CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104642 (4825)

Formula C₁₅H₂₇N₅O₆

MW 373.41

InChIKey WWRCDYXWBTZDPC-LVTBRBTFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.1

logP -0.5669

PSA 193.71

MR 90.2007

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.77417

PM7_Total_Energy_ev -4912.75814

PM7_Electronic_Energy_ev -40843.04915

PM7_Dipole_Debye 4.63494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 372.88

PM7_COSMO_Volue_cubic_ang 451.16

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 10.216

PM7_Global_Hardness_ev 5.108

PM7_Global_Softness_ev 0.19577133907595928

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.277

PM7_Electrophilicity_ev 2.244023492560689

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide

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

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

InChI 1/C15H27N5O6/c1-7(2)12(20-14(25)10(6-21)18-8(3)22)15(26)19-9(13(17)24)4-5-11(16)23/h7,9-10,12,21H,4-6H2,1-3H3,(H2,16,23)(H2,17,24)(H,18,22)(H,19,26)(H,20,25)/f/h18-20H,16-17H2

InChI_3D 1S/C15H27N5O6/c1-7(2)12(20-14(25)10(6-21)18-8(3)22)15(26)19-9(13(17)24)4-5-11(16)23/h7,9-10,12,21H,4-6H2,1-3H3,(H2,16,23)(H2,17,24)(H,18,22)(H,19,26)(H,20,25)/t9-,10-,12-/m0/s1

AuxInfo 1/1/N:7,8,6,10,9,11,15,1,12,13,2,14,3,4,5,16,17,18,19,20,26,21,22,23,24,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s2;s9;;s3s10;s4s11;s5;s7s8s14;s2;s3;s1s13;s5s12;s4s14;d1;d2;d3;d4;d5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s26;/rC:;.634,7.5622,0;-2.0981,6.8301,0;-.866,2.2321,0;-1.232,4.5981,0;-.5,-.866,0;-3.0981,3.366,0;-2.7321,2,0;.134,6.6962,0;-.366,5.8301,0;.866,1.2321,0;-1.232,6.3301,0;0,1.7321,0;-1.7321,3.7321,0;-2.2321,2.866,0;.134,8.4282,0;-2.0981,7.8301,0;-.5,.866,0;-1.732,5.4641,0;-.866,3.2321,0;1,0,0;1.634,7.5622,0;-2.9641,6.3301,0;-1.7321,1.7321,0;-.2321,4.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.8481,3.799,0;-3.3481,2.933,0;-3.5311,3.616,0;-3.1651,2.25,0;-2.299,1.75,0;-2.9821,1.567,0;-.299,6.9462,0;.567,6.4462,0;.067,5.5801,0;-.616,5.3971,0;1.116,1.6651,0;.616,.799,0;-.982,6.7631,0;.25,2.1651,0;-2.1651,3.9821,0;-1.799,2.616,0;-.366,8.4282,0;.384,8.8612,0;-1.6651,8.0801,0;-2.5311,8.0801,0;-1,.866,0;-2.232,5.4641,0;-.433,3.4821,0;2.1651,.9821,0;

Duplicates CHEMBL104642

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104642.sdf

Formula	C₁₅H₂₇N₅O₆
MW	373.41
InChIKey	WWRCDYXWBTZDPC-LVTBRBTFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.1
logP	-0.5669
PSA	193.71
MR	90.2007
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.77417
PM7_Total_Energy_ev	-4912.75814
PM7_Electronic_Energy_ev	-40843.04915
PM7_Dipole_Debye	4.63494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	372.88
PM7_COSMO_Volue_cubic_ang	451.16
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	10.216
PM7_Global_Hardness_ev	5.108
PM7_Global_Softness_ev	0.19577133907595928
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.277
PM7_Electrophilicity_ev	2.244023492560689
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)C(C)C)NC(=O)C
InChI	1/C15H27N5O6/c1-7(2)12(20-14(25)10(6-21)18-8(3)22)15(26)19-9(13(17)24)4-5-11(16)23/h7,9-10,12,21H,4-6H2,1-3H3,(H2,16,23)(H2,17,24)(H,18,22)(H,19,26)(H,20,25)/f/h18-20H,16-17H2
InChI_3D	1S/C15H27N5O6/c1-7(2)12(20-14(25)10(6-21)18-8(3)22)15(26)19-9(13(17)24)4-5-11(16)23/h7,9-10,12,21H,4-6H2,1-3H3,(H2,16,23)(H2,17,24)(H,18,22)(H,19,26)(H,20,25)/t9-,10-,12-/m0/s1
AuxInfo	1/1/N:7,8,6,10,9,11,15,1,12,13,2,14,3,4,5,16,17,18,19,20,26,21,22,23,24,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;;s2;s9;;s3s10;s4s11;s5;s7s8s14;s2;s3;s1s13;s5s12;s4s14;d1;d2;d3;d4;d5;s11;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s26;/rC:;.634,7.5622,0;-2.0981,6.8301,0;-.866,2.2321,0;-1.232,4.5981,0;-.5,-.866,0;-3.0981,3.366,0;-2.7321,2,0;.134,6.6962,0;-.366,5.8301,0;.866,1.2321,0;-1.232,6.3301,0;0,1.7321,0;-1.7321,3.7321,0;-2.2321,2.866,0;.134,8.4282,0;-2.0981,7.8301,0;-.5,.866,0;-1.732,5.4641,0;-.866,3.2321,0;1,0,0;1.634,7.5622,0;-2.9641,6.3301,0;-1.7321,1.7321,0;-.2321,4.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.8481,3.799,0;-3.3481,2.933,0;-3.5311,3.616,0;-3.1651,2.25,0;-2.299,1.75,0;-2.9821,1.567,0;-.299,6.9462,0;.567,6.4462,0;.067,5.5801,0;-.616,5.3971,0;1.116,1.6651,0;.616,.799,0;-.982,6.7631,0;.25,2.1651,0;-2.1651,3.9821,0;-1.799,2.616,0;-.366,8.4282,0;.384,8.8612,0;-1.6651,8.0801,0;-2.5311,8.0801,0;-1,.866,0;-2.232,5.4641,0;-.433,3.4821,0;2.1651,.9821,0;
Duplicates	CHEMBL104642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104642.sdf