CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194387_p7 (107633)

Formula C₈H₁₀NO₄

MW 184.17

InChIKey VTAARTQTOOYTES-FDZJXXTPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP -1.2077

PSA 102.24

MR 43.8887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.19738

PM7_Total_Energy_ev -2485.72801

PM7_Electronic_Energy_ev -13533.77008

PM7_Dipole_Debye 9.44088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.582

PM7_LUMO_Energy_ev 4.155

PM7_COSMO_Area_square_ang 190.1

PM7_COSMO_Volue_cubic_ang 202.8

PM7_Electron_Affinity_ev -4.155

PM7_Ionization_Energy_ev 5.582

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -0.7135

PM7_Electronigativity_ev 0.7135

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 0.052283275136078874

OPENEYE_Name (1~{S},2~{S},5~{R},6~{S})-2-azaniumylbicyclo[3.1.0]hexane-2,6-dicarboxylate

SMILES C(=O)(C1C2C1C(CC2)(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CC2)([NH3+])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)/p-1/fC8H10NO4/h9H/q-1

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)/p+1/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:m/E:m/rA:23cCCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s3;s1;s3s5;s5s6;s2s4s7;s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s9;s9;s9;/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;-.6776,-2.1171,0;-1.1776,-1.2511,0;-1.3606,-1.9341,0;

Duplicates ChEBI194387_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p7.sdf

Formula	C₈H₁₀NO₄
MW	184.17
InChIKey	VTAARTQTOOYTES-FDZJXXTPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	-1.2077
PSA	102.24
MR	43.8887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.19738
PM7_Total_Energy_ev	-2485.72801
PM7_Electronic_Energy_ev	-13533.77008
PM7_Dipole_Debye	9.44088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.582
PM7_LUMO_Energy_ev	4.155
PM7_COSMO_Area_square_ang	190.1
PM7_COSMO_Volue_cubic_ang	202.8
PM7_Electron_Affinity_ev	-4.155
PM7_Ionization_Energy_ev	5.582
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-0.7135
PM7_Electronigativity_ev	0.7135
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	0.052283275136078874
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{S})-2-azaniumylbicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILES	C(=O)(C1C2C1C(CC2)(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CC2)([NH3+])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)/p-1/fC8H10NO4/h9H/q-1
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)/p+1/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:m/E:m/rA:23cCCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s3;s1;s3s5;s5s6;s2s4s7;s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s7;s9;s9;s9;/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;-.6776,-2.1171,0;-1.1776,-1.2511,0;-1.3606,-1.9341,0;
Duplicates	ChEBI194387_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194387_p7.sdf