CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15802_p7_t0 (5189)

Formula C₁₁H₁₀N₂O₂

MW 202.21

InChIKey HXAJMKJPBQFASJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.8353

PSA 80.73

MR 58.9336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.66925

PM7_Total_Energy_ev -2447.31112

PM7_Electronic_Energy_ev -14015.44273

PM7_Dipole_Debye 13.9383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 223.8

PM7_COSMO_Volue_cubic_ang 234.11

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 3.1882066572930676

OPENEYE_Name (~{Z})-2-azaniumyl-3-(1~{H}-indol-3-yl)prop-2-enoate

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

Canonical_SMILES OC(=O)/C(=C/c1c[nH]c2c1cccc2)/[NH3+]

InChI 1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/f/h12H

InChI_3D 1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/p+1/b9-5-

AuxInfo 1/1/N:1,2,3,4,9,5,7,6,10,8,11,13,12,14,15/E:(14,15)/F:m/E:m/rA:25nCCCCCCCCCCCNN+OO-HHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;w9;s10;s5s8;s10;d11;s11;s1;s2;s3;s4;s5;s9;s12;s13;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;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;2.6938,1.3169,0;4.6501,-.7284,0;5.268,-2.6306,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;5.0216,-1.063,0;4.2785,-.3938,0;4.9847,-.3569,0;

Duplicates ChEBI15802_p7_t0;ChEBI57519_p7_t0;ChEBI78216_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p7_t0.sdf

Formula	C₁₁H₁₀N₂O₂
MW	202.21
InChIKey	HXAJMKJPBQFASJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.8353
PSA	80.73
MR	58.9336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.66925
PM7_Total_Energy_ev	-2447.31112
PM7_Electronic_Energy_ev	-14015.44273
PM7_Dipole_Debye	13.9383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	223.8
PM7_COSMO_Volue_cubic_ang	234.11
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	3.1882066572930676
OPENEYE_Name	(~{Z})-2-azaniumyl-3-(1~{H}-indol-3-yl)prop-2-enoate
SMILES	c1ccc2c(c1)c(c[nH]2)C=C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)/C(=C/c1c[nH]c2c1cccc2)/[NH3+]
InChI	1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/f/h12H
InChI_3D	1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/p+1/b9-5-
AuxInfo	1/1/N:1,2,3,4,9,5,7,6,10,8,11,13,12,14,15/E:(14,15)/F:m/E:m/rA:25nCCCCCCCCCCCNN+OO-HHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;w9;s10;s5s8;s10;d11;s11;s1;s2;s3;s4;s5;s9;s12;s13;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;3.0028,-1.2636,0;3.9809,-1.4715,0;4.2899,-2.4226,0;2.6938,1.3169,0;4.6501,-.7284,0;5.268,-2.6306,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;5.0216,-1.063,0;4.2785,-.3938,0;4.9847,-.3569,0;
Duplicates	ChEBI15802_p7_t0;ChEBI57519_p7_t0;ChEBI78216_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15802_p7_t0.sdf