CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32704 (10384)

Formula C₁₁H₁₃N₂O₂

MW 205.24

InChIKey QIVBCDIJIAJPQS-CZWDUHSJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP 0.4055

PSA 80.73

MR 58.6156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.56272

PM7_Total_Energy_ev -2482.96828

PM7_Electronic_Energy_ev -14946.24001

PM7_Dipole_Debye 7.04001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.874

PM7_LUMO_Energy_ev -3.997

PM7_COSMO_Area_square_ang 230.37

PM7_COSMO_Volue_cubic_ang 248.79

PM7_Electron_Affinity_ev 3.997

PM7_Ionization_Energy_ev 11.874

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -7.9355

PM7_Electronigativity_ev 7.9355

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 7.994434461089247

OPENEYE_Name [(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/fC11H13N2O2/h12,14H/q+1

InChI_3D 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,11,8,9,13,12,14,15/E:(14,15)/F:1,2,3,4,10,5,7,6,11,8,9,13,12,15,14/rA:28cCCCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s15;/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;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;2.3844,-4.2151,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;1.9089,-4.3695,0;

Duplicates ChEBI32704;ChEBI32717

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32704.sdf

Formula	C₁₁H₁₃N₂O₂
MW	205.24
InChIKey	QIVBCDIJIAJPQS-CZWDUHSJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	0.4055
PSA	80.73
MR	58.6156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.56272
PM7_Total_Energy_ev	-2482.96828
PM7_Electronic_Energy_ev	-14946.24001
PM7_Dipole_Debye	7.04001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.874
PM7_LUMO_Energy_ev	-3.997
PM7_COSMO_Area_square_ang	230.37
PM7_COSMO_Volue_cubic_ang	248.79
PM7_Electron_Affinity_ev	3.997
PM7_Ionization_Energy_ev	11.874
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-7.9355
PM7_Electronigativity_ev	7.9355
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	7.994434461089247
OPENEYE_Name	[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/fC11H13N2O2/h12,14H/q+1
InChI_3D	1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,11,8,9,13,12,14,15/E:(14,15)/F:1,2,3,4,10,5,7,6,11,8,9,13,12,15,14/rA:28cCCCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s15;/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;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;2.3844,-4.2151,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;1.9089,-4.3695,0;
Duplicates	ChEBI32704;ChEBI32717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32704.sdf