CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31085_p0 (9112)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey WYWNEDARFVJQSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.3834

PSA 62.04

MR 57.7681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.829

PM7_Total_Energy_ev -2207.65447

PM7_Electronic_Energy_ev -13275.37067

PM7_Dipole_Debye 4.90959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 229.15

PM7_COSMO_Volue_cubic_ang 240.3

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.2356869908664527

OPENEYE_Name 3-(2-aminoethyl)-2-methyl-1~{H}-indol-5-ol

SMILES c1cc(cc2c1[nH]c(c2CCN)C)O

Canonical_SMILES Cc1c(CCN)c2c([nH]1)ccc(c2)O

InChI 1/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3

InChI_3D 1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3

AuxInfo 1/0/N:9,2,1,10,11,3,8,7,5,4,6,13,12,14/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;s5;s10;s6s8;s11;s7;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;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;3.2861,-3.5373,0;-.8646,-1.0013,0;

Duplicates ChEBI31085_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	WYWNEDARFVJQSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.3834
PSA	62.04
MR	57.7681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.829
PM7_Total_Energy_ev	-2207.65447
PM7_Electronic_Energy_ev	-13275.37067
PM7_Dipole_Debye	4.90959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	229.15
PM7_COSMO_Volue_cubic_ang	240.3
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.2356869908664527
OPENEYE_Name	3-(2-aminoethyl)-2-methyl-1~{H}-indol-5-ol
SMILES	c1cc(cc2c1[nH]c(c2CCN)C)O
Canonical_SMILES	Cc1c(CCN)c2c([nH]1)ccc(c2)O
InChI	1/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3
InChI_3D	1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3
AuxInfo	1/0/N:9,2,1,10,11,3,8,7,5,4,6,13,12,14/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;s5;s10;s6s8;s11;s7;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;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;3.2861,-3.5373,0;-.8646,-1.0013,0;
Duplicates	ChEBI31085_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p0.sdf