.4103,4.2364,0;7.53,5.0941,0;4.6128,3.2474,0;
Duplicates	DB13126
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13126.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13126.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13126.sdf