CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106664_p7 (7054)

Formula C₂₃H₂₉N₄O₁₃P

MW 600.48

InChIKey KTGIAVLDZSXKIF-PNJSZKKUNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 17

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -4.96

logP -0.9817

PSA 303.41

MR 139.278

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -551.48834

PM7_Total_Energy_ev -7978.56103

PM7_Electronic_Energy_ev -73933.25621

PM7_Dipole_Debye 24.92339

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.698

PM7_LUMO_Energy_ev 8.047

PM7_COSMO_Area_square_ang 536.01

PM7_COSMO_Volue_cubic_ang 667.87

PM7_Electron_Affinity_ev -8.047

PM7_Ionization_Energy_ev -1.698

PM7_Energy_Gap_ev 6.349

PM7_Global_Hardness_ev 3.1745

PM7_Global_Softness_ev 0.3150102378327296

PM7_Chemical_Potential_ev 4.8725

PM7_Electronigativity_ev -4.8725

PM7_Back_Donation_Energy_ev -0.793625

PM7_Electrophilicity_ev 3.7393693888801387

OPENEYE_Name (4~{R})-4-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoyl]amino]-2-carboxylato-acetyl]amino]-6-[[(1~{S})-1-carboxylato-2-methyl-propyl]amino]-6-oxo-hexanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)[O-])C(C)C)CCC(=O)[O-])C(=O)[O-])[NH3+])OP(=O)([O-])[O-]

Canonical_SMILES O=C(N[C@H](C(=O)O)C(C)C)C[C@H](NC(=O)[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)[NH3+])CCC(=O)O

InChI 1/C23H33N4O13P/c1-11(2)18(22(33)34)26-16(28)10-13(5-8-17(29)30)25-21(32)19(23(35)36)27-20(31)15(24)9-12-3-6-14(7-4-12)40-41(37,38)39/h3-4,6-7,11,13,15,18-19H,5,8-10,24H2,1-2H3,(H,25,32)(H,26,28)(H,27,31)(H,29,30)(H,33,34)(H,35,36)(H2,37,38,39)/p-4/fC23H29N4O13P/h24-27H/q-4

InChI_3D 1S/C23H33N4O13P/c1-11(2)18(22(33)34)26-16(28)10-13(5-8-17(29)30)25-21(32)19(23(35)36)27-20(31)15(24)9-12-3-6-14(7-4-12)40-41(37,38)39/h3-4,6-7,11,13,15,18-19H,5,8-10,24H2,1-2H3,(H,25,32)(H,26,28)(H,27,31)(H,29,30)(H,33,34)(H,35,36)(H2,37,38,39)/p+1/t13-,15+,18+,19-/m1/s1

AuxInfo 1/1/N:13,14,1,2,18,3,4,17,15,16,22,5,23,6,20,7,10,21,19,9,8,12,11,24,27,26,25,28,31,35,30,29,33,37,32,36,34,38,39,40,41/E:(1,2)(3,4)(6,7)(29,30)(33,34)(35,36)(37,38,39)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOO-O-O-O-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s5;s7;s10;s17;s8s11;s9s15;s12;s13s14s21;s16s18;s20;s9s19;s7s21;s8s23;d7;d8;d9;d10;d11;d12;;s10;s11;s12;;;s6;d34s38s39s40;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s27;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-2,0;-3.5,-2.866,0;-1,-2,0;-5,1,0;-2.5,-3.866,0;-8.5,-.134,0;-9.5,-2.134,0;-10.5,-1.134,0;0,-1,0;-6,-2,0;-5,0,0;-5,-1,0;-2.5,-2.866,0;0,-2,0;-8.5,-1.134,0;-9.5,-1.134,0;-5,-2,0;1,-2,0;-1.5,-2.866,0;-7.5,-1.134,0;-4,-2,0;-7.5,-2.866,0;-4,-3.7321,0;-1.5,-1.134,0;-5.866,1.5,0;-1.634,-4.366,0;-9.366,.366,0;-1.7321,4.7604,0;-4.134,1.5,0;-3.366,-4.366,0;-7.634,.366,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,-2.134,0;-10,-2.134,0;-9.5,-2.634,0;-10.5,-1.634,0;-10.5,-.634,0;-11,-1.134,0;.5,-1,0;-.5,-1,0;-6,-2.5,0;-6,-1.5,0;-5.5,0,0;-4.5,0,0;-4.5,-1,0;-5.5,-1,0;-2.5,-2.366,0;0,-2.5,0;-8.5,-1.634,0;-9.5,-.634,0;-5,-2.5,0;1,-2.5,0;1,-1.5,0;-1.25,-3.299,0;-7.25,-.701,0;-3.75,-1.567,0;1.5,-2,0;

Duplicates CHEMBL106664_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p7.sdf

Formula	C₂₃H₂₉N₄O₁₃P
MW	600.48
InChIKey	KTGIAVLDZSXKIF-PNJSZKKUNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	17
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-4.96
logP	-0.9817
PSA	303.41
MR	139.278
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-551.48834
PM7_Total_Energy_ev	-7978.56103
PM7_Electronic_Energy_ev	-73933.25621
PM7_Dipole_Debye	24.92339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.698
PM7_LUMO_Energy_ev	8.047
PM7_COSMO_Area_square_ang	536.01
PM7_COSMO_Volue_cubic_ang	667.87
PM7_Electron_Affinity_ev	-8.047
PM7_Ionization_Energy_ev	-1.698
PM7_Energy_Gap_ev	6.349
PM7_Global_Hardness_ev	3.1745
PM7_Global_Softness_ev	0.3150102378327296
PM7_Chemical_Potential_ev	4.8725
PM7_Electronigativity_ev	-4.8725
PM7_Back_Donation_Energy_ev	-0.793625
PM7_Electrophilicity_ev	3.7393693888801387
OPENEYE_Name	(4~{R})-4-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoyl]amino]-2-carboxylato-acetyl]amino]-6-[[(1~{S})-1-carboxylato-2-methyl-propyl]amino]-6-oxo-hexanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)[O-])C(C)C)CCC(=O)[O-])C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)O)C(C)C)C[C@H](NC(=O)[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)[NH3+])CCC(=O)O
InChI	1/C23H33N4O13P/c1-11(2)18(22(33)34)26-16(28)10-13(5-8-17(29)30)25-21(32)19(23(35)36)27-20(31)15(24)9-12-3-6-14(7-4-12)40-41(37,38)39/h3-4,6-7,11,13,15,18-19H,5,8-10,24H2,1-2H3,(H,25,32)(H,26,28)(H,27,31)(H,29,30)(H,33,34)(H,35,36)(H2,37,38,39)/p-4/fC23H29N4O13P/h24-27H/q-4
InChI_3D	1S/C23H33N4O13P/c1-11(2)18(22(33)34)26-16(28)10-13(5-8-17(29)30)25-21(32)19(23(35)36)27-20(31)15(24)9-12-3-6-14(7-4-12)40-41(37,38)39/h3-4,6-7,11,13,15,18-19H,5,8-10,24H2,1-2H3,(H,25,32)(H,26,28)(H,27,31)(H,29,30)(H,33,34)(H,35,36)(H2,37,38,39)/p+1/t13-,15+,18+,19-/m1/s1
AuxInfo	1/1/N:13,14,1,2,18,3,4,17,15,16,22,5,23,6,20,7,10,21,19,9,8,12,11,24,27,26,25,28,31,35,30,29,33,37,32,36,34,38,39,40,41/E:(1,2)(3,4)(6,7)(29,30)(33,34)(35,36)(37,38,39)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOO-O-O-O-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s5;s7;s10;s17;s8s11;s9s15;s12;s13s14s21;s16s18;s20;s9s19;s7s21;s8s23;d7;d8;d9;d10;d11;d12;;s10;s11;s12;;;s6;d34s38s39s40;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s27;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-2,0;-3.5,-2.866,0;-1,-2,0;-5,1,0;-2.5,-3.866,0;-8.5,-.134,0;-9.5,-2.134,0;-10.5,-1.134,0;0,-1,0;-6,-2,0;-5,0,0;-5,-1,0;-2.5,-2.866,0;0,-2,0;-8.5,-1.134,0;-9.5,-1.134,0;-5,-2,0;1,-2,0;-1.5,-2.866,0;-7.5,-1.134,0;-4,-2,0;-7.5,-2.866,0;-4,-3.7321,0;-1.5,-1.134,0;-5.866,1.5,0;-1.634,-4.366,0;-9.366,.366,0;-1.7321,4.7604,0;-4.134,1.5,0;-3.366,-4.366,0;-7.634,.366,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,-2.134,0;-10,-2.134,0;-9.5,-2.634,0;-10.5,-1.634,0;-10.5,-.634,0;-11,-1.134,0;.5,-1,0;-.5,-1,0;-6,-2.5,0;-6,-1.5,0;-5.5,0,0;-4.5,0,0;-4.5,-1,0;-5.5,-1,0;-2.5,-2.366,0;0,-2.5,0;-8.5,-1.634,0;-9.5,-.634,0;-5,-2.5,0;1,-2.5,0;1,-1.5,0;-1.25,-3.299,0;-7.25,-.701,0;-3.75,-1.567,0;1.5,-2,0;
Duplicates	CHEMBL106664_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p7.sdf