CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104853_s0_p7_t0 (5053)

Formula C₂₁H₂₁N₅O₆P

MW 470.4

InChIKey CPBBPFKACUKOLB-KFCWACSBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.45

logP -0.2071

PSA 179.18

MR 125.199

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.1547

PM7_Total_Energy_ev -5710.94967

PM7_Electronic_Energy_ev -48520.95359

PM7_Dipole_Debye 3.31491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.376

PM7_LUMO_Energy_ev -2.189

PM7_COSMO_Area_square_ang 416

PM7_COSMO_Volue_cubic_ang 505.09

PM7_Electron_Affinity_ev 2.189

PM7_Ionization_Energy_ev 5.376

PM7_Energy_Gap_ev 3.187

PM7_Global_Hardness_ev 1.5935

PM7_Global_Softness_ev 0.627549419516787

PM7_Chemical_Potential_ev -3.7825

PM7_Electronigativity_ev 3.7825

PM7_Back_Donation_Energy_ev -0.398375

PM7_Electrophilicity_ev 4.489270866018199

OPENEYE_Name (2~{R})-2-[[2-[(1~{R})-1-(benzimidazol-2-ylium-2-yl)ethyl]-3-methyl-1~{H}-benzimidazol-3-ium-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=c4ccccc4=N3)C)C

Canonical_SMILES OC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2c(c1)n(C)c([nH]2)[C@@H]([C@@H]1N=c2c(=N1)cccc2)C

InChI 1/C21H20N5O6P/c1-11(18-22-13-5-3-4-6-14(13)23-18)19-24-15-8-7-12(9-17(15)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-9,11,16H,10H2,1-2H3,(H3-,25,27,28,29,30,31,32)/p-1/fC21H19N5O6P/h24-25H/q-1

InChI_3D 1S/C21H23N5O6P/c1-11(18-22-13-5-3-4-6-14(13)23-18)19-24-15-8-7-12(9-17(15)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-9,11,16,18,24H,10H2,1-2H3,(H,25,27)(H,28,29)(H2,30,31,32)/t11-,16+/m1/s1

AuxInfo 1/6/N:17,18,8,9,10,11,1,2,3,19,20,4,12,13,5,21,6,14,7,15,16,23,25,22,26,24,27,28,30,29,31,32,33/E:(3,4)(5,6)(13,14)(22,23)(28,29)(30,31,32)/F:m/E:m/CRV:18+1,32-1/rA:52cCCCCCCCCCCCCCC+CCCCCCCNNN+NNOOOO-O-O-PHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;d8;d9;s10;s11s12;;s4;;;;;s7s14s17;s16s19;s5s7;d12s14;s6d7s18;d13s14;s15s21;d15;d16;;s16;;;s19d29s31s32;s1;s2;s3;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s26;s22;/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;9.3216,-1.007,0;9.3216,-.0012,0;8.4536,-1.5149,0;8.4536,.4967,0;7.5856,-1.007,0;7.5856,.0001,0;6.0358,-.5034,0;-.8653,-1.507,0;-1.228,-3.8735,0;5.0357,.4965,0;3.0028,-2.2695,0;-2.5946,-3.5094,0;5.0358,-.5035,0;-1.7292,-3.0082,0;2.6938,.311,0;6.6278,-1.318,0;2.6938,-1.3184,0;6.6278,.3114,0;-.8639,-2.507,0;-1.732,-1.0082,0;-.228,-3.8721,0;-3.9611,-3.1453,0;-1.7268,-4.7403,0;-2.9587,-4.876,0;-4.3252,-4.5119,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.7553,-1.2558,0;9.7543,.2494,0;8.4536,-2.0149,0;8.4539,.9967,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;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;5.0358,-1.0035,0;-1.9799,-2.5756,0;-.4306,-2.7564,0;2.8483,.7865,0;

Duplicates CHEMBL104853_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104853_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104853_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104853_s0_p7_t0.sdf

Formula	C₂₁H₂₁N₅O₆P
MW	470.4
InChIKey	CPBBPFKACUKOLB-KFCWACSBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.45
logP	-0.2071
PSA	179.18
MR	125.199
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.1547
PM7_Total_Energy_ev	-5710.94967
PM7_Electronic_Energy_ev	-48520.95359
PM7_Dipole_Debye	3.31491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.376
PM7_LUMO_Energy_ev	-2.189
PM7_COSMO_Area_square_ang	416
PM7_COSMO_Volue_cubic_ang	505.09
PM7_Electron_Affinity_ev	2.189
PM7_Ionization_Energy_ev	5.376
PM7_Energy_Gap_ev	3.187
PM7_Global_Hardness_ev	1.5935
PM7_Global_Softness_ev	0.627549419516787
PM7_Chemical_Potential_ev	-3.7825
PM7_Electronigativity_ev	3.7825
PM7_Back_Donation_Energy_ev	-0.398375
PM7_Electrophilicity_ev	4.489270866018199
OPENEYE_Name	(2~{R})-2-[[2-[(1~{R})-1-(benzimidazol-2-ylium-2-yl)ethyl]-3-methyl-1~{H}-benzimidazol-3-ium-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=c4ccccc4=N3)C)C
Canonical_SMILES	OC(=O)[C@H](CP(=O)(O)O)NC(=O)c1ccc2c(c1)n(C)c([nH]2)[C@@H]([C@@H]1N=c2c(=N1)cccc2)C
InChI	1/C21H20N5O6P/c1-11(18-22-13-5-3-4-6-14(13)23-18)19-24-15-8-7-12(9-17(15)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-9,11,16H,10H2,1-2H3,(H3-,25,27,28,29,30,31,32)/p-1/fC21H19N5O6P/h24-25H/q-1
InChI_3D	1S/C21H23N5O6P/c1-11(18-22-13-5-3-4-6-14(13)23-18)19-24-15-8-7-12(9-17(15)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-9,11,16,18,24H,10H2,1-2H3,(H,25,27)(H,28,29)(H2,30,31,32)/t11-,16+/m1/s1
AuxInfo	1/6/N:17,18,8,9,10,11,1,2,3,19,20,4,12,13,5,21,6,14,7,15,16,23,25,22,26,24,27,28,30,29,31,32,33/E:(3,4)(5,6)(13,14)(22,23)(28,29)(30,31,32)/F:m/E:m/CRV:18+1,32-1/rA:52cCCCCCCCCCCCCCC+CCCCCCCNNN+NNOOOO-O-O-PHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;d8;d9;s10;s11s12;;s4;;;;;s7s14s17;s16s19;s5s7;d12s14;s6d7s18;d13s14;s15s21;d15;d16;;s16;;;s19d29s31s32;s1;s2;s3;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s26;s22;/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;9.3216,-1.007,0;9.3216,-.0012,0;8.4536,-1.5149,0;8.4536,.4967,0;7.5856,-1.007,0;7.5856,.0001,0;6.0358,-.5034,0;-.8653,-1.507,0;-1.228,-3.8735,0;5.0357,.4965,0;3.0028,-2.2695,0;-2.5946,-3.5094,0;5.0358,-.5035,0;-1.7292,-3.0082,0;2.6938,.311,0;6.6278,-1.318,0;2.6938,-1.3184,0;6.6278,.3114,0;-.8639,-2.507,0;-1.732,-1.0082,0;-.228,-3.8721,0;-3.9611,-3.1453,0;-1.7268,-4.7403,0;-2.9587,-4.876,0;-4.3252,-4.5119,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.7553,-1.2558,0;9.7543,.2494,0;8.4536,-2.0149,0;8.4539,.9967,0;4.5357,.4965,0;5.5357,.4965,0;5.0357,.9965,0;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;5.0358,-1.0035,0;-1.9799,-2.5756,0;-.4306,-2.7564,0;2.8483,.7865,0;
Duplicates	CHEMBL104853_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104853_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104853_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104853_s0_p7_t0.sdf