CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193861_s0_p0 (107186)

Formula C₁₁H₂₁N₅O₄

MW 287.32

InChIKey AZDCVMCXGLWYHN-ISXGCTAONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -6.77

logP -0.5475

PSA 163.06

MR 74.6288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.09829

PM7_Total_Energy_ev -3747.14225

PM7_Electronic_Energy_ev -25633.36097

PM7_Dipole_Debye 6.36615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 0.79

PM7_COSMO_Area_square_ang 319.28

PM7_COSMO_Volue_cubic_ang 345.86

PM7_Electron_Affinity_ev -0.79

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -4.1035

PM7_Electronigativity_ev 4.1035

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 1.720518264023705

OPENEYE_Name (2~{S})-5-guanidino-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]pentanoic acid

SMILES C(=O)(C1CC(CN1)O)NC(C(=O)O)CCCN=C(N)N

Canonical_SMILES O[C@@H]1CN[C@H](C1)C(=O)N[C@H](C(=O)O)CCCN=C(N)N

InChI 1/C11H21N5O4/c12-11(13)14-3-1-2-7(10(19)20)16-9(18)8-4-6(17)5-15-8/h6-8,15,17H,1-5H2,(H,16,18)(H,19,20)(H4,12,13,14)/f/h16,19H,12-13H2

InChI_3D 1S/C11H21N5O4/c12-11(13)14-3-1-2-7(10(19)20)16-9(18)8-4-6(17)5-15-8/h6-8,15,17H,1-5H2,(H,16,18)(H,19,20)(H4,12,13,14)/t6-,7-,8+/m0/s1

AuxInfo 1/1/N:8,9,10,4,5,7,11,6,1,2,3,14,15,12,13,16,20,17,18,19/E:(12,13)(19,20)/F:8,9,10,4,5,7,11,6,1,2,3,14,15,12,13,16,20,17,19,18/E:(12,13)/rA:41cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s5s6;s3;s3;s1s11;d1;d2;s2;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s14;s15;s15;s16;s19;s20;/rC:-1.9056,.241,0;-4.0343,1.3368,0;-6.7719,-1.121,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.2219,-.4907,0;-5.0495,-1.3031,0;-3.6281,.4231,0;-5.9633,-1.7093,0;.5008,1.5426,0;-7.6857,-1.5272,0;-6.6668,-.1266,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-3.9326,-1.3538,0;-4.3388,-.44,0;-2.765,-.2876,0;-3.0188,-.9476,0;-4.8464,-1.76,0;-5.2526,-.8462,0;-4.085,.22,0;.5,2.0426,0;-7.7383,-2.0244,0;-8.0901,-1.2331,0;-7.0711,.1676,0;-6.2099,.0765,0;-2.6617,1.3265,0;-5.2318,1.8989,0;2.8664,-.8424,0;

Duplicates ChEBI193861_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p0.sdf

Formula	C₁₁H₂₁N₅O₄
MW	287.32
InChIKey	AZDCVMCXGLWYHN-ISXGCTAONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-6.77
logP	-0.5475
PSA	163.06
MR	74.6288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.09829
PM7_Total_Energy_ev	-3747.14225
PM7_Electronic_Energy_ev	-25633.36097
PM7_Dipole_Debye	6.36615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	0.79
PM7_COSMO_Area_square_ang	319.28
PM7_COSMO_Volue_cubic_ang	345.86
PM7_Electron_Affinity_ev	-0.79
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-4.1035
PM7_Electronigativity_ev	4.1035
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	1.720518264023705
OPENEYE_Name	(2~{S})-5-guanidino-2-[[(2~{R},4~{S})-4-hydroxypyrrolidine-2-carbonyl]amino]pentanoic acid
SMILES	C(=O)(C1CC(CN1)O)NC(C(=O)O)CCCN=C(N)N
Canonical_SMILES	O[C@@H]1CN[C@H](C1)C(=O)N[C@H](C(=O)O)CCCN=C(N)N
InChI	1/C11H21N5O4/c12-11(13)14-3-1-2-7(10(19)20)16-9(18)8-4-6(17)5-15-8/h6-8,15,17H,1-5H2,(H,16,18)(H,19,20)(H4,12,13,14)/f/h16,19H,12-13H2
InChI_3D	1S/C11H21N5O4/c12-11(13)14-3-1-2-7(10(19)20)16-9(18)8-4-6(17)5-15-8/h6-8,15,17H,1-5H2,(H,16,18)(H,19,20)(H4,12,13,14)/t6-,7-,8+/m0/s1
AuxInfo	1/1/N:8,9,10,4,5,7,11,6,1,2,3,14,15,12,13,16,20,17,18,19/E:(12,13)(19,20)/F:8,9,10,4,5,7,11,6,1,2,3,14,15,12,13,16,20,17,19,18/E:(12,13)/rA:41cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s5s6;s3;s3;s1s11;d1;d2;s2;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s14;s15;s15;s16;s19;s20;/rC:-1.9056,.241,0;-4.0343,1.3368,0;-6.7719,-1.121,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-4.1357,-.8969,0;-3.2219,-.4907,0;-5.0495,-1.3031,0;-3.6281,.4231,0;-5.9633,-1.7093,0;.5008,1.5426,0;-7.6857,-1.5272,0;-6.6668,-.1266,0;-2.7143,.8292,0;-2.0108,-.7535,0;-3.446,2.1455,0;-5.0287,1.442,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-3.9326,-1.3538,0;-4.3388,-.44,0;-2.765,-.2876,0;-3.0188,-.9476,0;-4.8464,-1.76,0;-5.2526,-.8462,0;-4.085,.22,0;.5,2.0426,0;-7.7383,-2.0244,0;-8.0901,-1.2331,0;-7.0711,.1676,0;-6.2099,.0765,0;-2.6617,1.3265,0;-5.2318,1.8989,0;2.8664,-.8424,0;
Duplicates	ChEBI193861_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193861_s0_p0.sdf