CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177806_s0_p0 (94056)

Formula C₉H₁₈N₄O₄

MW 246.27

InChIKey IMXSCCDUAFEIOE-NKZQDHILNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -8.15

logP 0.3474

PSA 151.03

MR 60.8221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.64581

PM7_Total_Energy_ev -3274.9069

PM7_Electronic_Energy_ev -21217.03297

PM7_Dipole_Debye 5.31695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 0.588

PM7_COSMO_Area_square_ang 268.12

PM7_COSMO_Volue_cubic_ang 300.48

PM7_Electron_Affinity_ev -0.588

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 9.399

PM7_Global_Hardness_ev 4.6995

PM7_Global_Softness_ev 0.21278859453133311

PM7_Chemical_Potential_ev -4.1115

PM7_Electronigativity_ev 4.1115

PM7_Back_Donation_Energy_ev -1.174875

PM7_Electrophilicity_ev 1.7985351899138207

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-carboxyethyl]amino]-5-guanidino-pentanoic acid

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

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

InChI 1/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/f/h14,16H,10-11H2

InChI_3D 1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,11,12,10,13,14,16,15,17/E:(10,11)(14,15)(16,17)/F:4,5,6,7,8,9,1,2,3,11,12,10,13,16,14,17,15/E:(10,11)/rA:35cCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4;s2s6;d3s7;s3;s3;s8s9;d1;d2;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s16;s17;/rC:;-1.366,-3.0981,0;2.5,-6.0622,0;-1.366,-.366,0;.5,-4.3301,0;0,-3.4641,0;1,-5.1962,0;-.5,-.866,0;-.5,-2.5981,0;1.5,-6.0622,0;3,-6.9282,0;3,-5.1962,0;-1,-1.7321,0;1,0,0;-1.366,-4.0981,0;-.5,.866,0;-2.2321,-2.5981,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;.067,-4.5801,0;.933,-4.0801,0;.433,-3.2141,0;-.433,-3.7141,0;.567,-5.4462,0;1.433,-4.9462,0;-.067,-1.116,0;-.067,-2.3481,0;2.75,-7.3612,0;3.5,-6.9282,0;3.5,-5.1962,0;2.75,-4.7631,0;-1.5,-1.7321,0;-.25,1.299,0;-2.6651,-2.8481,0;

Duplicates ChEBI177806_s0_p0;ChEBI182149_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177806_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177806_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177806_s0_p0.sdf

Formula	C₉H₁₈N₄O₄
MW	246.27
InChIKey	IMXSCCDUAFEIOE-NKZQDHILNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-8.15
logP	0.3474
PSA	151.03
MR	60.8221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.64581
PM7_Total_Energy_ev	-3274.9069
PM7_Electronic_Energy_ev	-21217.03297
PM7_Dipole_Debye	5.31695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	0.588
PM7_COSMO_Area_square_ang	268.12
PM7_COSMO_Volue_cubic_ang	300.48
PM7_Electron_Affinity_ev	-0.588
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	9.399
PM7_Global_Hardness_ev	4.6995
PM7_Global_Softness_ev	0.21278859453133311
PM7_Chemical_Potential_ev	-4.1115
PM7_Electronigativity_ev	4.1115
PM7_Back_Donation_Energy_ev	-1.174875
PM7_Electrophilicity_ev	1.7985351899138207
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-carboxyethyl]amino]-5-guanidino-pentanoic acid
SMILES	C(=O)(C(C)NC(C(=O)O)CCCN=C(N)N)O
Canonical_SMILES	OC(=O)[C@@H](N[C@H](C(=O)O)C)CCCN=C(N)N
InChI	1/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/f/h14,16H,10-11H2
InChI_3D	1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,11,12,10,13,14,16,15,17/E:(10,11)(14,15)(16,17)/F:4,5,6,7,8,9,1,2,3,11,12,10,13,16,14,17,15/E:(10,11)/rA:35cCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4;s2s6;d3s7;s3;s3;s8s9;d1;d2;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s16;s17;/rC:;-1.366,-3.0981,0;2.5,-6.0622,0;-1.366,-.366,0;.5,-4.3301,0;0,-3.4641,0;1,-5.1962,0;-.5,-.866,0;-.5,-2.5981,0;1.5,-6.0622,0;3,-6.9282,0;3,-5.1962,0;-1,-1.7321,0;1,0,0;-1.366,-4.0981,0;-.5,.866,0;-2.2321,-2.5981,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;.067,-4.5801,0;.933,-4.0801,0;.433,-3.2141,0;-.433,-3.7141,0;.567,-5.4462,0;1.433,-4.9462,0;-.067,-1.116,0;-.067,-2.3481,0;2.75,-7.3612,0;3.5,-6.9282,0;3.5,-5.1962,0;2.75,-4.7631,0;-1.5,-1.7321,0;-.25,1.299,0;-2.6651,-2.8481,0;
Duplicates	ChEBI177806_s0_p0;ChEBI182149_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177806_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177806_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177806_s0_p0.sdf