CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106588_s0_p7_t0 (6961)

Formula C₂₂H₂₁N₅O₇P

MW 498.41

InChIKey JZMVHWSDKSRMKJ-DOMKSMCWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.72

logP -0.0983

PSA 210.24

MR 130.492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.11208

PM7_Total_Energy_ev -6128.33449

PM7_Electronic_Energy_ev -56452.32624

PM7_Dipole_Debye 19.76832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.059

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 396.81

PM7_COSMO_Volue_cubic_ang 522.49

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 5.059

PM7_Energy_Gap_ev 3.127

PM7_Global_Hardness_ev 1.5635

PM7_Global_Softness_ev 0.6395906619763352

PM7_Chemical_Potential_ev -3.4955

PM7_Electronigativity_ev 3.4955

PM7_Back_Donation_Energy_ev -0.390875

PM7_Electrophilicity_ev 3.907425727534378

OPENEYE_Name (2~{S})-3-[2-[(1~{R})-1-(5-carbamoylbenzimidazol-2-ylium-2-yl)ethyl]-1-methyl-3~{H}-benzimidazol-1-ium-5-yl]-3-oxo-2-(phosphonatomethyl)propanoate

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

Canonical_SMILES OC(=O)[C@H](C(=O)c1ccc2c(c1)[nH]c(n2C)[C@@H]([C@@H]1N=c2c(=N1)ccc(c2)C(=O)N)C)CP(=O)(O)O

InChI 1/C22H20N5O7P/c1-10(20-24-14-5-3-12(19(23)29)8-15(14)25-20)21-26-16-7-11(4-6-17(16)27(21)2)18(28)13(22(30)31)9-35(32,33)34/h3-8,10,13H,9H2,1-2H3,(H4-,23,29,30,31,32,33,34)/p-1/fC22H19N5O7P/h26H,23H2/q-1

InChI_3D 1S/C22H23N5O7P/c1-10(20-24-14-5-3-12(19(23)29)8-15(14)25-20)21-26-16-7-11(4-6-17(16)27(21)2)18(28)13(22(30)31)9-35(32,33)34/h3-8,10,13,20,26H,9H2,1-2H3,(H2,23,29)(H,30,31)(H2,32,33,34)/t10-,13+,20+/m1/s1

AuxInfo 1/6/N:18,19,8,1,9,2,3,10,20,21,4,11,22,13,12,5,6,15,16,14,7,17,27,26,24,23,25,28,29,30,32,31,33,34,35/E:(30,31)(32,33,34)/F:m/E:m/CRV:20+1,34-1/rA:54cCCCCCCCCCCCCCC+CCCCCCCCNNN+NNOOOOO-O-O-PHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;s7s14s18;s15s17s20;s5s7;d12s14;s6d7s19;d13s14;s16;d15;d16;d17;;s17;;;s20d31s33s34;s1;s2;s3;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s27;s27;s23;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;9.3216,-1.007,0;8.4536,-1.5149,0;8.4536,.4967,0;9.3216,-.0012,0;7.5856,.0001,0;7.5856,-1.007,0;6.0358,-.5034,0;-.8653,-1.507,0;10.1869,.5,0;-.8625,-3.507,0;5.0359,-1.5035,0;3.0029,1.262,0;-1.8639,-2.5084,0;5.0358,-.5035,0;-.8639,-2.507,0;2.6938,-1.3184,0;6.6278,.3114,0;2.6938,.311,0;6.6278,-1.318,0;10.1855,1.5,0;-1.732,-1.0082,0;11.0536,.0012,0;-1.7278,-4.0082,0;-2.8625,-3.5098,0;.0042,-4.0058,0;-2.8653,-1.5098,0;-3.8639,-2.5112,0;-2.8639,-2.5098,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.7553,-1.2558,0;8.4536,-2.0149,0;8.4539,.9967,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0359,-2.0035,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.8632,-3.0084,0;-1.8646,-2.0084,0;5.0358,-.0035,0;-.3639,-2.5063,0;9.7522,1.7494,0;10.6182,1.7506,0;2.8483,-1.7939,0;

Duplicates CHEMBL106588_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106588_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106588_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106588_s0_p7_t0.sdf

Formula	C₂₂H₂₁N₅O₇P
MW	498.41
InChIKey	JZMVHWSDKSRMKJ-DOMKSMCWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.72
logP	-0.0983
PSA	210.24
MR	130.492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.11208
PM7_Total_Energy_ev	-6128.33449
PM7_Electronic_Energy_ev	-56452.32624
PM7_Dipole_Debye	19.76832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.059
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	396.81
PM7_COSMO_Volue_cubic_ang	522.49
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	5.059
PM7_Energy_Gap_ev	3.127
PM7_Global_Hardness_ev	1.5635
PM7_Global_Softness_ev	0.6395906619763352
PM7_Chemical_Potential_ev	-3.4955
PM7_Electronigativity_ev	3.4955
PM7_Back_Donation_Energy_ev	-0.390875
PM7_Electrophilicity_ev	3.907425727534378
OPENEYE_Name	(2~{S})-3-[2-[(1~{R})-1-(5-carbamoylbenzimidazol-2-ylium-2-yl)ethyl]-1-methyl-3~{H}-benzimidazol-1-ium-5-yl]-3-oxo-2-(phosphonatomethyl)propanoate
SMILES	c1cc2c(cc1C(=O)C(C(=O)[O-])CP(=O)([O-])[O-])[nH]c([n+]2C)C([C+]3N=c4cc(ccc4=N3)C(=O)N)C
Canonical_SMILES	OC(=O)[C@H](C(=O)c1ccc2c(c1)[nH]c(n2C)[C@@H]([C@@H]1N=c2c(=N1)ccc(c2)C(=O)N)C)CP(=O)(O)O
InChI	1/C22H20N5O7P/c1-10(20-24-14-5-3-12(19(23)29)8-15(14)25-20)21-26-16-7-11(4-6-17(16)27(21)2)18(28)13(22(30)31)9-35(32,33)34/h3-8,10,13H,9H2,1-2H3,(H4-,23,29,30,31,32,33,34)/p-1/fC22H19N5O7P/h26H,23H2/q-1
InChI_3D	1S/C22H23N5O7P/c1-10(20-24-14-5-3-12(19(23)29)8-15(14)25-20)21-26-16-7-11(4-6-17(16)27(21)2)18(28)13(22(30)31)9-35(32,33)34/h3-8,10,13,20,26H,9H2,1-2H3,(H2,23,29)(H,30,31)(H2,32,33,34)/t10-,13+,20+/m1/s1
AuxInfo	1/6/N:18,19,8,1,9,2,3,10,20,21,4,11,22,13,12,5,6,15,16,14,7,17,27,26,24,23,25,28,29,30,32,31,33,34,35/E:(30,31)(32,33,34)/F:m/E:m/CRV:20+1,34-1/rA:54cCCCCCCCCCCCCCC+CCCCCCCCNNN+NNOOOOO-O-O-PHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d8;;s8d10;s10;s9s12;;s4;s11;;;;;s7s14s18;s15s17s20;s5s7;d12s14;s6d7s19;d13s14;s16;d15;d16;d17;;s17;;;s20d31s33s34;s1;s2;s3;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s27;s27;s23;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;9.3216,-1.007,0;8.4536,-1.5149,0;8.4536,.4967,0;9.3216,-.0012,0;7.5856,.0001,0;7.5856,-1.007,0;6.0358,-.5034,0;-.8653,-1.507,0;10.1869,.5,0;-.8625,-3.507,0;5.0359,-1.5035,0;3.0029,1.262,0;-1.8639,-2.5084,0;5.0358,-.5035,0;-.8639,-2.507,0;2.6938,-1.3184,0;6.6278,.3114,0;2.6938,.311,0;6.6278,-1.318,0;10.1855,1.5,0;-1.732,-1.0082,0;11.0536,.0012,0;-1.7278,-4.0082,0;-2.8625,-3.5098,0;.0042,-4.0058,0;-2.8653,-1.5098,0;-3.8639,-2.5112,0;-2.8639,-2.5098,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;9.7553,-1.2558,0;8.4536,-2.0149,0;8.4539,.9967,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0359,-2.0035,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.8632,-3.0084,0;-1.8646,-2.0084,0;5.0358,-.0035,0;-.3639,-2.5063,0;9.7522,1.7494,0;10.6182,1.7506,0;2.8483,-1.7939,0;
Duplicates	CHEMBL106588_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106588_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106588_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106588_s0_p7_t0.sdf