CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32702_p0 (10383)

Formula C₁₁H₁₁N₂O₂

MW 203.22

InChIKey QIVBCDIJIAJPQS-UTAIQGBRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 1.8226

PSA 79.11

MR 57.3579

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.40072

PM7_Total_Energy_ev -2464.06217

PM7_Electronic_Energy_ev -14294.07501

PM7_Dipole_Debye 13.66509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.562

PM7_LUMO_Energy_ev 2.44

PM7_COSMO_Area_square_ang 226.83

PM7_COSMO_Volue_cubic_ang 241.85

PM7_Electron_Affinity_ev -2.44

PM7_Ionization_Energy_ev 4.562

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -1.061

PM7_Electronigativity_ev 1.061

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 0.16077135104255927

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])N

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

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/fC11H11N2O2/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)/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:m/E:m/rA:26cCCCCCCCCCCCNNO-OHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;/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;4.5988,-3.3737,0;2.9515,-3.9088,0;-.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;1.9891,-2.189,0;

Duplicates ChEBI32702_p0;ChEBI32716_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32702_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32702_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32702_p0.sdf

Formula	C₁₁H₁₁N₂O₂
MW	203.22
InChIKey	QIVBCDIJIAJPQS-UTAIQGBRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	1.8226
PSA	79.11
MR	57.3579
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.40072
PM7_Total_Energy_ev	-2464.06217
PM7_Electronic_Energy_ev	-14294.07501
PM7_Dipole_Debye	13.66509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.562
PM7_LUMO_Energy_ev	2.44
PM7_COSMO_Area_square_ang	226.83
PM7_COSMO_Volue_cubic_ang	241.85
PM7_Electron_Affinity_ev	-2.44
PM7_Ionization_Energy_ev	4.562
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-1.061
PM7_Electronigativity_ev	1.061
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	0.16077135104255927
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])N
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
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/fC11H11N2O2/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)/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:m/E:m/rA:26cCCCCCCCCCCCNNO-OHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s11;s9;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;/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;4.5988,-3.3737,0;2.9515,-3.9088,0;-.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;1.9891,-2.189,0;
Duplicates	ChEBI32702_p0;ChEBI32716_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32702_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32702_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32702_p0.sdf