CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104918_p0 (5112)

Formula C₁₆H₃₁N₇O₅

MW 401.47

InChIKey NIYNFIBEISWDIC-CASHAGQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.94

logP -0.0785

PSA 215.02

MR 101.2

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.91988

PM7_Total_Energy_ev -5165.86044

PM7_Electronic_Energy_ev -46927.76106

PM7_Dipole_Debye 6.40172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev 0.609

PM7_COSMO_Area_square_ang 385.4

PM7_COSMO_Volue_cubic_ang 496.28

PM7_Electron_Affinity_ev -0.609

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 9.408

PM7_Global_Hardness_ev 4.704

PM7_Global_Softness_ev 0.21258503401360543

PM7_Chemical_Potential_ev -4.095

PM7_Electronigativity_ev 4.095

PM7_Back_Donation_Energy_ev -1.176

PM7_Electrophilicity_ev 1.782421875

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-5-guanidino-pentanamide

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

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

InChI 1/C16H31N7O5/c1-8(2)12(13(17)26)23-15(28)11(7-24)22-14(27)10(21-9(3)25)5-4-6-20-16(18)19/h8,10-12,24H,4-7H2,1-3H3,(H2,17,26)(H,21,25)(H,22,27)(H,23,28)(H4,18,19,20)/f/h21-23H,17-19H2

InChI_3D 1S/C16H31N7O5/c1-8(2)12(13(17)26)23-15(28)11(7-24)22-14(27)10(21-9(3)25)5-4-6-20-16(18)19/h8,10-12,24H,4-7H2,1-3H3,(H2,17,26)(H,21,25)(H,22,27)(H,23,28)(H4,18,19,20)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:7,8,6,9,10,11,12,16,1,14,15,13,2,3,4,5,18,19,20,17,21,23,22,28,24,25,26,27/E:(1,2)(18,19)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;;s9;s9;;s2;s3s10;s4s12;s7s8s13;d5s11;s2;s5;s5;s1s14;s4s13;s3s15;d1;d2;d3;d4;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;/rC:;-4.866,5.2321,0;-1.5,1.866,0;-3.366,3.366,0;-5,-1,0;-.5,-.866,0;-5.866,3.2321,0;-6.866,4.2321,0;-2.5,-.134,0;-1.5,-.134,0;-3.5,-.134,0;-1.366,3.366,0;-4.866,4.2321,0;-1.5,.866,0;-2.366,3.366,0;-5.866,4.2321,0;-4.5,-.134,0;-4,5.7321,0;-6,-1,0;-4.5,-1.866,0;-.5,.866,0;-3.866,4.2321,0;-2.366,2.366,0;1,0,0;-5.7321,5.7321,0;-.634,2.366,0;-3.866,2.5,0;-.366,3.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.366,3.2321,0;-6.366,3.2321,0;-5.866,2.7321,0;-6.866,4.7321,0;-6.866,3.7321,0;-7.366,4.2321,0;-2.5,.366,0;-2.5,-.634,0;-1.5,-.634,0;-1,-.134,0;-3.5,.366,0;-3.5,-.634,0;-1.366,3.866,0;-1.366,2.866,0;-4.866,3.7321,0;-2,.866,0;-2.366,3.866,0;-5.866,4.7321,0;-3.567,5.4821,0;-4,6.2321,0;-6.25,-.567,0;-6.25,-1.433,0;-4.75,-2.299,0;-4,-1.866,0;-.25,1.299,0;-3.616,4.6651,0;-2.799,2.116,0;-.116,3.799,0;

Duplicates CHEMBL104918_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104918_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104918_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104918_p0.sdf

Formula	C₁₆H₃₁N₇O₅
MW	401.47
InChIKey	NIYNFIBEISWDIC-CASHAGQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.94
logP	-0.0785
PSA	215.02
MR	101.2
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.91988
PM7_Total_Energy_ev	-5165.86044
PM7_Electronic_Energy_ev	-46927.76106
PM7_Dipole_Debye	6.40172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	0.609
PM7_COSMO_Area_square_ang	385.4
PM7_COSMO_Volue_cubic_ang	496.28
PM7_Electron_Affinity_ev	-0.609
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	9.408
PM7_Global_Hardness_ev	4.704
PM7_Global_Softness_ev	0.21258503401360543
PM7_Chemical_Potential_ev	-4.095
PM7_Electronigativity_ev	4.095
PM7_Back_Donation_Energy_ev	-1.176
PM7_Electrophilicity_ev	1.782421875
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-2-[[(1~{S})-1-carbamoyl-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)C)CO)CCCN=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N
InChI	1/C16H31N7O5/c1-8(2)12(13(17)26)23-15(28)11(7-24)22-14(27)10(21-9(3)25)5-4-6-20-16(18)19/h8,10-12,24H,4-7H2,1-3H3,(H2,17,26)(H,21,25)(H,22,27)(H,23,28)(H4,18,19,20)/f/h21-23H,17-19H2
InChI_3D	1S/C16H31N7O5/c1-8(2)12(13(17)26)23-15(28)11(7-24)22-14(27)10(21-9(3)25)5-4-6-20-16(18)19/h8,10-12,24H,4-7H2,1-3H3,(H2,17,26)(H,21,25)(H,22,27)(H,23,28)(H4,18,19,20)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:7,8,6,9,10,11,12,16,1,14,15,13,2,3,4,5,18,19,20,17,21,23,22,28,24,25,26,27/E:(1,2)(18,19)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;;s9;s9;;s2;s3s10;s4s12;s7s8s13;d5s11;s2;s5;s5;s1s14;s4s13;s3s15;d1;d2;d3;d4;s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;/rC:;-4.866,5.2321,0;-1.5,1.866,0;-3.366,3.366,0;-5,-1,0;-.5,-.866,0;-5.866,3.2321,0;-6.866,4.2321,0;-2.5,-.134,0;-1.5,-.134,0;-3.5,-.134,0;-1.366,3.366,0;-4.866,4.2321,0;-1.5,.866,0;-2.366,3.366,0;-5.866,4.2321,0;-4.5,-.134,0;-4,5.7321,0;-6,-1,0;-4.5,-1.866,0;-.5,.866,0;-3.866,4.2321,0;-2.366,2.366,0;1,0,0;-5.7321,5.7321,0;-.634,2.366,0;-3.866,2.5,0;-.366,3.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.366,3.2321,0;-6.366,3.2321,0;-5.866,2.7321,0;-6.866,4.7321,0;-6.866,3.7321,0;-7.366,4.2321,0;-2.5,.366,0;-2.5,-.634,0;-1.5,-.634,0;-1,-.134,0;-3.5,.366,0;-3.5,-.634,0;-1.366,3.866,0;-1.366,2.866,0;-4.866,3.7321,0;-2,.866,0;-2.366,3.866,0;-5.866,4.7321,0;-3.567,5.4821,0;-4,6.2321,0;-6.25,-.567,0;-6.25,-1.433,0;-4.75,-2.299,0;-4,-1.866,0;-.25,1.299,0;-3.616,4.6651,0;-2.799,2.116,0;-.116,3.799,0;
Duplicates	CHEMBL104918_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104918_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104918_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104918_p0.sdf