CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106251_p0 (6570)

Formula C₁₇H₃₀N₈O₈

MW 474.47

InChIKey GFOJSWCCTWFSJD-ZWROVRDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -6.7

logP -1.7527

PSA 281.42

MR 110.781

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.47689

PM7_Total_Energy_ev -6347.72368

PM7_Electronic_Energy_ev -60636.60302

PM7_Dipole_Debye 3.40141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 0.338

PM7_COSMO_Area_square_ang 408.29

PM7_COSMO_Volue_cubic_ang 562.14

PM7_Electron_Affinity_ev -0.338

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 9.438

PM7_Global_Hardness_ev 4.719

PM7_Global_Softness_ev 0.21190930281839374

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -1.17975

PM7_Electrophilicity_ev 2.033604683195592

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

SMILES C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)CCCN=C(N)N

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

InChI 1/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)/f/h22-25,29H,18-20H2

InChI_3D 1S/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)/t9-,10+,11+/m1/s1

AuxInfo 1/1/N:8,11,12,13,10,9,14,1,16,17,15,2,6,3,4,5,7,19,20,21,18,22,23,24,25,33,26,27,31,32,28,29,30/E:(19,20)(29,30)/F:8,11,12,13,10,9,14,1,16,17,15,2,6,3,4,5,7,19,20,21,18,22,23,24,25,33,26,27,32,31,28,29,30/E:(19,20)/rA:63cCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;;s11;s11;;s3s14;s4s12;s5s10;d7s13;s3;s7;s7;s4s9;s1s16;s2s17;s5s15;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s32;s33;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,2.866,0;-.634,5.366,0;-.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-.634,6.366,0;.2321,4.866,0;-3,0,0;-.5,.866,0;-5.5,.866,0;-8,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-3,1.7321,0;-8,1.7321,0;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-2,2.866,0;-1,2.866,0;-1,1.866,0;-2,1.866,0;-2,3.866,0;-1,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-1.5,.366,0;-6.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.067,6.616,0;-.201,6.616,0;.6651,5.116,0;.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,3.866,0;-9.433,2.25,0;

Duplicates CHEMBL106251_p0;CHEMBL106629_p0;CHEMBL420106_p0;CHEMBL2111672_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p0.sdf

Formula	C₁₇H₃₀N₈O₈
MW	474.47
InChIKey	GFOJSWCCTWFSJD-ZWROVRDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-6.7
logP	-1.7527
PSA	281.42
MR	110.781
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.47689
PM7_Total_Energy_ev	-6347.72368
PM7_Electronic_Energy_ev	-60636.60302
PM7_Dipole_Debye	3.40141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	0.338
PM7_COSMO_Area_square_ang	408.29
PM7_COSMO_Volue_cubic_ang	562.14
PM7_Electron_Affinity_ev	-0.338
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	9.438
PM7_Global_Hardness_ev	4.719
PM7_Global_Softness_ev	0.21190930281839374
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-1.17975
PM7_Electrophilicity_ev	2.033604683195592
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{R})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)O)CCCN=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](NC(=O)C)CCCN=C(N)N
InChI	1/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)/f/h22-25,29H,18-20H2
InChI_3D	1S/C17H30N8O8/c1-8(27)23-9(3-2-4-21-17(19)20)15(32)22-6-12(28)24-10(5-13(29)30)16(33)25-11(7-26)14(18)31/h9-11,26H,2-7H2,1H3,(H2,18,31)(H,22,32)(H,23,27)(H,24,28)(H,25,33)(H,29,30)(H4,19,20,21)/t9-,10+,11+/m1/s1
AuxInfo	1/1/N:8,11,12,13,10,9,14,1,16,17,15,2,6,3,4,5,7,19,20,21,18,22,23,24,25,33,26,27,31,32,28,29,30/E:(19,20)(29,30)/F:8,11,12,13,10,9,14,1,16,17,15,2,6,3,4,5,7,19,20,21,18,22,23,24,25,33,26,27,32,31,28,29,30/E:(19,20)/rA:63cCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6;;s11;s11;;s3s14;s4s12;s5s10;d7s13;s3;s7;s7;s4s9;s1s16;s2s17;s5s15;d1;d2;d3;d4;d5;d6;s6;s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s32;s33;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,2.866,0;-.634,5.366,0;-.5,-.866,0;-4,0,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,3.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-1.5,4.866,0;-9.866,-1.5,0;-.634,6.366,0;.2321,4.866,0;-3,0,0;-.5,.866,0;-5.5,.866,0;-8,0,0;1,0,0;-5.5,-.866,0;-8.134,-1.5,0;-3,1.7321,0;-8,1.7321,0;-5.634,3.366,0;-7.366,3.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,1.866,0;-7,1.866,0;-2,2.866,0;-1,2.866,0;-1,1.866,0;-2,1.866,0;-2,3.866,0;-1,3.866,0;-9.5,1,0;-8.5,1,0;-9.5,0,0;-1.5,.366,0;-6.5,.366,0;-10.299,-1.25,0;-9.866,-2,0;-1.067,6.616,0;-.201,6.616,0;.6651,5.116,0;.2321,4.366,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,3.866,0;-9.433,2.25,0;
Duplicates	CHEMBL106251_p0;CHEMBL106629_p0;CHEMBL420106_p0;CHEMBL2111672_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106251_p0.sdf