CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194387_p0 (107632)

Formula C₈H₁₁NO₄

MW 185.18

InChIKey VTAARTQTOOYTES-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.41

logP 0.2094

PSA 100.62

MR 42.631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.8995

PM7_Total_Energy_ev -2498.27693

PM7_Electronic_Energy_ev -13526.80493

PM7_Dipole_Debye 4.57068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev 0.322

PM7_COSMO_Area_square_ang 200.39

PM7_COSMO_Volue_cubic_ang 211.86

PM7_Electron_Affinity_ev -0.322

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 10.66

PM7_Global_Hardness_ev 5.33

PM7_Global_Softness_ev 0.18761726078799248

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.3325

PM7_Electrophilicity_ev 2.352726454033771

OPENEYE_Name (1~{S},2~{S},5~{R},6~{S})-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

SMILES C(=O)(C1C2C1C(CC2)(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CC2)(N)C(=O)O

InChI 1/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1

AuxInfo 1/1/N:3,4,6,5,7,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:3,4,6,5,7,1,2,8,9,12,10,13,11/rA:24cCCCCCCCCNOOOOHHHHHHHHHHH/rB:;;s3;s1;s3s5;s5s6;s2s4s7;s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s9;s9;s12;s13;/rC:3.0478,.7659,0;1.2997,-2.4077,0;.5879,.809,0;;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.5879,-.809,0;-.9276,-1.6841,0;4.0326,.5922,0;.712,-3.2167,0;2.7059,1.7056,0;2.2943,-2.5122,0;.1549,1.059,0;.7913,1.2658,0;-.3716,-.3346,0;-.3716,.3346,0;2.7264,-.3832,0;1.7423,.9568,0;1.7422,-.9568,0;-.9276,-2.1841,0;-1.3606,-1.4341,0;3.0273,2.0886,0;2.4977,-2.9689,0;

Duplicates ChEBI194387_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p0.sdf

Formula	C₈H₁₁NO₄
MW	185.18
InChIKey	VTAARTQTOOYTES-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.41
logP	0.2094
PSA	100.62
MR	42.631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.8995
PM7_Total_Energy_ev	-2498.27693
PM7_Electronic_Energy_ev	-13526.80493
PM7_Dipole_Debye	4.57068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	0.322
PM7_COSMO_Area_square_ang	200.39
PM7_COSMO_Volue_cubic_ang	211.86
PM7_Electron_Affinity_ev	-0.322
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	10.66
PM7_Global_Hardness_ev	5.33
PM7_Global_Softness_ev	0.18761726078799248
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.3325
PM7_Electrophilicity_ev	2.352726454033771
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{S})-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILES	C(=O)(C1C2C1C(CC2)(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CC2)(N)C(=O)O
InChI	1/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
AuxInfo	1/1/N:3,4,6,5,7,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:3,4,6,5,7,1,2,8,9,12,10,13,11/rA:24cCCCCCCCCNOOOOHHHHHHHHHHH/rB:;;s3;s1;s3s5;s5s6;s2s4s7;s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s9;s9;s12;s13;/rC:3.0478,.7659,0;1.2997,-2.4077,0;.5879,.809,0;;2.405,-.0001,0;1.5389,.5,0;1.5389,-.5,0;.5879,-.809,0;-.9276,-1.6841,0;4.0326,.5922,0;.712,-3.2167,0;2.7059,1.7056,0;2.2943,-2.5122,0;.1549,1.059,0;.7913,1.2658,0;-.3716,-.3346,0;-.3716,.3346,0;2.7264,-.3832,0;1.7423,.9568,0;1.7422,-.9568,0;-.9276,-2.1841,0;-1.3606,-1.4341,0;3.0273,2.0886,0;2.4977,-2.9689,0;
Duplicates	ChEBI194387_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p0.sdf