CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182341_p0 (97504)

Formula C₁₁H₁₃NO₆

MW 255.23

InChIKey DYJIDGJHOLTGBO-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.81

logP 0.7537

PSA 130.08

MR 60.9755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.73281

PM7_Total_Energy_ev -3485.01572

PM7_Electronic_Energy_ev -21670.97644

PM7_Dipole_Debye 3.95931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 257.97

PM7_COSMO_Volue_cubic_ang 287.15

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.874589124200309

OPENEYE_Name 2-[(2~{S})-2-amino-2-carboxy-ethyl]-6-hydroxy-4-methoxy-benzoic acid

SMILES c1c(c(c(cc1OC)O)C(=O)O)CC(C(=O)O)N

Canonical_SMILES COc1cc(C[C@@H](C(=O)O)N)c(c(c1)O)C(=O)O

InChI 1/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1

AuxInfo 1/1/N:9,1,10,2,4,5,11,6,3,8,7,12,15,14,17,13,16,18/E:(14,15)(16,17)/F:9,1,10,2,4,5,11,6,3,8,7,12,15,17,14,16,13,18/rA:31cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;;s4;s8s10;s11;d7;d8;s6;s7;s8;s5s9;s1;s2;s9;s9;s9;s10;s10;s11;s12;s12;s15;s16;s17;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.0968,-1.3703,0;1.7313,-1.0038,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5995,1.4976,0;-1.0968,-1.3689,0;0,3.0104,0;-1.7379,3.0001,0;-2.5956,-2.2371,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.8487,-.0724,0;-3.8968,-.7569,0;-3.4627,-1.5063,0;-.433,3.2604,0;-2.1717,3.2489,0;-2.345,-2.6697,0;

Duplicates ChEBI182341_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p0.sdf

Formula	C₁₁H₁₃NO₆
MW	255.23
InChIKey	DYJIDGJHOLTGBO-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.81
logP	0.7537
PSA	130.08
MR	60.9755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.73281
PM7_Total_Energy_ev	-3485.01572
PM7_Electronic_Energy_ev	-21670.97644
PM7_Dipole_Debye	3.95931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	257.97
PM7_COSMO_Volue_cubic_ang	287.15
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.874589124200309
OPENEYE_Name	2-[(2~{S})-2-amino-2-carboxy-ethyl]-6-hydroxy-4-methoxy-benzoic acid
SMILES	c1c(c(c(cc1OC)O)C(=O)O)CC(C(=O)O)N
Canonical_SMILES	COc1cc(C[C@@H](C(=O)O)N)c(c(c1)O)C(=O)O
InChI	1/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
AuxInfo	1/1/N:9,1,10,2,4,5,11,6,3,8,7,12,15,14,17,13,16,18/E:(14,15)(16,17)/F:9,1,10,2,4,5,11,6,3,8,7,12,15,17,14,16,13,18/rA:31cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;;s4;s8s10;s11;d7;d8;s6;s7;s8;s5s9;s1;s2;s9;s9;s9;s10;s10;s11;s12;s12;s15;s16;s17;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.0968,-1.3703,0;1.7313,-1.0038,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5995,1.4976,0;-1.0968,-1.3689,0;0,3.0104,0;-1.7379,3.0001,0;-2.5956,-2.2371,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.8487,-.0724,0;-3.8968,-.7569,0;-3.4627,-1.5063,0;-.433,3.2604,0;-2.1717,3.2489,0;-2.345,-2.6697,0;
Duplicates	ChEBI182341_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182341_p0.sdf