CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102643_p0 (2782)

Formula C₁₉H₃₃N₅O₈

MW 459.5

InChIKey XYWBPLHHAZLXAI-AIMIJPCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.08

logP 0.4782

PSA 231.01

MR 111.61

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.97563

PM7_Total_Energy_ev -6076.06481

PM7_Electronic_Energy_ev -54776.16107

PM7_Dipole_Debye 1.70719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 460.05

PM7_COSMO_Volue_cubic_ang 558.02

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 10.103

PM7_Global_Hardness_ev 5.0515

PM7_Global_Softness_ev 0.1979610016826685

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.262875

PM7_Electrophilicity_ev 2.318198579629813

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C(C)C)N)N

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CC(=O)N)CC(=O)O)C

InChI 1/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/f/h22-24,26,31H,20H2

InChI_3D 1S/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/t10-,11-,12-,15-/m0/s1

AuxInfo 1/1/N:7,8,9,10,13,11,12,18,19,14,16,17,1,5,15,2,4,3,6,20,21,23,22,24,25,29,31,26,28,27,30,32/E:(1,2)(3,4)(26,27)(31,32)/F:7,8,9,10,13,11,12,18,19,14,16,17,1,5,15,2,4,3,6,20,21,23,22,24,25,31,29,26,28,27,32,30/E:(1,2)(3,4)/rA:65cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5;;s2s11;s3;s4s12;s6s13;s7s8s13;s9s10s15;s1;s15;s3s14;s2s16;s4s17;d1;d2;d3;d4;d5;d6;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s31;s32;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;-3.866,-2.9641,0;-1.2679,-4.4641,0;-5.7321,-4.4641,0;-3.7321,-6.4641,0;-4.7321,-7.4641,0;2.9641,-1.866,0;3.3301,-3.2321,0;-.5,-.866,0;-2.134,-3.9641,0;-4.7321,-5.4641,0;-1,-1.7321,0;1.5981,-2.2321,0;-3,-3.4641,0;-4.7321,-4.4641,0;-4.7321,-6.4641,0;2.4641,-2.7321,0;-.5,.866,0;1.0981,-3.0981,0;-.134,-2.2321,0;-2.5,-2.5981,0;-4.7321,-3.4641,0;1,0,0;-1,-3.4641,0;.7321,-.7321,0;-3.866,-1.9641,0;-1.2679,-5.4641,0;-6.2321,-5.3301,0;-.4019,-3.9641,0;-6.2321,-3.5981,0;-3.7321,-6.9641,0;-3.7321,-5.9641,0;-3.2321,-6.4641,0;-4.2321,-7.4641,0;-5.2321,-7.4641,0;-4.7321,-7.9641,0;2.5311,-1.616,0;3.3971,-2.116,0;3.2141,-1.433,0;3.5801,-2.799,0;3.0801,-3.6651,0;3.7631,-3.4821,0;-.067,-1.116,0;-.933,-.616,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-4.2321,-5.4641,0;-5.2321,-5.4641,0;-1.433,-1.4821,0;1.8481,-1.799,0;-3.25,-3.8971,0;-4.2321,-4.4641,0;-5.2321,-6.4641,0;2.2141,-3.1651,0;-.25,1.299,0;-1,.866,0;.5981,-3.0981,0;1.3481,-3.5311,0;-.134,-2.7321,0;-2.75,-2.1651,0;-5.1651,-3.2141,0;.0311,-4.2141,0;-6.7321,-3.5981,0;

Duplicates CHEMBL102643_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p0.sdf

Formula	C₁₉H₃₃N₅O₈
MW	459.5
InChIKey	XYWBPLHHAZLXAI-AIMIJPCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.08
logP	0.4782
PSA	231.01
MR	111.61
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.97563
PM7_Total_Energy_ev	-6076.06481
PM7_Electronic_Energy_ev	-54776.16107
PM7_Dipole_Debye	1.70719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	460.05
PM7_COSMO_Volue_cubic_ang	558.02
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	10.103
PM7_Global_Hardness_ev	5.0515
PM7_Global_Softness_ev	0.1979610016826685
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.262875
PM7_Electrophilicity_ev	2.318198579629813
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C(C)C)N)N
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CC(=O)N)CC(=O)O)C
InChI	1/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/f/h22-24,26,31H,20H2
InChI_3D	1S/C19H33N5O8/c1-8(2)5-12(19(31)32)24-17(29)11(7-14(26)27)22-16(28)10(6-13(20)25)23-18(30)15(21)9(3)4/h8-12,15H,5-7,21H2,1-4H3,(H2,20,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)/t10-,11-,12-,15-/m0/s1
AuxInfo	1/1/N:7,8,9,10,13,11,12,18,19,14,16,17,1,5,15,2,4,3,6,20,21,23,22,24,25,29,31,26,28,27,30,32/E:(1,2)(3,4)(26,27)(31,32)/F:7,8,9,10,13,11,12,18,19,14,16,17,1,5,15,2,4,3,6,20,21,23,22,24,25,31,29,26,28,27,32,30/E:(1,2)(3,4)/rA:65cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5;;s2s11;s3;s4s12;s6s13;s7s8s13;s9s10s15;s1;s15;s3s14;s2s16;s4s17;d1;d2;d3;d4;d5;d6;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s31;s32;/rC:;-1.5,-2.5981,0;.7321,-1.7321,0;-3.866,-2.9641,0;-1.2679,-4.4641,0;-5.7321,-4.4641,0;-3.7321,-6.4641,0;-4.7321,-7.4641,0;2.9641,-1.866,0;3.3301,-3.2321,0;-.5,-.866,0;-2.134,-3.9641,0;-4.7321,-5.4641,0;-1,-1.7321,0;1.5981,-2.2321,0;-3,-3.4641,0;-4.7321,-4.4641,0;-4.7321,-6.4641,0;2.4641,-2.7321,0;-.5,.866,0;1.0981,-3.0981,0;-.134,-2.2321,0;-2.5,-2.5981,0;-4.7321,-3.4641,0;1,0,0;-1,-3.4641,0;.7321,-.7321,0;-3.866,-1.9641,0;-1.2679,-5.4641,0;-6.2321,-5.3301,0;-.4019,-3.9641,0;-6.2321,-3.5981,0;-3.7321,-6.9641,0;-3.7321,-5.9641,0;-3.2321,-6.4641,0;-4.2321,-7.4641,0;-5.2321,-7.4641,0;-4.7321,-7.9641,0;2.5311,-1.616,0;3.3971,-2.116,0;3.2141,-1.433,0;3.5801,-2.799,0;3.0801,-3.6651,0;3.7631,-3.4821,0;-.067,-1.116,0;-.933,-.616,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-4.2321,-5.4641,0;-5.2321,-5.4641,0;-1.433,-1.4821,0;1.8481,-1.799,0;-3.25,-3.8971,0;-4.2321,-4.4641,0;-5.2321,-6.4641,0;2.2141,-3.1651,0;-.25,1.299,0;-1,.866,0;.5981,-3.0981,0;1.3481,-3.5311,0;-.134,-2.7321,0;-2.75,-2.1651,0;-5.1651,-3.2141,0;.0311,-4.2141,0;-6.7321,-3.5981,0;
Duplicates	CHEMBL102643_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102643_p0.sdf