CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47992 (13880)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey PNBGTYVVHKDDFM-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP 1.5333

PSA 85.35

MR 58.1817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.28181

PM7_Total_Energy_ev -2770.09196

PM7_Electronic_Energy_ev -16601.20906

PM7_Dipole_Debye 1.34688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 237.71

PM7_COSMO_Volue_cubic_ang 258.36

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.2965

PM7_Electronigativity_ev 4.2965

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.214746520695861

OPENEYE_Name (2~{S})-2-(hydroxyamino)-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NO

Canonical_SMILES ON[C@H](C(=O)O)Cc1c[nH]c2c1cccc2

InChI 1/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,11,9,12,13,14,15,16/E:(14,15)/F:1,2,3,4,10,5,7,6,8,11,9,12,13,15,14,16/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s13;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;4.7533,-3.8492,0;1.142,-2.0089,0;

Duplicates ChEBI47992

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47992.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	PNBGTYVVHKDDFM-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	1.5333
PSA	85.35
MR	58.1817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.28181
PM7_Total_Energy_ev	-2770.09196
PM7_Electronic_Energy_ev	-16601.20906
PM7_Dipole_Debye	1.34688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	237.71
PM7_COSMO_Volue_cubic_ang	258.36
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.2965
PM7_Electronigativity_ev	4.2965
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.214746520695861
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NO
Canonical_SMILES	ON[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI	1/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,11,9,12,13,14,15,16/E:(14,15)/F:1,2,3,4,10,5,7,6,8,11,9,12,13,15,14,16/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s13;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;4.7533,-3.8492,0;1.142,-2.0089,0;
Duplicates	ChEBI47992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47992.sdf