CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02501_s0_p7 (2777)

Formula C₁₀H₁₇N₄O₅

MW 273.27

InChIKey UMOXFSXIFQOWTD-WOCQWLFMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP 0.4799

PSA 167.77

MR 66.7918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.51518

PM7_Total_Energy_ev -3682.2321

PM7_Electronic_Energy_ev -25563.73154

PM7_Dipole_Debye 12.82271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.178

PM7_LUMO_Energy_ev 2.839

PM7_COSMO_Area_square_ang 257.88

PM7_COSMO_Volue_cubic_ang 310.35

PM7_Electron_Affinity_ev -2.839

PM7_Ionization_Energy_ev 5.178

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -1.1695

PM7_Electronigativity_ev 1.1695

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 0.1706037482848946

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(3-carboxylatopropanoylamino)pentanoate

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

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

InChI 1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/fC10H17N4O5/h13-14H,11-12H2/q-1

InChI_3D 1S/C10H19N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6,13H,1-5,11-12H2,(H,14,15)(H,16,17)(H,18,19)/t6-/m0/s1

AuxInfo 1/1/N:7,8,5,6,9,10,1,2,3,4,11,12,14,13,15,16,18,17,19/E:(11,12)(16,17)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCN+NNNOOOO-O-HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;d4;s4;s1s10;s4s9;d1;d2;d3;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s11;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;-1.7321,1.7321,0;-1,-3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;

Duplicates DB02501_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p7.sdf

Formula	C₁₀H₁₇N₄O₅
MW	273.27
InChIKey	UMOXFSXIFQOWTD-WOCQWLFMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	0.4799
PSA	167.77
MR	66.7918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.51518
PM7_Total_Energy_ev	-3682.2321
PM7_Electronic_Energy_ev	-25563.73154
PM7_Dipole_Debye	12.82271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.178
PM7_LUMO_Energy_ev	2.839
PM7_COSMO_Area_square_ang	257.88
PM7_COSMO_Volue_cubic_ang	310.35
PM7_Electron_Affinity_ev	-2.839
PM7_Ionization_Energy_ev	5.178
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-1.1695
PM7_Electronigativity_ev	1.1695
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	0.1706037482848946
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-(3-carboxylatopropanoylamino)pentanoate
SMILES	C(=O)(CCC(=O)[O-])NC(C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
InChI	1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/fC10H17N4O5/h13-14H,11-12H2/q-1
InChI_3D	1S/C10H19N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6,13H,1-5,11-12H2,(H,14,15)(H,16,17)(H,18,19)/t6-/m0/s1
AuxInfo	1/1/N:7,8,5,6,9,10,1,2,3,4,11,12,14,13,15,16,18,17,19/E:(11,12)(16,17)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCN+NNNOOOO-O-HHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;d4;s4;s1s10;s4s9;d1;d2;d3;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s11;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;3,5.1962,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;3.5,4.3301,0;3.5,6.0622,0;-.5,.866,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;-1.7321,1.7321,0;-1,-3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;3.25,3.8971,0;4,6.0622,0;3.25,6.4952,0;-1,.866,0;1.75,5.6292,0;4,4.3301,0;
Duplicates	DB02501_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02501_s0_p7.sdf