CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192275_s0 (105909)

Formula C₁₄H₁₂N₂O₇

MW 320.26

InChIKey QMZGZQXNSUNJEY-WGMLKZSSNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP -0.2106

PSA 153.03

MR 78.1668

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.84275

PM7_Total_Energy_ev -4323.09445

PM7_Electronic_Energy_ev -31094.07164

PM7_Dipole_Debye 21.04861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.983

PM7_LUMO_Energy_ev 4.687

PM7_COSMO_Area_square_ang 278.02

PM7_COSMO_Volue_cubic_ang 345.64

PM7_Electron_Affinity_ev -4.687

PM7_Ionization_Energy_ev 1.983

PM7_Energy_Gap_ev 6.67

PM7_Global_Hardness_ev 3.335

PM7_Global_Softness_ev 0.29985007496251875

PM7_Chemical_Potential_ev 1.352

PM7_Electronigativity_ev -1.352

PM7_Back_Donation_Energy_ev -0.83375

PM7_Electrophilicity_ev 0.2740485757121439

OPENEYE_Name (2~{S})-2-[[2-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]acetyl]amino]butanedioate

SMILES c1ccc2c(c1)C(C(=O)N2)(CC(=O)NC(C(=O)[O-])CC(=O)[O-])O

Canonical_SMILES O=C(C[C@@]1(O)C(=O)Nc2c1cccc2)N[C@H](C(=O)O)CC(=O)O

InChI 1/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-2/fC14H12N2O7/h15-16H/q-2

InChI_3D 1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/t9-,14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,12,5,6,14,8,9,10,7,11,16,15,20,17,21,18,22,19,23/E:(18,19)(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNO-O-OOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s7;s8s11;s9;s10s13;s6s7;s8s14;s9;s10;d7;d8;d9;d10;s11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.4258,-1.3126,0;7.8899,-2.3127,0;6.6579,-.4466,0;2.6938,-.3125,0;3.5598,-.8125,0;7.0239,-1.8127,0;6.1579,-1.3126,0;2.6938,1.3169,0;5.2919,-.8126,0;7.8898,-3.3127,0;7.6579,-.4467,0;4.2858,.5024,0;4.4258,-2.3126,0;8.7559,-1.8127,0;6.1579,.4194,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.3098,-1.2455,0;3.8098,-.3795,0;7.2739,-1.3797,0;6.7739,-2.2457,0;5.9078,-1.7456,0;2.8483,1.7924,0;5.2919,-.3126,0;1.4846,-1.9634,0;

Duplicates ChEBI192275_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192275_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192275_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192275_s0.sdf

Formula	C₁₄H₁₂N₂O₇
MW	320.26
InChIKey	QMZGZQXNSUNJEY-WGMLKZSSNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	-0.2106
PSA	153.03
MR	78.1668
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.84275
PM7_Total_Energy_ev	-4323.09445
PM7_Electronic_Energy_ev	-31094.07164
PM7_Dipole_Debye	21.04861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.983
PM7_LUMO_Energy_ev	4.687
PM7_COSMO_Area_square_ang	278.02
PM7_COSMO_Volue_cubic_ang	345.64
PM7_Electron_Affinity_ev	-4.687
PM7_Ionization_Energy_ev	1.983
PM7_Energy_Gap_ev	6.67
PM7_Global_Hardness_ev	3.335
PM7_Global_Softness_ev	0.29985007496251875
PM7_Chemical_Potential_ev	1.352
PM7_Electronigativity_ev	-1.352
PM7_Back_Donation_Energy_ev	-0.83375
PM7_Electrophilicity_ev	0.2740485757121439
OPENEYE_Name	(2~{S})-2-[[2-[(3~{S})-3-hydroxy-2-oxo-indolin-3-yl]acetyl]amino]butanedioate
SMILES	c1ccc2c(c1)C(C(=O)N2)(CC(=O)NC(C(=O)[O-])CC(=O)[O-])O
Canonical_SMILES	O=C(C[C@@]1(O)C(=O)Nc2c1cccc2)N[C@H](C(=O)O)CC(=O)O
InChI	1/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-2/fC14H12N2O7/h15-16H/q-2
InChI_3D	1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/t9-,14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,12,5,6,14,8,9,10,7,11,16,15,20,17,21,18,22,19,23/E:(18,19)(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNO-O-OOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s7;s8s11;s9;s10s13;s6s7;s8s14;s9;s10;d7;d8;d9;d10;s11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.4258,-1.3126,0;7.8899,-2.3127,0;6.6579,-.4466,0;2.6938,-.3125,0;3.5598,-.8125,0;7.0239,-1.8127,0;6.1579,-1.3126,0;2.6938,1.3169,0;5.2919,-.8126,0;7.8898,-3.3127,0;7.6579,-.4467,0;4.2858,.5024,0;4.4258,-2.3126,0;8.7559,-1.8127,0;6.1579,.4194,0;1.9819,-1.9112,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.3098,-1.2455,0;3.8098,-.3795,0;7.2739,-1.3797,0;6.7739,-2.2457,0;5.9078,-1.7456,0;2.8483,1.7924,0;5.2919,-.3126,0;1.4846,-1.9634,0;
Duplicates	ChEBI192275_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192275_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192275_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192275_s0.sdf