CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32712_s0_p0 (10388)

Formula C₁₁H₁₃N₂O₂

MW 205.24

InChIKey YBVFOGGSOQODOV-OGPQTVONNA-O

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 2

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 -2.34

logP -0.5916

PSA 75.68

MR 58.7212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.75795

PM7_Total_Energy_ev -2451.55145

PM7_Electronic_Energy_ev -14537.26457

PM7_Dipole_Debye 5.10318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.552

PM7_LUMO_Energy_ev -8.242

PM7_COSMO_Area_square_ang 223.74

PM7_COSMO_Volue_cubic_ang 245.42

PM7_Electron_Affinity_ev 8.242

PM7_Ionization_Energy_ev 13.552

PM7_Energy_Gap_ev 5.31

PM7_Global_Hardness_ev 2.655

PM7_Global_Softness_ev 0.3766478342749529

PM7_Chemical_Potential_ev -10.897

PM7_Electronigativity_ev 10.897

PM7_Back_Donation_Energy_ev -0.66375

PM7_Electrophilicity_ev 22.36244990583804

OPENEYE_Name (2~{S})-2-amino-3-(2~{H}-indol-2-ylium-3-yl)propanoic acid

SMILES c1ccc2=N[CH+]C(=c2c1)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CC1=c2ccccc2=NC1)N

InChI 1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2/p+1/fC11H11N2O2/h14H/q+1

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

AuxInfo 1/1/N:1,2,3,4,10,8,6,5,11,7,9,13,12,14,15/E:(14,15)/F:1,2,3,4,10,8,6,5,11,7,9,13,12,15,14/CRV:6+1,15-1/rA:26cCCCCCCCC+CCCNNOOHHHHHHHHHHH/rB:s1;d1;d2;s3;d5;s4s5;s6;;s6;s9s10;d7s8;s11;d9;s9;s1;s2;s3;s4;s8;s10;s10;s11;s13;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;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;-.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;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;

Duplicates ChEBI32712_s0_p0;ChEBI32723_s0_p0;ChEBI32730_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32712_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32712_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32712_s0_p0.sdf

Formula	C₁₁H₁₃N₂O₂
MW	205.24
InChIKey	YBVFOGGSOQODOV-OGPQTVONNA-O
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	2
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	-2.34
logP	-0.5916
PSA	75.68
MR	58.7212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.75795
PM7_Total_Energy_ev	-2451.55145
PM7_Electronic_Energy_ev	-14537.26457
PM7_Dipole_Debye	5.10318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.552
PM7_LUMO_Energy_ev	-8.242
PM7_COSMO_Area_square_ang	223.74
PM7_COSMO_Volue_cubic_ang	245.42
PM7_Electron_Affinity_ev	8.242
PM7_Ionization_Energy_ev	13.552
PM7_Energy_Gap_ev	5.31
PM7_Global_Hardness_ev	2.655
PM7_Global_Softness_ev	0.3766478342749529
PM7_Chemical_Potential_ev	-10.897
PM7_Electronigativity_ev	10.897
PM7_Back_Donation_Energy_ev	-0.66375
PM7_Electrophilicity_ev	22.36244990583804
OPENEYE_Name	(2~{S})-2-amino-3-(2~{H}-indol-2-ylium-3-yl)propanoic acid
SMILES	c1ccc2=N[CH+]C(=c2c1)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CC1=c2ccccc2=NC1)N
InChI	1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2/p+1/fC11H11N2O2/h14H/q+1
InChI_3D	1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,9H,5-6,12H2,(H,14,15)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,8,6,5,11,7,9,13,12,14,15/E:(14,15)/F:1,2,3,4,10,8,6,5,11,7,9,13,12,15,14/CRV:6+1,15-1/rA:26cCCCCCCCC+CCCNNOOHHHHHHHHHHH/rB:s1;d1;d2;s3;d5;s4s5;s6;;s6;s9s10;d7s8;s11;d9;s9;s1;s2;s3;s4;s8;s10;s10;s11;s13;s13;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;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;-.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;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;
Duplicates	ChEBI32712_s0_p0;ChEBI32723_s0_p0;ChEBI32730_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32712_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32712_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32712_s0_p0.sdf