CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195635_p0 (108653)

Formula C₁₄H₂₇N₃O₄

MW 301.39

InChIKey RLQZFMBCRSFJGM-JZEDVTDONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 1.4262

PSA 107.53

MR 79.9889

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.60259

PM7_Total_Energy_ev -3825.87694

PM7_Electronic_Energy_ev -25469.98371

PM7_Dipole_Debye 2.13216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 376.31

PM7_COSMO_Volue_cubic_ang 394.8

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 9.889

PM7_Global_Hardness_ev 4.9445

PM7_Global_Softness_ev 0.20224491859642027

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -1.236125

PM7_Electrophilicity_ev 1.7901765850945495

OPENEYE_Name 5-[3-(4-acetamidobutylamino)propylamino]-5-oxo-pentanoic acid

SMILES C(=O)(C)NCCCCNCCCNC(=O)CCCC(=O)O

Canonical_SMILES O=C(CCCC(=O)O)NCCCNCCCCNC(=O)C

InChI 1/C14H27N3O4/c1-12(18)16-10-3-2-8-15-9-5-11-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H

InChI_3D 1S/C14H27N3O4/c1-12(18)16-10-3-2-8-15-9-5-11-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)

AuxInfo 1/1/N:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,20,21/E:(20,21)/F:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,21,20/rA:48nCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5s6;;s8;;s8;s9;s10;s10;s1s11;s2s13;s12s14;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-1,8.6603,0;-3,12.1244,0;-.5,-.866,0;-1.5,9.5263,0;-2.5,11.2583,0;-2,10.3923,0;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;-.5,.866,0;0,8.6603,0;2,5.1962,0;1,0,0;-1.5,7.7942,0;-2.5,12.9904,0;-4,12.1244,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.933,9.2763,0;-1.067,9.7763,0;-2.067,11.5083,0;-2.933,11.0083,0;-2.433,10.1423,0;-1.567,10.6423,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-1,.866,0;.25,9.0933,0;2.5,5.1962,0;-4.25,12.5574,0;

Duplicates ChEBI195635_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195635_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195635_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195635_p0.sdf

Formula	C₁₄H₂₇N₃O₄
MW	301.39
InChIKey	RLQZFMBCRSFJGM-JZEDVTDONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	1.4262
PSA	107.53
MR	79.9889
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.60259
PM7_Total_Energy_ev	-3825.87694
PM7_Electronic_Energy_ev	-25469.98371
PM7_Dipole_Debye	2.13216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	376.31
PM7_COSMO_Volue_cubic_ang	394.8
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	9.889
PM7_Global_Hardness_ev	4.9445
PM7_Global_Softness_ev	0.20224491859642027
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-1.236125
PM7_Electrophilicity_ev	1.7901765850945495
OPENEYE_Name	5-[3-(4-acetamidobutylamino)propylamino]-5-oxo-pentanoic acid
SMILES	C(=O)(C)NCCCCNCCCNC(=O)CCCC(=O)O
Canonical_SMILES	O=C(CCCC(=O)O)NCCCNCCCCNC(=O)C
InChI	1/C14H27N3O4/c1-12(18)16-10-3-2-8-15-9-5-11-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H
InChI_3D	1S/C14H27N3O4/c1-12(18)16-10-3-2-8-15-9-5-11-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)
AuxInfo	1/1/N:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,20,21/E:(20,21)/F:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,21,20/rA:48nCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5s6;;s8;;s8;s9;s10;s10;s1s11;s2s13;s12s14;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:;-1,8.6603,0;-3,12.1244,0;-.5,-.866,0;-1.5,9.5263,0;-2.5,11.2583,0;-2,10.3923,0;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;-.5,.866,0;0,8.6603,0;2,5.1962,0;1,0,0;-1.5,7.7942,0;-2.5,12.9904,0;-4,12.1244,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.933,9.2763,0;-1.067,9.7763,0;-2.067,11.5083,0;-2.933,11.0083,0;-2.433,10.1423,0;-1.567,10.6423,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-1,.866,0;.25,9.0933,0;2.5,5.1962,0;-4.25,12.5574,0;
Duplicates	ChEBI195635_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195635_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195635_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195635_p0.sdf