CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34971 (11394)

Formula C₄₁H₄₉F₂N₈O₉P

MW 866.86

InChIKey NLHJBJQMMYCBTA-CPSAPSETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 17

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 3.7

logP 5.1436

PSA 198.34

MR 225.544

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.68002

PM7_Total_Energy_ev -10951.24997

PM7_Electronic_Energy_ev -110862.53646

PM7_Dipole_Debye 4.9501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 831.33

PM7_COSMO_Volue_cubic_ang 987.15

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 2.551533739615961

OPENEYE_Name [(1~{S},2~{S})-2-[4-[4-[4-[4-[[(3~{R},5~{R})-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]-1-methyl-butyl] 4-phosphonooxybutanoate

SMILES c1cc(cc(c1C2(CC(CO2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)n6cnn(c6=O)C(CC)C(C)OC(=O)CCCOP(=O)(O)O)Cn7cncn7)F)F

Canonical_SMILES CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](OC(=O)CCCOP(=O)(O)O)C

InChI 1/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/f/h54-55H

InChI_3D 1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/t29-,30+,38-,41-/m0/s1

AuxInfo 1/1/N:32,33,37,38,34,10,4,5,2,3,6,7,8,9,1,25,26,27,28,39,11,24,35,29,36,12,13,21,41,30,19,16,17,15,18,14,20,40,23,22,31,59,60,42,43,44,47,48,45,46,49,51,50,52,54,55,56,53,58,57,61/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(54,55,56)/F:32,33,37,38,34,10,4,5,2,3,6,7,8,9,1,25,26,27,28,39,11,24,35,29,36,12,13,21,41,30,19,16,17,15,18,14,20,40,23,22,31,59,60,42,43,44,47,48,45,46,49,51,50,54,55,52,56,53,58,57,61/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(54,55)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d14;;;;;;;s25;s26;;s24s29;s14s24;;;s23;s30;s31;s32;s34;s38;s37;s33s40;s12d13;d12;d21;s13s36s43;s15s21s22;s16s25s26;s17s27s28;s22s40s44;d22;d23;;s29s31;;;s18s35;s23s41;s39;s19;s20;d52s54s55s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s54;s55;/rC:-4.7956,8.8356,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,4.0153,0;1.7349,4.0153,0;-5.7901,8.7301,0;-5.612,7.0041,0;-3.7005,11.5645,0;-2.2222,10.9076,0;-4.2064,8.0212,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;-6.2012,7.8185,0;-4.6116,7.1013,0;1.6769,-5.0977,0;.0592,-5.0968,0;-3.0605,-7.5725,0;-2.4671,7.2059,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9248,7.7078,0;-1.5142,6.898,0;-2.4661,8.2059,0;.9459,-8.6427,0;-2.2835,-6.2824,0;-3.6506,-8.3798,0;.0014,6.023,0;-2.677,9.1834,0;.1385,-8.0526,0;-4.2406,-9.1871,0;-4.8307,-9.9945,0;-.6688,-7.4625,0;-1.4762,-6.8725,0;-2.7212,11.7742,0;-3.8061,10.5685,0;1.3684,-6.0506,0;-2.8879,10.1609,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;.3638,-6.0497,0;-.8913,-4.7861,0;-3.4646,-6.6578,0;-6.601,-12.4165,0;-1.5163,8.5198,0;-5.2035,-12.1993,0;-6.8182,-11.0191,0;.8674,5.523,0;-2.0663,-7.6798,0;-5.4208,-10.8018,0;-7.1961,7.7173,0;-4.0253,6.2912,0;-6.0109,-11.6092,0;-4.592,9.2922,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,4.264,0;2.1686,4.264,0;-6.0832,9.1352,0;-5.8176,6.5483,0;-4.0722,11.8989,0;-1.7248,10.8563,0;2.1524,-4.9433,0;-2.5707,6.7168,0;-2.9644,7.2583,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5534,8.0426,0;-.5533,7.3732,0;-1.7172,6.4411,0;.6508,-9.0464,0;1.2409,-8.239,0;1.3495,-8.9377,0;-2.5786,-6.6861,0;-1.9885,-5.8787,0;-2.6872,-5.9873,0;-4.0542,-8.0848,0;-3.2469,-8.6748,0;.2514,6.456,0;-.2486,5.59,0;-3.1658,9.078,0;-2.1883,9.2888,0;.4336,-7.649,0;-.1565,-8.4563,0;-4.6443,-8.8921,0;-3.837,-9.4822,0;-5.2344,-9.6994,0;-4.427,-10.2895,0;-.9639,-7.8662,0;-1.1811,-6.4688,0;-5.2572,-12.6964,0;-6.7645,-10.522,0;

Duplicates ChEBI34971

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34971.sdf

Formula	C₄₁H₄₉F₂N₈O₉P
MW	866.86
InChIKey	NLHJBJQMMYCBTA-CPSAPSETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	17
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	3.7
logP	5.1436
PSA	198.34
MR	225.544
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.68002
PM7_Total_Energy_ev	-10951.24997
PM7_Electronic_Energy_ev	-110862.53646
PM7_Dipole_Debye	4.9501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	831.33
PM7_COSMO_Volue_cubic_ang	987.15
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	2.551533739615961
OPENEYE_Name	[(1~{S},2~{S})-2-[4-[4-[4-[4-[[(3~{R},5~{R})-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]-1-methyl-butyl] 4-phosphonooxybutanoate
SMILES	c1cc(cc(c1C2(CC(CO2)COc3ccc(cc3)N4CCN(CC4)c5ccc(cc5)n6cnn(c6=O)C(CC)C(C)OC(=O)CCCOP(=O)(O)O)Cn7cncn7)F)F
Canonical_SMILES	CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](OC(=O)CCCOP(=O)(O)O)C
InChI	1/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/f/h54-55H
InChI_3D	1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/t29-,30+,38-,41-/m0/s1
AuxInfo	1/1/N:32,33,37,38,34,10,4,5,2,3,6,7,8,9,1,25,26,27,28,39,11,24,35,29,36,12,13,21,41,30,19,16,17,15,18,14,20,40,23,22,31,59,60,42,43,44,47,48,45,46,49,51,50,52,54,55,56,53,58,57,61/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(54,55,56)/F:32,33,37,38,34,10,4,5,2,3,6,7,8,9,1,25,26,27,28,39,11,24,35,29,36,12,13,21,41,30,19,16,17,15,18,14,20,40,23,22,31,59,60,42,43,44,47,48,45,46,49,51,50,54,55,52,56,53,58,57,61/E:(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(54,55)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;d1;;;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d14;;;;;;;s25;s26;;s24s29;s14s24;;;s23;s30;s31;s32;s34;s38;s37;s33s40;s12d13;d12;d21;s13s36s43;s15s21s22;s16s25s26;s17s27s28;s22s40s44;d22;d23;;s29s31;;;s18s35;s23s41;s39;s19;s20;d52s54s55s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s54;s55;/rC:-4.7956,8.8356,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.0001,3.0101,0;1.7349,3.0101,0;-.0001,4.0153,0;1.7349,4.0153,0;-5.7901,8.7301,0;-5.612,7.0041,0;-3.7005,11.5645,0;-2.2222,10.9076,0;-4.2064,8.0212,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.523,0;-6.2012,7.8185,0;-4.6116,7.1013,0;1.6769,-5.0977,0;.0592,-5.0968,0;-3.0605,-7.5725,0;-2.4671,7.2059,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9248,7.7078,0;-1.5142,6.898,0;-2.4661,8.2059,0;.9459,-8.6427,0;-2.2835,-6.2824,0;-3.6506,-8.3798,0;.0014,6.023,0;-2.677,9.1834,0;.1385,-8.0526,0;-4.2406,-9.1871,0;-4.8307,-9.9945,0;-.6688,-7.4625,0;-1.4762,-6.8725,0;-2.7212,11.7742,0;-3.8061,10.5685,0;1.3684,-6.0506,0;-2.8879,10.1609,0;.8674,-4.508,0;.8674,-.4976,0;.8674,1.5126,0;.3638,-6.0497,0;-.8913,-4.7861,0;-3.4646,-6.6578,0;-6.601,-12.4165,0;-1.5163,8.5198,0;-5.2035,-12.1993,0;-6.8182,-11.0191,0;.8674,5.523,0;-2.0663,-7.6798,0;-5.4208,-10.8018,0;-7.1961,7.7173,0;-4.0253,6.2912,0;-6.0109,-11.6092,0;-4.592,9.2922,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,2.7595,0;2.1676,2.7595,0;-.4338,4.264,0;2.1686,4.264,0;-6.0832,9.1352,0;-5.8176,6.5483,0;-4.0722,11.8989,0;-1.7248,10.8563,0;2.1524,-4.9433,0;-2.5707,6.7168,0;-2.9644,7.2583,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5534,8.0426,0;-.5533,7.3732,0;-1.7172,6.4411,0;.6508,-9.0464,0;1.2409,-8.239,0;1.3495,-8.9377,0;-2.5786,-6.6861,0;-1.9885,-5.8787,0;-2.6872,-5.9873,0;-4.0542,-8.0848,0;-3.2469,-8.6748,0;.2514,6.456,0;-.2486,5.59,0;-3.1658,9.078,0;-2.1883,9.2888,0;.4336,-7.649,0;-.1565,-8.4563,0;-4.6443,-8.8921,0;-3.837,-9.4822,0;-5.2344,-9.6994,0;-4.427,-10.2895,0;-.9639,-7.8662,0;-1.1811,-6.4688,0;-5.2572,-12.6964,0;-6.7645,-10.522,0;
Duplicates	ChEBI34971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34971.sdf