CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11912_p7 (9637)

Formula C₂₂H₃₅FN₇O₄

MW 480.56

InChIKey SWHNZGMQMGFQGW-LYUZKUOFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.79

logP 2.249

PSA 124.36

MR 130.435

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.28713

PM7_Total_Energy_ev -6116.37918

PM7_Electronic_Energy_ev -56905.28671

PM7_Dipole_Debye 24.18197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.894

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 472.2

PM7_COSMO_Volue_cubic_ang 573.98

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 10.894

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -7.41

PM7_Electronigativity_ev 7.41

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 7.880037313432836

OPENEYE_Name ~{N}-[(2~{R})-3-[2-[6-[(5~{S},8~{R},9~{a}~{S})-1,3,4,5,6,7,9,9~{a}-octahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]-5-fluoro-2-methyl-pyrimidin-4-yl]hydrazino]-2-(cyclopentylmethyl)-3-oxo-propyl]-~{N}-hydroxy-formamide

SMILES c1(c(nc(nc1NNC(=O)C(CC2CCCC2)CN(C=O)O)C)N3CC[NH+]4CCOCC4C3)F

Canonical_SMILES O=CN(C[C@H](C(=O)NNc1nc(C)nc(c1F)N1CC[N@@H+]2[C@@H](C1)COCC2)CC1CCCC1)O

InChI 1/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/p+1/fC22H35FN7O4/h26-28H/q+1

InChI_3D 1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/p+1/t17-,18+/m1/s1

AuxInfo 1/1/N:19,7,8,9,10,12,11,13,15,20,21,14,16,5,4,17,22,18,1,3,2,6,34,24,23,27,28,26,25,29,30,31,33,32/E:(2,3)(4,5)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;s11;;;s13;;s9s10;s14s16;s4;s17;;s6s20s21;s2d4;d3s4;s2s11s14;s12s13s18;s3;s6s27;s5s21;d5;d6;s15s16;s29;s1;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;s28;s33;s26;/rC:-1.735,.9954,0;-.8675,1.5031,0;-2.6026,1.4927,0;-1.7437,3.0004,0;-6.5513,-1.1286,0;-5.1977,.9775,0;-5.523,5.2579,0;-4.5448,5.4736,0;-5.6224,4.2615,0;-4.0377,4.6065,0;;.868,-.4978,0;2.6026,-.5032,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;-4.7056,3.862,0;1.7374,1.0057,0;-1.7525,4.0003,0;-5.5717,2.3413,0;-6.5615,.6034,0;-6.0666,1.4723,0;-.8676,2.5081,0;-2.6112,2.4927,0;0,1.0057,0;1.736,-.0012,0;-3.4656,.9876,0;-4.3346,1.4825,0;-7.0564,-.2656,0;-7.0462,-1.9976,0;-5.1918,-.0225,0;3.4774,1.0034,0;-8.0564,-.2714,0;-1.7305,-.0045,0;-6.0513,-1.1257,0;-5.5786,5.7548,0;-6.023,5.2549,0;-4.0893,5.6798,0;-4.7026,5.948,0;-6.1121,4.3624,0;-5.7736,3.7849,0;-3.702,4.236,0;-3.6345,4.9022,0;-.1701,-.4702,0;-.4925,.0863,0;1.1888,-.8814,0;.5468,-.881,0;2.9228,-.8872,0;2.2803,-.8855,0;.5458,1.8961,0;1.19,1.8963,0;3.9687,.0821,0;3.6456,-.474,0;2.2833,1.8935,0;2.927,1.8936,0;-4.3,3.5696,0;2.1707,.7562,0;-1.2525,4.0047,0;-2.2525,3.9959,0;-1.7569,4.5003,0;-6.0062,2.5887,0;-5.1372,2.0939,0;-6.996,.8508,0;-6.127,.3559,0;-6.5011,1.7198,0;-3.4627,.4877,0;-4.3375,1.9825,0;-8.3089,.1601,0;1.3037,.25,0;

Duplicates DB11912_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11912_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11912_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11912_p7.sdf

Formula	C₂₂H₃₅FN₇O₄
MW	480.56
InChIKey	SWHNZGMQMGFQGW-LYUZKUOFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.79
logP	2.249
PSA	124.36
MR	130.435
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.28713
PM7_Total_Energy_ev	-6116.37918
PM7_Electronic_Energy_ev	-56905.28671
PM7_Dipole_Debye	24.18197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.894
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	472.2
PM7_COSMO_Volue_cubic_ang	573.98
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	10.894
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-7.41
PM7_Electronigativity_ev	7.41
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	7.880037313432836
OPENEYE_Name	~{N}-[(2~{R})-3-[2-[6-[(5~{S},8~{R},9~{a}~{S})-1,3,4,5,6,7,9,9~{a}-octahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-yl]-5-fluoro-2-methyl-pyrimidin-4-yl]hydrazino]-2-(cyclopentylmethyl)-3-oxo-propyl]-~{N}-hydroxy-formamide
SMILES	c1(c(nc(nc1NNC(=O)C(CC2CCCC2)CN(C=O)O)C)N3CC[NH+]4CCOCC4C3)F
Canonical_SMILES	O=CN(C[C@H](C(=O)NNc1nc(C)nc(c1F)N1CC[N@@H+]2[C@@H](C1)COCC2)CC1CCCC1)O
InChI	1/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/p+1/fC22H35FN7O4/h26-28H/q+1
InChI_3D	1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)/p+1/t17-,18+/m1/s1
AuxInfo	1/1/N:19,7,8,9,10,12,11,13,15,20,21,14,16,5,4,17,22,18,1,3,2,6,34,24,23,27,28,26,25,29,30,31,33,32/E:(2,3)(4,5)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s7;s7;s8;;s11;;;s13;;s9s10;s14s16;s4;s17;;s6s20s21;s2d4;d3s4;s2s11s14;s12s13s18;s3;s6s27;s5s21;d5;d6;s15s16;s29;s1;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;s28;s33;s26;/rC:-1.735,.9954,0;-.8675,1.5031,0;-2.6026,1.4927,0;-1.7437,3.0004,0;-6.5513,-1.1286,0;-5.1977,.9775,0;-5.523,5.2579,0;-4.5448,5.4736,0;-5.6224,4.2615,0;-4.0377,4.6065,0;;.868,-.4978,0;2.6026,-.5032,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;-4.7056,3.862,0;1.7374,1.0057,0;-1.7525,4.0003,0;-5.5717,2.3413,0;-6.5615,.6034,0;-6.0666,1.4723,0;-.8676,2.5081,0;-2.6112,2.4927,0;0,1.0057,0;1.736,-.0012,0;-3.4656,.9876,0;-4.3346,1.4825,0;-7.0564,-.2656,0;-7.0462,-1.9976,0;-5.1918,-.0225,0;3.4774,1.0034,0;-8.0564,-.2714,0;-1.7305,-.0045,0;-6.0513,-1.1257,0;-5.5786,5.7548,0;-6.023,5.2549,0;-4.0893,5.6798,0;-4.7026,5.948,0;-6.1121,4.3624,0;-5.7736,3.7849,0;-3.702,4.236,0;-3.6345,4.9022,0;-.1701,-.4702,0;-.4925,.0863,0;1.1888,-.8814,0;.5468,-.881,0;2.9228,-.8872,0;2.2803,-.8855,0;.5458,1.8961,0;1.19,1.8963,0;3.9687,.0821,0;3.6456,-.474,0;2.2833,1.8935,0;2.927,1.8936,0;-4.3,3.5696,0;2.1707,.7562,0;-1.2525,4.0047,0;-2.2525,3.9959,0;-1.7569,4.5003,0;-6.0062,2.5887,0;-5.1372,2.0939,0;-6.996,.8508,0;-6.127,.3559,0;-6.5011,1.7198,0;-3.4627,.4877,0;-4.3375,1.9825,0;-8.3089,.1601,0;1.3037,.25,0;
Duplicates	DB11912_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11912_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11912_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11912_p7.sdf