CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104664_s0_p7_t0 (4845)

Formula C₂₄H₂₀F₂N₆O₁₂P₂

MW 684.4

InChIKey QJKHGHMZYIJTPW-FVODOGIPNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 71

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 18

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -2.5

logP -1.4672

PSA 312.92

MR 155.746

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.43152

PM7_Total_Energy_ev -9128.88435

PM7_Electronic_Energy_ev -78674.57886

PM7_Dipole_Debye 13.15072

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.818

PM7_LUMO_Energy_ev 2.659

PM7_COSMO_Area_square_ang 558.75

PM7_COSMO_Volue_cubic_ang 673.5

PM7_Electron_Affinity_ev -2.659

PM7_Ionization_Energy_ev -1.818

PM7_Energy_Gap_ev 0.841

PM7_Global_Hardness_ev 0.4205

PM7_Global_Softness_ev 2.3781212841854935

PM7_Chemical_Potential_ev 2.2385

PM7_Electronigativity_ev -2.2385

PM7_Back_Donation_Energy_ev -0.105125

PM7_Electrophilicity_ev 5.958242865636147

OPENEYE_Name (2~{R})-2-[[2-[[5-[[(1~{R})-1-carboxylato-2-phosphonato-ethyl]carbamoyl]-3-methyl-1~{H}-benzimidazol-3-ium-2-yl]-difluoro-methyl]benzimidazol-2-ylium-5-carbonyl]amino]-3-phosphonato-propanoate

SMILES c1cc2c(cc1C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4cc(ccc4=N3)C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])(F)F)C

Canonical_SMILES OC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2=N[C@H](N=c2c1)C(c1[nH]c2c(n1C)cc(cc2)C(=O)N[C@H](C(=O)O)CP(=O)(O)O)(F)F

InChI 1/C24H22F2N6O12P2/c1-32-17-7-11(19(34)28-16(21(37)38)9-46(42,43)44)3-5-13(17)31-23(32)24(25,26)22-29-12-4-2-10(6-14(12)30-22)18(33)27-15(20(35)36)8-45(39,40)41/h2-7,15-16H,8-9H2,1H3,(H7-,27,28,33,34,35,36,37,38,39,40,41,42,43,44)/p-4/fC24H18F2N6O12P2/h27-28,31H/q-4

InChI_3D 1S/C24H25F2N6O12P2/c1-32-17-7-11(19(34)28-16(21(37)38)9-46(42,43)44)3-5-13(17)31-23(32)24(25,26)22-29-12-4-2-10(6-14(12)30-22)18(33)27-15(20(35)36)8-45(39,40)41/h2-7,15-16,22,31H,8-9H2,1H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38)(H2,39,40,41)(H2,42,43,44)/t15-,16-,22+/m0/s1

AuxInfo 1/6/N:19,8,1,9,2,10,3,21,20,11,4,13,5,12,23,22,6,16,15,18,17,14,7,24,43,44,30,29,28,26,25,27,32,31,34,38,33,37,36,41,42,35,39,40,46,45/E:(25,26)(35,36)(37,38)(39,40,41)(42,43,44)/F:m/E:m/CRV:22+1,41-1/rA:64cCCCCCCCCCCCCCC+CCCCCCCCCCNNN+NNNOOOOOOO-O-O-O-O-O-FFPPHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;;s17s20;s18s21;s7s14;s5s7;d12s14;s6d7s19;d13s14;s15s22;s16s23;d15;d16;d17;d18;;;s17;s18;;;;;s24;s24;s20d35s39s40;s21d36s41s42;s1;s2;s3;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s23;s29;s30;s25;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;8.5716,-1.0071,0;7.7036,-1.515,0;7.7036,.4966,0;8.5716,-.0013,0;6.8356,0,0;6.8356,-1.0071,0;5.2858,-.5035,0;-.8653,-1.507,0;9.4369,.4999,0;-1.228,-3.8735,0;9.7996,2.8665,0;3.0028,-2.2695,0;-2.5946,-3.5094,0;11.1662,2.5024,0;-1.7292,-3.0082,0;10.3008,2.0011,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,.3113,0;2.6938,-1.3184,0;5.8778,-1.3181,0;-.8639,-2.507,0;9.4355,1.4999,0;-1.732,-1.0082,0;10.3036,.0011,0;-.228,-3.8721,0;8.7996,2.8651,0;-3.9611,-3.1453,0;12.5327,2.1382,0;-1.7268,-4.7403,0;10.2984,3.7332,0;-2.9587,-4.876,0;-4.3252,-4.5119,0;11.5303,3.8689,0;12.8968,3.5048,0;4.2857,.4965,0;4.2859,-1.5035,0;-3.4599,-4.0107,0;12.0315,3.0036,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.0053,-1.2558,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;11.4168,2.0697,0;10.9156,2.935,0;-1.9799,-2.5756,0;10.5515,1.5685,0;-.4306,-2.7564,0;9.0022,1.7493,0;2.8483,.7865,0;

Duplicates CHEMBL104664_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104664_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104664_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104664_s0_p7_t0.sdf

Formula	C₂₄H₂₀F₂N₆O₁₂P₂
MW	684.4
InChIKey	QJKHGHMZYIJTPW-FVODOGIPNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	71
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	18
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-2.5
logP	-1.4672
PSA	312.92
MR	155.746
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.43152
PM7_Total_Energy_ev	-9128.88435
PM7_Electronic_Energy_ev	-78674.57886
PM7_Dipole_Debye	13.15072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.818
PM7_LUMO_Energy_ev	2.659
PM7_COSMO_Area_square_ang	558.75
PM7_COSMO_Volue_cubic_ang	673.5
PM7_Electron_Affinity_ev	-2.659
PM7_Ionization_Energy_ev	-1.818
PM7_Energy_Gap_ev	0.841
PM7_Global_Hardness_ev	0.4205
PM7_Global_Softness_ev	2.3781212841854935
PM7_Chemical_Potential_ev	2.2385
PM7_Electronigativity_ev	-2.2385
PM7_Back_Donation_Energy_ev	-0.105125
PM7_Electrophilicity_ev	5.958242865636147
OPENEYE_Name	(2~{R})-2-[[2-[[5-[[(1~{R})-1-carboxylato-2-phosphonato-ethyl]carbamoyl]-3-methyl-1~{H}-benzimidazol-3-ium-2-yl]-difluoro-methyl]benzimidazol-2-ylium-5-carbonyl]amino]-3-phosphonato-propanoate
SMILES	c1cc2c(cc1C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])[n+](c([nH]2)C([C+]3N=c4cc(ccc4=N3)C(=O)NC(C(=O)[O-])CP(=O)([O-])[O-])(F)F)C
Canonical_SMILES	OC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2=N[C@H](N=c2c1)C(c1[nH]c2c(n1C)cc(cc2)C(=O)N[C@H](C(=O)O)CP(=O)(O)O)(F)F
InChI	1/C24H22F2N6O12P2/c1-32-17-7-11(19(34)28-16(21(37)38)9-46(42,43)44)3-5-13(17)31-23(32)24(25,26)22-29-12-4-2-10(6-14(12)30-22)18(33)27-15(20(35)36)8-45(39,40)41/h2-7,15-16H,8-9H2,1H3,(H7-,27,28,33,34,35,36,37,38,39,40,41,42,43,44)/p-4/fC24H18F2N6O12P2/h27-28,31H/q-4
InChI_3D	1S/C24H25F2N6O12P2/c1-32-17-7-11(19(34)28-16(21(37)38)9-46(42,43)44)3-5-13(17)31-23(32)24(25,26)22-29-12-4-2-10(6-14(12)30-22)18(33)27-15(20(35)36)8-45(39,40)41/h2-7,15-16,22,31H,8-9H2,1H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38)(H2,39,40,41)(H2,42,43,44)/t15-,16-,22+/m0/s1
AuxInfo	1/6/N:19,8,1,9,2,10,3,21,20,11,4,13,5,12,23,22,6,16,15,18,17,14,7,24,43,44,30,29,28,26,25,27,32,31,34,38,33,37,36,41,42,35,39,40,46,45/E:(25,26)(35,36)(37,38)(39,40,41)(42,43,44)/F:m/E:m/CRV:22+1,41-1/rA:64cCCCCCCCCCCCCCC+CCCCCCCCCCNNN+NNNOOOOOOO-O-O-O-O-O-FFPPHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;;s17s20;s18s21;s7s14;s5s7;d12s14;s6d7s19;d13s14;s15s22;s16s23;d15;d16;d17;d18;;;s17;s18;;;;;s24;s24;s20d35s39s40;s21d36s41s42;s1;s2;s3;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s23;s29;s30;s25;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;8.5716,-1.0071,0;7.7036,-1.515,0;7.7036,.4966,0;8.5716,-.0013,0;6.8356,0,0;6.8356,-1.0071,0;5.2858,-.5035,0;-.8653,-1.507,0;9.4369,.4999,0;-1.228,-3.8735,0;9.7996,2.8665,0;3.0028,-2.2695,0;-2.5946,-3.5094,0;11.1662,2.5024,0;-1.7292,-3.0082,0;10.3008,2.0011,0;4.2858,-.5035,0;2.6938,.311,0;5.8778,.3113,0;2.6938,-1.3184,0;5.8778,-1.3181,0;-.8639,-2.507,0;9.4355,1.4999,0;-1.732,-1.0082,0;10.3036,.0011,0;-.228,-3.8721,0;8.7996,2.8651,0;-3.9611,-3.1453,0;12.5327,2.1382,0;-1.7268,-4.7403,0;10.2984,3.7332,0;-2.9587,-4.876,0;-4.3252,-4.5119,0;11.5303,3.8689,0;12.8968,3.5048,0;4.2857,.4965,0;4.2859,-1.5035,0;-3.4599,-4.0107,0;12.0315,3.0036,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.0053,-1.2558,0;7.7036,-2.015,0;7.7039,.9966,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;11.4168,2.0697,0;10.9156,2.935,0;-1.9799,-2.5756,0;10.5515,1.5685,0;-.4306,-2.7564,0;9.0022,1.7493,0;2.8483,.7865,0;
Duplicates	CHEMBL104664_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104664_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104664_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104664_s0_p7_t0.sdf