CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104404_p0 (4575)

Formula C₁₁H₂₂N₆O₄

MW 302.33

InChIKey PYLIRDMIHCSMPW-VMKNQLFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.34

logP -0.6102

PSA 185.92

MR 74.1634

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.40548

PM7_Total_Energy_ev -3947.83485

PM7_Electronic_Energy_ev -29409.36709

PM7_Dipole_Debye 2.7094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev 0.709

PM7_COSMO_Area_square_ang 307.41

PM7_COSMO_Volue_cubic_ang 366.13

PM7_Electron_Affinity_ev -0.709

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 9.357

PM7_Global_Hardness_ev 4.6785

PM7_Global_Softness_ev 0.21374372127818744

PM7_Chemical_Potential_ev -3.9695

PM7_Electronigativity_ev 3.9695

PM7_Back_Donation_Energy_ev -1.169625

PM7_Electrophilicity_ev 1.6839724537779204

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

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

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

InChI 1/C11H22N6O4/c1-6(19)16-7(3-2-4-15-11(13)14)10(21)17-8(5-18)9(12)20/h7-8,18H,2-5H2,1H3,(H2,12,20)(H,16,19)(H,17,21)(H4,13,14,15)/f/h16-17H,12-14H2

InChI_3D 1S/C11H22N6O4/c1-6(19)16-7(3-2-4-15-11(13)14)10(21)17-8(5-18)9(12)20/h7-8,18H,2-5H2,1H3,(H2,12,20)(H,16,19)(H,17,21)(H4,13,14,15)/t7-,8-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,1,11,10,2,3,4,13,14,15,12,16,17,21,18,19,20/E:(13,14)/F:m/E:m/rA:43cCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;;s2s9;s3s7;d4s8;s2;s4;s4;s1s11;s3s10;d1;d2;d3;s9;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s21;/rC:;2.866,2.9641,0;.5,2.5981,0;-4.3301,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;1.134,3.9641,0;2,3.4641,0;0,1.7321,0;-3.4641,3.7321,0;3.7321,3.4641,0;-4.3301,2.2321,0;-5.1962,3.7321,0;-.5,.866,0;1.5,2.5981,0;1,0,0;2.866,1.9641,0;0,3.4641,0;.2679,4.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-1.116,1.799,0;-.616,2.6651,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.384,4.3971,0;.884,3.5311,0;2.25,3.8971,0;.433,1.4821,0;3.7321,3.9641,0;4.1651,3.2141,0;-3.8971,1.9821,0;-4.7631,1.9821,0;-5.1962,4.2321,0;-5.6292,3.4821,0;-1,.866,0;1.75,2.1651,0;.2679,4.9641,0;

Duplicates CHEMBL104404_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104404_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104404_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104404_p0.sdf

Formula	C₁₁H₂₂N₆O₄
MW	302.33
InChIKey	PYLIRDMIHCSMPW-VMKNQLFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.34
logP	-0.6102
PSA	185.92
MR	74.1634
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.40548
PM7_Total_Energy_ev	-3947.83485
PM7_Electronic_Energy_ev	-29409.36709
PM7_Dipole_Debye	2.7094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	0.709
PM7_COSMO_Area_square_ang	307.41
PM7_COSMO_Volue_cubic_ang	366.13
PM7_Electron_Affinity_ev	-0.709
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	9.357
PM7_Global_Hardness_ev	4.6785
PM7_Global_Softness_ev	0.21374372127818744
PM7_Chemical_Potential_ev	-3.9695
PM7_Electronigativity_ev	3.9695
PM7_Back_Donation_Energy_ev	-1.169625
PM7_Electrophilicity_ev	1.6839724537779204
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)N)CO)CCCN=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N
InChI	1/C11H22N6O4/c1-6(19)16-7(3-2-4-15-11(13)14)10(21)17-8(5-18)9(12)20/h7-8,18H,2-5H2,1H3,(H2,12,20)(H,16,19)(H,17,21)(H4,13,14,15)/f/h16-17H,12-14H2
InChI_3D	1S/C11H22N6O4/c1-6(19)16-7(3-2-4-15-11(13)14)10(21)17-8(5-18)9(12)20/h7-8,18H,2-5H2,1H3,(H2,12,20)(H,16,19)(H,17,21)(H4,13,14,15)/t7-,8-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,1,11,10,2,3,4,13,14,15,12,16,17,21,18,19,20/E:(13,14)/F:m/E:m/rA:43cCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;;s2s9;s3s7;d4s8;s2;s4;s4;s1s11;s3s10;d1;d2;d3;s9;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s21;/rC:;2.866,2.9641,0;.5,2.5981,0;-4.3301,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;-2.5981,3.2321,0;1.134,3.9641,0;2,3.4641,0;0,1.7321,0;-3.4641,3.7321,0;3.7321,3.4641,0;-4.3301,2.2321,0;-5.1962,3.7321,0;-.5,.866,0;1.5,2.5981,0;1,0,0;2.866,1.9641,0;0,3.4641,0;.2679,4.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-1.116,1.799,0;-.616,2.6651,0;-2.3481,3.6651,0;-2.8481,2.799,0;1.384,4.3971,0;.884,3.5311,0;2.25,3.8971,0;.433,1.4821,0;3.7321,3.9641,0;4.1651,3.2141,0;-3.8971,1.9821,0;-4.7631,1.9821,0;-5.1962,4.2321,0;-5.6292,3.4821,0;-1,.866,0;1.75,2.1651,0;.2679,4.9641,0;
Duplicates	CHEMBL104404_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104404_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104404_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104404_p0.sdf