CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107629_p0 (8153)

Formula C₂₃H₃₄N₈O₈

MW 550.57

InChIKey HIHMFMRWDHZZTO-VTPPWYHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.49

logP 0.2033

PSA 281.42

MR 136.129

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.83586

PM7_Total_Energy_ev -7138.4619

PM7_Electronic_Energy_ev -69024.39667

PM7_Dipole_Debye 5.01989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 526.35

PM7_COSMO_Volue_cubic_ang 636.78

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 2.0822690591605157

OPENEYE_Name (3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C)O

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CC(=O)O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N

InChI 1/C23H34N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,33H,2-3,8-11H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)(H4,25,26,27)/f/h28-31,35H,24-26H2

InChI_3D 1S/C23H34N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,33H,2-3,8-11H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)(H4,25,26,27)/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:14,18,19,1,2,3,4,20,15,17,16,7,5,6,22,21,23,8,12,9,10,11,13,25,26,27,24,28,29,30,31,32,38,33,37,39,34,35,36/E:(4,5)(6,7)(25,26)(35,36)/F:14,18,19,1,2,3,4,20,15,17,16,7,5,6,22,21,23,8,12,9,10,11,13,25,26,27,24,28,29,30,31,32,38,33,39,37,34,35,36/E:(4,5)(6,7)(25,26)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;s5;s8;s12;;s18;s18;s9s15;s10s19;s11s17;d13s20;s9;s13;s13;s10s16;s7s22;s8s23;s11s21;d7;d8;d9;d10;d11;d12;s6;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.366,-10.366,0;0,-6,0;-1,-2,0;.866,-8.5,0;.866,-3.5,0;2.866,-4.5,0;-2.634,-9.634,0;3.366,-10.366,0;0,-1,0;0,-7,0;1.866,-4.5,0;-.134,-10.5,0;.866,-10.5,0;-1.134,-10.5,0;0,-2,0;.866,-9.5,0;.866,-4.5,0;-2.134,-10.5,0;-1.5,-2.866,0;-3.634,-9.634,0;-2.134,-8.7679,0;0,-8,0;1.866,-9.5,0;.866,-5.5,0;0,-3,0;1.866,-11.2321,0;-.866,-5.5,0;-1.5,-1.134,0;1.7321,-8,0;1.7321,-3,0;3.366,-5.366,0;0,3.0104,0;3.366,-3.634,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,-10.866,0;3.366,-9.866,0;3.866,-10.366,0;.5,-1,0;-.5,-1,0;.5,-7,0;-.5,-7,0;1.866,-5,0;1.866,-4,0;-.134,-11,0;-.134,-10,0;1.366,-10.5,0;.866,-11,0;-1.134,-11,0;-1.134,-10,0;.5,-2,0;.366,-9.5,0;.366,-4.5,0;-1.25,-3.299,0;-2,-2.866,0;-3.884,-10.067,0;-3.884,-9.201,0;-2.384,-8.3349,0;-1.634,-8.7679,0;-.433,-8.25,0;2.116,-9.067,0;1.299,-5.75,0;-.433,-3.25,0;-.433,3.2604,0;3.866,-3.634,0;

Duplicates CHEMBL107629_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p0.sdf

Formula	C₂₃H₃₄N₈O₈
MW	550.57
InChIKey	HIHMFMRWDHZZTO-VTPPWYHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.49
logP	0.2033
PSA	281.42
MR	136.129
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.83586
PM7_Total_Energy_ev	-7138.4619
PM7_Electronic_Energy_ev	-69024.39667
PM7_Dipole_Debye	5.01989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	526.35
PM7_COSMO_Volue_cubic_ang	636.78
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	2.0822690591605157
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C)O
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CC(=O)O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N
InChI	1/C23H34N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,33H,2-3,8-11H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)(H4,25,26,27)/f/h28-31,35H,24-26H2
InChI_3D	1S/C23H34N8O8/c1-12(32)29-15(3-2-8-27-23(25)26)21(38)28-11-18(34)30-17(10-19(35)36)22(39)31-16(20(24)37)9-13-4-6-14(33)7-5-13/h4-7,15-17,33H,2-3,8-11H2,1H3,(H2,24,37)(H,28,38)(H,29,32)(H,30,34)(H,31,39)(H,35,36)(H4,25,26,27)/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:14,18,19,1,2,3,4,20,15,17,16,7,5,6,22,21,23,8,12,9,10,11,13,25,26,27,24,28,29,30,31,32,38,33,37,39,34,35,36/E:(4,5)(6,7)(25,26)(35,36)/F:14,18,19,1,2,3,4,20,15,17,16,7,5,6,22,21,23,8,12,9,10,11,13,25,26,27,24,28,29,30,31,32,38,33,39,37,34,35,36/E:(4,5)(6,7)(25,26)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;s5;s8;s12;;s18;s18;s9s15;s10s19;s11s17;d13s20;s9;s13;s13;s10s16;s7s22;s8s23;s11s21;d7;d8;d9;d10;d11;d12;s6;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.366,-10.366,0;0,-6,0;-1,-2,0;.866,-8.5,0;.866,-3.5,0;2.866,-4.5,0;-2.634,-9.634,0;3.366,-10.366,0;0,-1,0;0,-7,0;1.866,-4.5,0;-.134,-10.5,0;.866,-10.5,0;-1.134,-10.5,0;0,-2,0;.866,-9.5,0;.866,-4.5,0;-2.134,-10.5,0;-1.5,-2.866,0;-3.634,-9.634,0;-2.134,-8.7679,0;0,-8,0;1.866,-9.5,0;.866,-5.5,0;0,-3,0;1.866,-11.2321,0;-.866,-5.5,0;-1.5,-1.134,0;1.7321,-8,0;1.7321,-3,0;3.366,-5.366,0;0,3.0104,0;3.366,-3.634,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,-10.866,0;3.366,-9.866,0;3.866,-10.366,0;.5,-1,0;-.5,-1,0;.5,-7,0;-.5,-7,0;1.866,-5,0;1.866,-4,0;-.134,-11,0;-.134,-10,0;1.366,-10.5,0;.866,-11,0;-1.134,-11,0;-1.134,-10,0;.5,-2,0;.366,-9.5,0;.366,-4.5,0;-1.25,-3.299,0;-2,-2.866,0;-3.884,-10.067,0;-3.884,-9.201,0;-2.384,-8.3349,0;-1.634,-8.7679,0;-.433,-8.25,0;2.116,-9.067,0;1.299,-5.75,0;-.433,-3.25,0;-.433,3.2604,0;3.866,-3.634,0;
Duplicates	CHEMBL107629_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107629_p0.sdf