CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12005_p0 (9736)

Formula C₂₇H₄₁F₂N₅O

MW 489.65

InChIKey VFCRKLWBYMDAED-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.6412

PSA 70.98

MR 137.581

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.80631

PM7_Total_Energy_ev -6028.19447

PM7_Electronic_Energy_ev -55745.30078

PM7_Dipole_Debye 4.04672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 539.23

PM7_COSMO_Volue_cubic_ang 633.72

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 2.33130762014284

OPENEYE_Name (2~{S})-2-[[(2~{S})-6,8-difluorotetralin-2-yl]amino]-~{N}-[1-[2-(2,2-dimethylpropylamino)-1,1-dimethyl-ethyl]imidazol-4-yl]pentanamide

SMILES c1c2c(c(cc1F)F)CC(CC2)NC(C(=O)Nc3cn(cn3)C(C)(C)CNCC(C)(C)C)CCC

Canonical_SMILES CCC[C@@H](C(=O)Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)N[C@H]1CCc2c(C1)c(F)cc(c2)F

InChI 1/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/f/h33H

InChI_3D 1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,11,13,1,2,12,3,23,24,4,5,7,14,6,8,25,9,10,26,27,34,35,32,28,31,30,29,33/E:(2,3,4)(5,6)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s1d2;s2d6;d3;;s5;s6;s11;s12s13;;;;;;;s15;s21;;;s10s22;s16s17s18s23;s19s20s24;d4s9;s3s4s27;s9s10;s14s25;s23s24;d10;s7;s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;/rC:-5.2926,-5.7838,0;-4.3237,-7.2243,0;;1.6196,0,0;-4.4634,-5.222,0;-3.5606,-5.6653,0;-5.227,-6.7822,0;-3.4861,-6.668,0;.3065,-.9519,0;.1232,-2.6742,0;-4.5304,-4.2242,0;-2.7251,-5.1107,0;-3.6974,-3.6622,0;-2.7947,-4.1055,0;1.959,-5.249,0;-2.6983,4.1834,0;-1.3317,3.8195,0;-3.0622,2.8168,0;.8041,2.5907,0;1.8057,1.5922,0;1.1508,-4.6602,0;.3425,-4.0713,0;-1.6956,2.4529,0;-.1943,1.5892,0;-.4657,-3.4825,0;-2.197,3.3182,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-1.0546,-4.2907,0;-1.1943,1.5876,0;1.1175,-2.7801,0;-6.0577,-7.339,0;-2.5879,-7.1077,0;-5.7418,-5.5641,0;-4.291,-7.7232,0;-.4756,.1543,0;2.0953,.1539,0;-4.7334,-3.7672,0;-5.0158,-4.3443,0;-2.5241,-5.5686,0;-2.2396,-4.9912,0;-3.4028,-3.2582,0;-4.0445,-3.3022,0;-2.6559,-3.6251,0;2.2534,-4.8449,0;1.6646,-5.6531,0;2.3631,-5.5435,0;-3.1309,3.9328,0;-2.2657,4.4341,0;-2.949,4.6161,0;-1.5824,4.2521,0;-1.0811,3.3869,0;-.8991,4.0701,0;-2.8116,2.3842,0;-3.3129,3.2495,0;-3.4949,2.5662,0;.3041,2.5899,0;1.3041,2.5915,0;.8034,3.0907,0;1.8049,2.0922,0;1.8064,1.0922,0;2.3057,1.593,0;.8564,-5.0643,0;1.4452,-4.2561,0;.0481,-4.4754,0;.637,-3.6672,0;-2.1283,2.2022,0;-1.263,2.7036,0;-.1936,1.0892,0;-.1951,2.0892,0;-.8698,-3.188,0;-.7795,-1.7072,0;-.8518,-4.7477,0;-1.4437,1.1542,0;

Duplicates DB12005_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p0.sdf

Formula	C₂₇H₄₁F₂N₅O
MW	489.65
InChIKey	VFCRKLWBYMDAED-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.6412
PSA	70.98
MR	137.581
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.80631
PM7_Total_Energy_ev	-6028.19447
PM7_Electronic_Energy_ev	-55745.30078
PM7_Dipole_Debye	4.04672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	539.23
PM7_COSMO_Volue_cubic_ang	633.72
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	2.33130762014284
OPENEYE_Name	(2~{S})-2-[[(2~{S})-6,8-difluorotetralin-2-yl]amino]-~{N}-[1-[2-(2,2-dimethylpropylamino)-1,1-dimethyl-ethyl]imidazol-4-yl]pentanamide
SMILES	c1c2c(c(cc1F)F)CC(CC2)NC(C(=O)Nc3cn(cn3)C(C)(C)CNCC(C)(C)C)CCC
Canonical_SMILES	CCC[C@@H](C(=O)Nc1ncn(c1)C(CNCC(C)(C)C)(C)C)N[C@H]1CCc2c(C1)c(F)cc(c2)F
InChI	1/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/f/h33H
InChI_3D	1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,11,13,1,2,12,3,23,24,4,5,7,14,6,8,25,9,10,26,27,34,35,32,28,31,30,29,33/E:(2,3,4)(5,6)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s1d2;s2d6;d3;;s5;s6;s11;s12s13;;;;;;;s15;s21;;;s10s22;s16s17s18s23;s19s20s24;d4s9;s3s4s27;s9s10;s14s25;s23s24;d10;s7;s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;/rC:-5.2926,-5.7838,0;-4.3237,-7.2243,0;;1.6196,0,0;-4.4634,-5.222,0;-3.5606,-5.6653,0;-5.227,-6.7822,0;-3.4861,-6.668,0;.3065,-.9519,0;.1232,-2.6742,0;-4.5304,-4.2242,0;-2.7251,-5.1107,0;-3.6974,-3.6622,0;-2.7947,-4.1055,0;1.959,-5.249,0;-2.6983,4.1834,0;-1.3317,3.8195,0;-3.0622,2.8168,0;.8041,2.5907,0;1.8057,1.5922,0;1.1508,-4.6602,0;.3425,-4.0713,0;-1.6956,2.4529,0;-.1943,1.5892,0;-.4657,-3.4825,0;-2.197,3.3182,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-1.0546,-4.2907,0;-1.1943,1.5876,0;1.1175,-2.7801,0;-6.0577,-7.339,0;-2.5879,-7.1077,0;-5.7418,-5.5641,0;-4.291,-7.7232,0;-.4756,.1543,0;2.0953,.1539,0;-4.7334,-3.7672,0;-5.0158,-4.3443,0;-2.5241,-5.5686,0;-2.2396,-4.9912,0;-3.4028,-3.2582,0;-4.0445,-3.3022,0;-2.6559,-3.6251,0;2.2534,-4.8449,0;1.6646,-5.6531,0;2.3631,-5.5435,0;-3.1309,3.9328,0;-2.2657,4.4341,0;-2.949,4.6161,0;-1.5824,4.2521,0;-1.0811,3.3869,0;-.8991,4.0701,0;-2.8116,2.3842,0;-3.3129,3.2495,0;-3.4949,2.5662,0;.3041,2.5899,0;1.3041,2.5915,0;.8034,3.0907,0;1.8049,2.0922,0;1.8064,1.0922,0;2.3057,1.593,0;.8564,-5.0643,0;1.4452,-4.2561,0;.0481,-4.4754,0;.637,-3.6672,0;-2.1283,2.2022,0;-1.263,2.7036,0;-.1936,1.0892,0;-.1951,2.0892,0;-.8698,-3.188,0;-.7795,-1.7072,0;-.8518,-4.7477,0;-1.4437,1.1542,0;
Duplicates	DB12005_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12005_p0.sdf