CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177571_s0_p0 (93832)

Formula C₁₁H₂₁N₅O₄

MW 287.32

InChIKey MRSWIKOMENDNCQ-GUFAPOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -7.05

logP -0.5475

PSA 168.26

MR 74.6288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.71569

PM7_Total_Energy_ev -3747.07943

PM7_Electronic_Energy_ev -26567.31878

PM7_Dipole_Debye 6.12946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev 0.662

PM7_COSMO_Area_square_ang 304.73

PM7_COSMO_Volue_cubic_ang 343.48

PM7_Electron_Affinity_ev -0.662

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -4.0845

PM7_Electronigativity_ev 4.0845

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 1.7574149636574319

OPENEYE_Name (2~{S},4~{S})-1-[(2~{S})-2-amino-5-guanidino-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CC(CN1C(=O)C(CCCN=C(N)N)N)O)O

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

InChI 1/C11H21N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,17H,1-5,12H2,(H,19,20)(H4,13,14,15)/f/h19H,13-14H2

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

AuxInfo 1/1/N:8,9,10,4,5,7,11,6,2,1,3,16,14,15,12,13,20,18,17,19/E:(13,14)(19,20)/F:8,9,10,4,5,7,11,6,2,1,3,16,14,15,12,13,20,18,19,17/E:(13,14)/rA:41cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s2s5s6;s3;s3;s11;d1;d2;s1;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-1.9056,.241,0;.4993,2.5426,0;5.6924,4.5505,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.0951,4.0466,0;2.2298,3.5452,0;3.9603,4.5479,0;1.3645,3.0439,0;4.8256,5.0492,0;.5008,1.5426,0;6.5576,5.0519,0;5.6939,3.5505,0;.8632,3.9092,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;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;2.8444,4.4792,0;3.3457,3.6139,0;2.4805,3.1126,0;1.9791,3.9779,0;3.7097,4.9805,0;4.211,4.1153,0;1.6152,2.6113,0;6.5569,5.5519,0;6.991,4.8025,0;6.1273,3.3012,0;5.2613,3.2999,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates ChEBI177571_s0_p0;ChEBI186624_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p0.sdf

Formula	C₁₁H₂₁N₅O₄
MW	287.32
InChIKey	MRSWIKOMENDNCQ-GUFAPOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-7.05
logP	-0.5475
PSA	168.26
MR	74.6288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.71569
PM7_Total_Energy_ev	-3747.07943
PM7_Electronic_Energy_ev	-26567.31878
PM7_Dipole_Debye	6.12946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	0.662
PM7_COSMO_Area_square_ang	304.73
PM7_COSMO_Volue_cubic_ang	343.48
PM7_Electron_Affinity_ev	-0.662
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-4.0845
PM7_Electronigativity_ev	4.0845
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	1.7574149636574319
OPENEYE_Name	(2~{S},4~{S})-1-[(2~{S})-2-amino-5-guanidino-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C(CCCN=C(N)N)N)O)O
Canonical_SMILES	O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)N
InChI	1/C11H21N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,17H,1-5,12H2,(H,19,20)(H4,13,14,15)/f/h19H,13-14H2
InChI_3D	1S/C11H21N5O4/c12-7(2-1-3-15-11(13)14)9(18)16-5-6(17)4-8(16)10(19)20/h6-8,17H,1-5,12H2,(H,19,20)(H4,13,14,15)/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:8,9,10,4,5,7,11,6,2,1,3,16,14,15,12,13,20,18,17,19/E:(13,14)(19,20)/F:8,9,10,4,5,7,11,6,2,1,3,16,14,15,12,13,20,18,19,17/E:(13,14)/rA:41cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s4s5;;s8;s8;s2s9;d3s10;s2s5s6;s3;s3;s11;d1;d2;s1;s7;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-1.9056,.241,0;.4993,2.5426,0;5.6924,4.5505,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.0951,4.0466,0;2.2298,3.5452,0;3.9603,4.5479,0;1.3645,3.0439,0;4.8256,5.0492,0;.5008,1.5426,0;6.5576,5.0519,0;5.6939,3.5505,0;.8632,3.9092,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;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;2.8444,4.4792,0;3.3457,3.6139,0;2.4805,3.1126,0;1.9791,3.9779,0;3.7097,4.9805,0;4.211,4.1153,0;1.6152,2.6113,0;6.5569,5.5519,0;6.991,4.8025,0;6.1273,3.3012,0;5.2613,3.2999,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	ChEBI177571_s0_p0;ChEBI186624_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177571_s0_p0.sdf