CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03546_s0_p0 (3826)

Formula C₂₂H₃₀F₃N₅O₈

MW 549.51

InChIKey KOLDLUFBEMUZIM-GBNYOFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.6

logP 1.4904

PSA 240.82

MR 131.592

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.68773

PM7_Total_Energy_ev -7798.91381

PM7_Electronic_Energy_ev -68867.34925

PM7_Dipole_Debye 3.09803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 500.64

PM7_COSMO_Volue_cubic_ang 610.97

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 3.2107999126256006

OPENEYE_Name (2~{S})-2-[[4-[(1~{R})-4-[(2~{R},5~{S},6~{S})-2,6-diamino-4-hydroxy-1,2,5,6-tetrahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)butyl]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)C(CCCC2C(=NC(NC2N)N)O)C(C(F)(F)F)(O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@H](C(C(F)(F)F)(O)O)CCC[C@H]1[C@@H](N)N[C@H](N=C1O)N

InChI 1/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/f/h28,31,34-35H

InChI_3D 1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16-,20+/m0/s1

AuxInfo 1/1/N:17,15,18,3,4,1,2,16,14,6,5,11,19,20,9,12,8,7,10,13,21,22,36,37,38,25,26,27,24,23,29,32,28,31,30,33,34,35/E:(4,5)(6,7)(23,24,25)(31,32)(35,36)(37,38)/F:17,15,18,3,4,1,2,16,14,6,5,11,19,20,9,12,8,7,10,13,21,22,36,37,38,25,26,27,24,23,32,29,28,31,33,30,34,35/E:(4,5)(6,7)(23,24,25)(37,38)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7;s11;;s9;s11;s14;s15;s17;s6s18;s10s16;s19;s21;d7s13;s12s13;s12;s13;s8s20;d8;d9;d10;s7;s9;s10;s21;s21;s22;s22;s22;s1;s2;s3;s4;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s25;s25;s26;s26;s27;s31;s32;s33;s34;s35;/rC:-6.0967,-2.2435,0;-4.3878,-2.5432,0;-5.9231,-1.2534,0;-4.2141,-1.5531,0;-5.3282,-2.8834,0;-4.9809,-.9032,0;0,1.0051,0;-5.5009,-3.8683,0;-5.4252,-8.4503,0;-3.922,-5.6681,0;;.8674,-.4976,0;1.7348,1.0051,0;-5.2525,-7.4653,0;-1.7237,.3023,0;-5.0798,-6.4803,0;-2.7087,.475,0;-3.6936,.6478,0;-4.6786,.8205,0;-4.907,-5.4954,0;-4.5059,1.8055,0;-5.4908,1.9782,0;.8674,1.5126,0;1.7348,0,0;1.991,-1.8392,0;2.7193,.8296,0;-4.7343,-4.5104,0;-6.4403,-4.2112,0;-4.6586,-9.0924,0;-3.28,-4.9015,0;-.8675,1.5026,0;-6.3646,-8.7932,0;-3.5792,-6.6075,0;-3.5209,1.6327,0;-4.3331,2.7905,0;-5.6636,.9933,0;-5.3181,2.9632,0;-6.4758,2.151,0;-6.5661,-2.4156,0;-4.0049,-2.8648,0;-6.3073,-.9335,0;-3.7439,-1.383,0;-.1701,-.4702,0;.5464,-.8809,0;1.9076,1.4743,0;-4.76,-7.5517,0;-5.745,-7.3789,0;-1.8101,-.1902,0;-1.6373,.7948,0;-4.5873,-6.5667,0;-5.5722,-6.394,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.78,.1553,0;-3.6073,1.1403,0;-5.1711,.9069,0;-5.3995,-5.409,0;2.1675,-.2506,0;2.4835,-1.7528,0;1.8196,-2.3089,0;3.0414,1.212,0;2.8894,.3594,0;-4.2646,-4.339,0;-.8689,2.0026,0;-6.451,-9.2856,0;-3.0867,-6.6939,0;-3.1998,2.0161,0;-3.8634,2.9619,0;

Duplicates DB03546_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03546_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03546_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03546_s0_p0.sdf

Formula	C₂₂H₃₀F₃N₅O₈
MW	549.51
InChIKey	KOLDLUFBEMUZIM-GBNYOFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.6
logP	1.4904
PSA	240.82
MR	131.592
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.68773
PM7_Total_Energy_ev	-7798.91381
PM7_Electronic_Energy_ev	-68867.34925
PM7_Dipole_Debye	3.09803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	500.64
PM7_COSMO_Volue_cubic_ang	610.97
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	3.2107999126256006
OPENEYE_Name	(2~{S})-2-[[4-[(1~{R})-4-[(2~{R},5~{S},6~{S})-2,6-diamino-4-hydroxy-1,2,5,6-tetrahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)butyl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)C(CCCC2C(=NC(NC2N)N)O)C(C(F)(F)F)(O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@H](C(C(F)(F)F)(O)O)CCC[C@H]1[C@@H](N)N[C@H](N=C1O)N
InChI	1/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/f/h28,31,34-35H
InChI_3D	1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16-,20+/m0/s1
AuxInfo	1/1/N:17,15,18,3,4,1,2,16,14,6,5,11,19,20,9,12,8,7,10,13,21,22,36,37,38,25,26,27,24,23,29,32,28,31,30,33,34,35/E:(4,5)(6,7)(23,24,25)(31,32)(35,36)(37,38)/F:17,15,18,3,4,1,2,16,14,6,5,11,19,20,9,12,8,7,10,13,21,22,36,37,38,25,26,27,24,23,32,29,28,31,33,30,34,35/E:(4,5)(6,7)(23,24,25)(37,38)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7;s11;;s9;s11;s14;s15;s17;s6s18;s10s16;s19;s21;d7s13;s12s13;s12;s13;s8s20;d8;d9;d10;s7;s9;s10;s21;s21;s22;s22;s22;s1;s2;s3;s4;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;s25;s25;s26;s26;s27;s31;s32;s33;s34;s35;/rC:-6.0967,-2.2435,0;-4.3878,-2.5432,0;-5.9231,-1.2534,0;-4.2141,-1.5531,0;-5.3282,-2.8834,0;-4.9809,-.9032,0;0,1.0051,0;-5.5009,-3.8683,0;-5.4252,-8.4503,0;-3.922,-5.6681,0;;.8674,-.4976,0;1.7348,1.0051,0;-5.2525,-7.4653,0;-1.7237,.3023,0;-5.0798,-6.4803,0;-2.7087,.475,0;-3.6936,.6478,0;-4.6786,.8205,0;-4.907,-5.4954,0;-4.5059,1.8055,0;-5.4908,1.9782,0;.8674,1.5126,0;1.7348,0,0;1.991,-1.8392,0;2.7193,.8296,0;-4.7343,-4.5104,0;-6.4403,-4.2112,0;-4.6586,-9.0924,0;-3.28,-4.9015,0;-.8675,1.5026,0;-6.3646,-8.7932,0;-3.5792,-6.6075,0;-3.5209,1.6327,0;-4.3331,2.7905,0;-5.6636,.9933,0;-5.3181,2.9632,0;-6.4758,2.151,0;-6.5661,-2.4156,0;-4.0049,-2.8648,0;-6.3073,-.9335,0;-3.7439,-1.383,0;-.1701,-.4702,0;.5464,-.8809,0;1.9076,1.4743,0;-4.76,-7.5517,0;-5.745,-7.3789,0;-1.8101,-.1902,0;-1.6373,.7948,0;-4.5873,-6.5667,0;-5.5722,-6.394,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.78,.1553,0;-3.6073,1.1403,0;-5.1711,.9069,0;-5.3995,-5.409,0;2.1675,-.2506,0;2.4835,-1.7528,0;1.8196,-2.3089,0;3.0414,1.212,0;2.8894,.3594,0;-4.2646,-4.339,0;-.8689,2.0026,0;-6.451,-9.2856,0;-3.0867,-6.6939,0;-3.1998,2.0161,0;-3.8634,2.9619,0;
Duplicates	DB03546_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03546_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03546_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03546_s0_p0.sdf