CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7341_s0 (3284)

Formula C₁₁H₁₅NO₈

MW 289.24

InChIKey SDVXSCSNVVZWDD-VRBVFJBCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP -0.3645

PSA 158.07

MR 63.5081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.49398

PM7_Total_Energy_ev -4103.57627

PM7_Electronic_Energy_ev -24820.58767

PM7_Dipole_Debye 3.35399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.472

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 308.3

PM7_COSMO_Volue_cubic_ang 325.69

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 10.472

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -5.8355

PM7_Electronigativity_ev 5.8355

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 3.6722808422301303

OPENEYE_Name (2~{S})-2-(3-carboxypropanoylamino)-6-oxo-heptanedioic acid

SMILES C(=O)(C(=O)O)CCCC(C(=O)O)NC(=O)CCC(=O)O

Canonical_SMILES O=C(N[C@H](C(=O)O)CCCC(=O)C(=O)O)CCC(=O)O

InChI 1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/f/h12,15,17,19H

InChI_3D 1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1

AuxInfo 1/1/N:9,10,6,7,8,11,1,3,4,5,2,12,13,15,16,19,17,20,14,18/E:(15,16)(17,18)(19,20)/F:9,10,6,7,8,11,1,3,4,5,2,12,13,15,19,16,20,17,18,14/rA:35cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4s7;s6;s9;s5s10;s3s11;d1;d2;d3;d4;d5;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s18;s19;s20;/rC:;-.5,-.866,0;-2,5.1962,0;-3.5,7.7942,0;-2.866,2.9641,0;-.5,.866,0;-2.5,6.0622,0;-3,6.9282,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-1,5.1962,0;-4.5,7.7942,0;-3.732,3.4641,0;0,-1.7321,0;-3,8.6603,0;-2.866,1.9641,0;-.933,.616,0;-.067,1.116,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.433,6.6782,0;-2.567,7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3,4.3301,0;-.25,-2.1651,0;-3.25,9.0933,0;-3.299,1.7141,0;

Duplicates ChEBI7341_s0;ChEBI35266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7341_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7341_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7341_s0.sdf

Formula	C₁₁H₁₅NO₈
MW	289.24
InChIKey	SDVXSCSNVVZWDD-VRBVFJBCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	-0.3645
PSA	158.07
MR	63.5081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.49398
PM7_Total_Energy_ev	-4103.57627
PM7_Electronic_Energy_ev	-24820.58767
PM7_Dipole_Debye	3.35399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.472
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	308.3
PM7_COSMO_Volue_cubic_ang	325.69
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	10.472
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-5.8355
PM7_Electronigativity_ev	5.8355
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	3.6722808422301303
OPENEYE_Name	(2~{S})-2-(3-carboxypropanoylamino)-6-oxo-heptanedioic acid
SMILES	C(=O)(C(=O)O)CCCC(C(=O)O)NC(=O)CCC(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCCC(=O)C(=O)O)CCC(=O)O
InChI	1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/f/h12,15,17,19H
InChI_3D	1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1
AuxInfo	1/1/N:9,10,6,7,8,11,1,3,4,5,2,12,13,15,16,19,17,20,14,18/E:(15,16)(17,18)(19,20)/F:9,10,6,7,8,11,1,3,4,5,2,12,13,15,19,16,20,17,18,14/rA:35cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4s7;s6;s9;s5s10;s3s11;d1;d2;d3;d4;d5;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s18;s19;s20;/rC:;-.5,-.866,0;-2,5.1962,0;-3.5,7.7942,0;-2.866,2.9641,0;-.5,.866,0;-2.5,6.0622,0;-3,6.9282,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-1,5.1962,0;-4.5,7.7942,0;-3.732,3.4641,0;0,-1.7321,0;-3,8.6603,0;-2.866,1.9641,0;-.933,.616,0;-.067,1.116,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.433,6.6782,0;-2.567,7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3,4.3301,0;-.25,-2.1651,0;-3.25,9.0933,0;-3.299,1.7141,0;
Duplicates	ChEBI7341_s0;ChEBI35266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7341_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7341_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7341_s0.sdf