CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192595 (106151)

Formula C₉H₁₅N₃O₅

MW 245.23

InChIKey IBOXDPWBZIELIK-SFJSCTIDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.02

logP -1.1134

PSA 107.97

MR 63.2382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.31899

PM7_Total_Energy_ev -3343.11562

PM7_Electronic_Energy_ev -19679.28101

PM7_Dipole_Debye 8.38344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.694

PM7_COSMO_Area_square_ang 272.42

PM7_COSMO_Volue_cubic_ang 279.36

PM7_Electron_Affinity_ev -0.694

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 10.223

PM7_Global_Hardness_ev 5.1115

PM7_Global_Softness_ev 0.19563728846718184

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.277875

PM7_Electrophilicity_ev 1.9088629805340898

OPENEYE_Name 2-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethoxy]acetic acid

SMILES C1(=O)NCCN1CCNC(=O)COCC(=O)O

Canonical_SMILES O=C(NCCN1CCNC1=O)COCC(=O)O

InChI 1/C9H15N3O5/c13-7(5-17-6-8(14)15)10-1-3-12-4-2-11-9(12)16/h1-6H2,(H,10,13)(H,11,16)(H,14,15)/f/h10-11,14H

InChI_3D 1S/C9H15N3O5/c13-7(5-17-6-8(14)15)10-1-3-12-4-2-11-9(12)16/h1-6H2,(H,10,13)(H,11,16)(H,14,15)

AuxInfo 1/1/N:9,4,8,5,6,7,2,3,1,12,10,11,14,15,16,13,17/E:(14,15)/F:9,4,8,5,6,7,2,3,1,12,10,11,14,16,15,13,17/rA:32nCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s8;s1s4;s1s5s8;s2s9;d1;d2;d3;s3;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s16;/rC:1.3131,.9519,0;-.3707,5.0413,0;-.3768,9.0413,0;;-.3065,.9519,0;-.3722,6.0413,0;-.3753,8.0413,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4961,4.5426,0;2.2646,1.2597,0;-1.2359,4.5399,0;.4885,9.5426,0;-1.2436,9.5399,0;-.3737,7.0413,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-.8722,6.0405,0;.1278,6.042,0;.1247,8.042,0;-.8753,8.0405,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;1.2948,-.4048,0;.9287,4.7933,0;-1.2443,10.0399,0;

Duplicates ChEBI192595

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192595.sdf

Formula	C₉H₁₅N₃O₅
MW	245.23
InChIKey	IBOXDPWBZIELIK-SFJSCTIDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.02
logP	-1.1134
PSA	107.97
MR	63.2382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.31899
PM7_Total_Energy_ev	-3343.11562
PM7_Electronic_Energy_ev	-19679.28101
PM7_Dipole_Debye	8.38344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.694
PM7_COSMO_Area_square_ang	272.42
PM7_COSMO_Volue_cubic_ang	279.36
PM7_Electron_Affinity_ev	-0.694
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	10.223
PM7_Global_Hardness_ev	5.1115
PM7_Global_Softness_ev	0.19563728846718184
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.277875
PM7_Electrophilicity_ev	1.9088629805340898
OPENEYE_Name	2-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethoxy]acetic acid
SMILES	C1(=O)NCCN1CCNC(=O)COCC(=O)O
Canonical_SMILES	O=C(NCCN1CCNC1=O)COCC(=O)O
InChI	1/C9H15N3O5/c13-7(5-17-6-8(14)15)10-1-3-12-4-2-11-9(12)16/h1-6H2,(H,10,13)(H,11,16)(H,14,15)/f/h10-11,14H
InChI_3D	1S/C9H15N3O5/c13-7(5-17-6-8(14)15)10-1-3-12-4-2-11-9(12)16/h1-6H2,(H,10,13)(H,11,16)(H,14,15)
AuxInfo	1/1/N:9,4,8,5,6,7,2,3,1,12,10,11,14,15,16,13,17/E:(14,15)/F:9,4,8,5,6,7,2,3,1,12,10,11,14,16,15,13,17/rA:32nCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3;;s8;s1s4;s1s5s8;s2s9;d1;d2;d3;s3;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s16;/rC:1.3131,.9519,0;-.3707,5.0413,0;-.3768,9.0413,0;;-.3065,.9519,0;-.3722,6.0413,0;-.3753,8.0413,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;.4961,4.5426,0;2.2646,1.2597,0;-1.2359,4.5399,0;.4885,9.5426,0;-1.2436,9.5399,0;-.3737,7.0413,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-.8722,6.0405,0;.1278,6.042,0;.1247,8.042,0;-.8753,8.0405,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;1.2948,-.4048,0;.9287,4.7933,0;-1.2443,10.0399,0;
Duplicates	ChEBI192595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192595.sdf