CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106664_p0 (7053)

Formula C₂₃H₃₃N₄O₁₃P

MW 604.51

InChIKey KTGIAVLDZSXKIF-UWDWWDBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 17

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -5.43

logP 0.4354

PSA 301.79

MR 138.02

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -649.44065

PM7_Total_Energy_ev -8035.52324

PM7_Electronic_Energy_ev -82724.32516

PM7_Dipole_Debye 3.23937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 497.41

PM7_COSMO_Volue_cubic_ang 684.16

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.2805

PM7_Electronigativity_ev 5.2805

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.4556550068162104

OPENEYE_Name (4~{R})-4-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-2-carboxy-acetyl]amino]-6-[[(1~{S})-1-carboxy-2-methyl-propyl]amino]-6-oxo-hexanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)O)C(C)C)CCC(=O)O)C(=O)O)N)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)N)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)/f/h25-27,29,33,35,37-38H

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)/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:13,14,1,2,18,3,4,17,15,16,22,5,23,6,20,7,10,21,19,9,8,12,11,24,27,26,25,28,35,31,30,29,37,33,36,32,38,39,34,40,41/E:(1,2)(3,4)(6,7)(37,38)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.366,-3.634,0;-1.866,-4.5,0;0,-3,0;-3.366,-.634,0;-.866,-5.5,0;-6.232,-5.866,0;-4,-5.7321,0;-4.366,-7.0981,0;0,-1,0;-4.366,-3.634,0;-3.366,-1.634,0;-3.366,-2.634,0;-.866,-4.5,0;0,-2,0;-5.366,-5.366,0;-4.866,-6.2321,0;-3.366,-3.634,0;1,-2,0;-.866,-3.5,0;-5.866,-4.5,0;-2.366,-3.634,0;-5.866,-2.768,0;-2.366,-5.366,0;.866,-3.5,0;-2.5,-.134,0;0,-6,0;-6.232,-6.866,0;-1.7321,4.7604,0;-4.2321,-.134,0;-1.732,-6,0;-7.0981,-5.366,0;-.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;-3.75,-6.1651,0;-3.567,-5.4821,0;-4.25,-5.299,0;-3.933,-6.8481,0;-4.799,-7.3481,0;-4.116,-7.5311,0;-.5,-1,0;.5,-1,0;-4.366,-3.134,0;-4.366,-4.134,0;-2.866,-1.634,0;-3.866,-1.634,0;-2.866,-2.634,0;-3.866,-2.634,0;-.366,-4.5,0;-.5,-2,0;-4.933,-5.116,0;-5.299,-6.4821,0;-3.366,-4.134,0;1.25,-1.567,0;1.25,-2.433,0;-1.299,-3.25,0;-6.366,-4.5,0;-2.116,-3.201,0;-4.2321,.366,0;-1.732,-6.5,0;-7.5311,-5.616,0;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates CHEMBL106664_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p0.sdf

Formula	C₂₃H₃₃N₄O₁₃P
MW	604.51
InChIKey	KTGIAVLDZSXKIF-UWDWWDBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	17
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-5.43
logP	0.4354
PSA	301.79
MR	138.02
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-649.44065
PM7_Total_Energy_ev	-8035.52324
PM7_Electronic_Energy_ev	-82724.32516
PM7_Dipole_Debye	3.23937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	497.41
PM7_COSMO_Volue_cubic_ang	684.16
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.2805
PM7_Electronigativity_ev	5.2805
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.4556550068162104
OPENEYE_Name	(4~{R})-4-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-2-carboxy-acetyl]amino]-6-[[(1~{S})-1-carboxy-2-methyl-propyl]amino]-6-oxo-hexanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)O)C(C)C)CCC(=O)O)C(=O)O)N)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)N)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)/f/h25-27,29,33,35,37-38H
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)/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:13,14,1,2,18,3,4,17,15,16,22,5,23,6,20,7,10,21,19,9,8,12,11,24,27,26,25,28,35,31,30,29,37,33,36,32,38,39,34,40,41/E:(1,2)(3,4)(6,7)(37,38)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5.366,-3.634,0;-1.866,-4.5,0;0,-3,0;-3.366,-.634,0;-.866,-5.5,0;-6.232,-5.866,0;-4,-5.7321,0;-4.366,-7.0981,0;0,-1,0;-4.366,-3.634,0;-3.366,-1.634,0;-3.366,-2.634,0;-.866,-4.5,0;0,-2,0;-5.366,-5.366,0;-4.866,-6.2321,0;-3.366,-3.634,0;1,-2,0;-.866,-3.5,0;-5.866,-4.5,0;-2.366,-3.634,0;-5.866,-2.768,0;-2.366,-5.366,0;.866,-3.5,0;-2.5,-.134,0;0,-6,0;-6.232,-6.866,0;-1.7321,4.7604,0;-4.2321,-.134,0;-1.732,-6,0;-7.0981,-5.366,0;-.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;-3.75,-6.1651,0;-3.567,-5.4821,0;-4.25,-5.299,0;-3.933,-6.8481,0;-4.799,-7.3481,0;-4.116,-7.5311,0;-.5,-1,0;.5,-1,0;-4.366,-3.134,0;-4.366,-4.134,0;-2.866,-1.634,0;-3.866,-1.634,0;-2.866,-2.634,0;-3.866,-2.634,0;-.366,-4.5,0;-.5,-2,0;-4.933,-5.116,0;-5.299,-6.4821,0;-3.366,-4.134,0;1.25,-1.567,0;1.25,-2.433,0;-1.299,-3.25,0;-6.366,-4.5,0;-2.116,-3.201,0;-4.2321,.366,0;-1.732,-6.5,0;-7.5311,-5.616,0;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	CHEMBL106664_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106664_p0.sdf