CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107803_p0 (8351)

Formula C₁₈H₃₂N₆O₈

MW 460.49

InChIKey CLQLMIIUQYUWBV-NAUXDZKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.27

logP -0.9875

PSA 243.04

MR 109.195

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.92442

PM7_Total_Energy_ev -6125.40797

PM7_Electronic_Energy_ev -53509.75234

PM7_Dipole_Debye 5.91968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev 0.41

PM7_COSMO_Area_square_ang 470.56

PM7_COSMO_Volue_cubic_ang 558.58

PM7_Electron_Affinity_ev -0.41

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 9.988

PM7_Global_Hardness_ev 4.994

PM7_Global_Softness_ev 0.2002402883460152

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.2485

PM7_Electrophilicity_ev 2.1038301962354824

OPENEYE_Name (4~{S})-4-[[2-[[(2~{S})-2-acetamido-6-amino-hexanoyl]amino]acetyl]amino]-5-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CCC(=O)O)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CCC(=O)O)NC(=O)C

InChI 1/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/f/h21-24,28H,20H2

InChI_3D 1S/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/t11-,12-,13-/m0/s1

AuxInfo 1/1/N:7,11,12,13,10,9,14,8,15,1,17,18,16,2,6,3,4,5,20,19,21,22,23,24,32,25,26,30,31,27,28,29/E:(28,29)/F:7,11,12,13,10,9,14,8,15,1,17,18,16,2,6,3,4,5,20,19,21,22,23,24,32,25,26,31,30,27,28,29/rA:64cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;s9;;s11;s11;s12;;s3s15;s4s13;s5s10;s3;s14;s4s8;s1s17;s2s18;s5s16;d1;d2;d3;d4;d5;d6;s6;s15;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s31;s32;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,3.866,0;-.5,-.866,0;-4,0,0;-6.5,2.866,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,3.866,0;-1.5,1.866,0;-1.5,4.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-9.866,-1.5,0;-1.5,5.866,0;-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;-5.634,4.366,0;-7.366,4.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,2.866,0;-7,2.866,0;-6,1.866,0;-7,1.866,0;-1,2.866,0;-2,2.866,0;-2,3.866,0;-1,3.866,0;-1,1.866,0;-2,1.866,0;-2,4.866,0;-1,4.866,0;-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;-1.933,6.116,0;-1.067,6.116,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,4.866,0;-9.433,2.25,0;

Duplicates CHEMBL107803_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p0.sdf

Formula	C₁₈H₃₂N₆O₈
MW	460.49
InChIKey	CLQLMIIUQYUWBV-NAUXDZKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.27
logP	-0.9875
PSA	243.04
MR	109.195
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.92442
PM7_Total_Energy_ev	-6125.40797
PM7_Electronic_Energy_ev	-53509.75234
PM7_Dipole_Debye	5.91968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	0.41
PM7_COSMO_Area_square_ang	470.56
PM7_COSMO_Volue_cubic_ang	558.58
PM7_Electron_Affinity_ev	-0.41
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	9.988
PM7_Global_Hardness_ev	4.994
PM7_Global_Softness_ev	0.2002402883460152
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.2485
PM7_Electrophilicity_ev	2.1038301962354824
OPENEYE_Name	(4~{S})-4-[[2-[[(2~{S})-2-acetamido-6-amino-hexanoyl]amino]acetyl]amino]-5-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CCC(=O)O)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CCC(=O)O)NC(=O)C
InChI	1/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/f/h21-24,28H,20H2
InChI_3D	1S/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/t11-,12-,13-/m0/s1
AuxInfo	1/1/N:7,11,12,13,10,9,14,8,15,1,17,18,16,2,6,3,4,5,20,19,21,22,23,24,32,25,26,30,31,27,28,29/E:(28,29)/F:7,11,12,13,10,9,14,8,15,1,17,18,16,2,6,3,4,5,20,19,21,22,23,24,32,25,26,31,30,27,28,29/rA:64cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s6;s9;;s11;s11;s12;;s3s15;s4s13;s5s10;s3;s14;s4s8;s1s17;s2s18;s5s16;d1;d2;d3;d4;d5;d6;s6;s15;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s31;s32;/rC:;-5,0,0;-9,-1,0;-2.5,.866,0;-7.5,.866,0;-6.5,3.866,0;-.5,-.866,0;-4,0,0;-6.5,2.866,0;-6.5,1.866,0;-1.5,2.866,0;-1.5,3.866,0;-1.5,1.866,0;-1.5,4.866,0;-9,1,0;-9,0,0;-1.5,.866,0;-6.5,.866,0;-9.866,-1.5,0;-1.5,5.866,0;-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;-5.634,4.366,0;-7.366,4.366,0;-9,2,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4,.5,0;-4,-.5,0;-6,2.866,0;-7,2.866,0;-6,1.866,0;-7,1.866,0;-1,2.866,0;-2,2.866,0;-2,3.866,0;-1,3.866,0;-1,1.866,0;-2,1.866,0;-2,4.866,0;-1,4.866,0;-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;-1.933,6.116,0;-1.067,6.116,0;-2.75,-.433,0;-.25,1.299,0;-5.25,1.299,0;-7.75,-.433,0;-7.366,4.866,0;-9.433,2.25,0;
Duplicates	CHEMBL107803_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107803_p0.sdf