CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17890 (6700)

Formula C₁₀H₁₁NO

MW 161.2

InChIKey MBBOMCVGYCRMEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.7027

PSA 36.02

MR 49.2335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.03149

PM7_Total_Energy_ev -1857.75097

PM7_Electronic_Energy_ev -10166.77576

PM7_Dipole_Debye 0.78475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 197.79

PM7_COSMO_Volue_cubic_ang 202.06

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.1775

PM7_Electronigativity_ev 4.1775

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.109963275299238

OPENEYE_Name 2-(1~{H}-indol-3-yl)ethanol

SMILES c1ccc2c(c1)c(c[nH]2)CCO

Canonical_SMILES OCCc1c[nH]c2c1cccc2

InChI 1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

InChI_3D 1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

AuxInfo 1/0/N:1,2,3,4,9,10,5,7,6,8,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;/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;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.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;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;

Duplicates ChEBI17890

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17890.sdf

Formula	C₁₀H₁₁NO
MW	161.2
InChIKey	MBBOMCVGYCRMEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.7027
PSA	36.02
MR	49.2335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.03149
PM7_Total_Energy_ev	-1857.75097
PM7_Electronic_Energy_ev	-10166.77576
PM7_Dipole_Debye	0.78475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	197.79
PM7_COSMO_Volue_cubic_ang	202.06
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.1775
PM7_Electronigativity_ev	4.1775
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.109963275299238
OPENEYE_Name	2-(1~{H}-indol-3-yl)ethanol
SMILES	c1ccc2c(c1)c(c[nH]2)CCO
Canonical_SMILES	OCCc1c[nH]c2c1cccc2
InChI	1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
InChI_3D	1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
AuxInfo	1/0/N:1,2,3,4,9,10,5,7,6,8,11,12/rA:23nCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s9;s5s8;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;/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;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.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;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;
Duplicates	ChEBI17890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17890.sdf