CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15805_s0_p7 (5191)

Formula C₉H₁₈N₄O₄

MW 246.27

InChIKey IMXSCCDUAFEIOE-BJWMKUHRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.04

logP -0.8555

PSA 155.28

MR 63.0425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.35508

PM7_Total_Energy_ev -3273.90778

PM7_Electronic_Energy_ev -22962.70279

PM7_Dipole_Debye 2.9059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev 0.245

PM7_COSMO_Area_square_ang 234.75

PM7_COSMO_Volue_cubic_ang 282.21

PM7_Electron_Affinity_ev -0.245

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 10.048

PM7_Global_Hardness_ev 5.024

PM7_Global_Softness_ev 0.19904458598726116

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.256

PM7_Electrophilicity_ev 2.2729738256369427

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(1~{R})-1-carboxylatoethyl]ammonio]pentanoate

SMILES C(=O)(C(C)[NH2+]C(C(=O)[O-])CCCNC(=[NH2+])N)[O-]

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)O)[NH2+][C@@H](C(=O)O)C

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/h12-13H,10-11H2

InChI_3D 1S/C9H19N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,12-13H,2-4,10-11H2,1H3,(H,14,15)(H,16,17)/p+1/t5-,6+/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,10,11,12,13,14,16,15,17/E:(10,11)(14,15)(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+NNN+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4;s2s6;d3;s3;s3s7;s8s9;d1;d2;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s10;s13;/rC:;-2.7321,-.7321,0;-6.5622,1.634,0;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-.5,-.866,0;-2.2321,.134,0;-6.5622,.634,0;-7.4282,2.134,0;-5.6962,2.134,0;-1.366,-.366,0;1,0,0;-3.7321,-.7321,0;-.5,.866,0;-2.2321,-1.5981,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-4.2141,.701,0;-3.7141,1.567,0;-2.8481,1.067,0;-3.3481,.201,0;-5.0801,1.201,0;-4.5801,2.067,0;-.75,-1.299,0;-1.9821,.567,0;-6.1292,.384,0;-7.8612,1.884,0;-7.4282,2.634,0;-5.6962,2.634,0;-1.616,-.799,0;-6.9952,.384,0;-1.116,.067,0;

Duplicates ChEBI15805_s0_p7;ChEBI57520;ChEBI67037_p7;ChEBI177806_s0_p7;ChEBI182149_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15805_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15805_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15805_s0_p7.sdf

Formula	C₉H₁₈N₄O₄
MW	246.27
InChIKey	IMXSCCDUAFEIOE-BJWMKUHRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.04
logP	-0.8555
PSA	155.28
MR	63.0425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.35508
PM7_Total_Energy_ev	-3273.90778
PM7_Electronic_Energy_ev	-22962.70279
PM7_Dipole_Debye	2.9059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	0.245
PM7_COSMO_Area_square_ang	234.75
PM7_COSMO_Volue_cubic_ang	282.21
PM7_Electron_Affinity_ev	-0.245
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	10.048
PM7_Global_Hardness_ev	5.024
PM7_Global_Softness_ev	0.19904458598726116
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.256
PM7_Electrophilicity_ev	2.2729738256369427
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(1~{R})-1-carboxylatoethyl]ammonio]pentanoate
SMILES	C(=O)(C(C)[NH2+]C(C(=O)[O-])CCCNC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)[NH2+][C@@H](C(=O)O)C
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/h12-13H,10-11H2
InChI_3D	1S/C9H19N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,12-13H,2-4,10-11H2,1H3,(H,14,15)(H,16,17)/p+1/t5-,6+/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,10,11,12,13,14,16,15,17/E:(10,11)(14,15)(16,17)/F:m/E:m/rA:35cCCCCCCCCCN+NNN+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4;s2s6;d3;s3;s3s7;s8s9;d1;d2;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s10;s13;/rC:;-2.7321,-.7321,0;-6.5622,1.634,0;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-.5,-.866,0;-2.2321,.134,0;-6.5622,.634,0;-7.4282,2.134,0;-5.6962,2.134,0;-1.366,-.366,0;1,0,0;-3.7321,-.7321,0;-.5,.866,0;-2.2321,-1.5981,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-4.2141,.701,0;-3.7141,1.567,0;-2.8481,1.067,0;-3.3481,.201,0;-5.0801,1.201,0;-4.5801,2.067,0;-.75,-1.299,0;-1.9821,.567,0;-6.1292,.384,0;-7.8612,1.884,0;-7.4282,2.634,0;-5.6962,2.634,0;-1.616,-.799,0;-6.9952,.384,0;-1.116,.067,0;
Duplicates	ChEBI15805_s0_p7;ChEBI57520;ChEBI67037_p7;ChEBI177806_s0_p7;ChEBI182149_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15805_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15805_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15805_s0_p7.sdf