CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3395_m1 (1227)

Formula C₁₀H₁₄N₂O₄

MW 226.23

InChIKey TZFNLOMSOLWIDK-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 1.0381

PSA 115.81

MR 57.1939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.02052

PM7_Total_Energy_ev -2970.35325

PM7_Electronic_Energy_ev -18070.82567

PM7_Dipole_Debye 0.98726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 239.34

PM7_COSMO_Volue_cubic_ang 266.29

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.4586031819229883

OPENEYE_Name (2~{S})-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)(C)NN)O)O

Canonical_SMILES NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C

InChI 1/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,7,10,11,12,14,15,13,16/E:(15,16)/F:8,1,2,3,9,4,5,6,7,10,11,12,14,15,16,13/rA:30cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;;s10s11;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s12;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.5956,-2.2371,0;2.0968,-1.3703,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;3.0956,-2.2378,0;2.345,-2.6697,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;2.8512,1.6597,0;

Duplicates ChEBI3395_m1;ChEBI3396_m1_s0;ChEBI39585;ChEBI94430_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3395_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3395_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3395_m1.sdf

Formula	C₁₀H₁₄N₂O₄
MW	226.23
InChIKey	TZFNLOMSOLWIDK-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	1.0381
PSA	115.81
MR	57.1939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.02052
PM7_Total_Energy_ev	-2970.35325
PM7_Electronic_Energy_ev	-18070.82567
PM7_Dipole_Debye	0.98726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	239.34
PM7_COSMO_Volue_cubic_ang	266.29
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.4586031819229883
OPENEYE_Name	(2~{S})-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)(C)NN)O)O
Canonical_SMILES	NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C
InChI	1/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,7,10,11,12,14,15,13,16/E:(15,16)/F:8,1,2,3,9,4,5,6,7,10,11,12,14,15,16,13/rA:30cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;;s10s11;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s12;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.5956,-2.2371,0;2.0968,-1.3703,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;3.0956,-2.2378,0;2.345,-2.6697,0;1.5968,-1.3696,0;-2.1673,1.7489,0;-.433,3.2604,0;2.8512,1.6597,0;
Duplicates	ChEBI3395_m1;ChEBI3396_m1_s0;ChEBI39585;ChEBI94430_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3395_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3395_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3395_m1.sdf