CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48297_p0 (13935)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey LYPCGXKCQDYTFV-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 1

Chiral_Centers 1

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 1.05

logP 2.4635

PSA 62.04

MR 57.6091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.5853

PM7_Total_Energy_ev -2207.59697

PM7_Electronic_Energy_ev -13324.54177

PM7_Dipole_Debye 3.68596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 225.81

PM7_COSMO_Volue_cubic_ang 240.76

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.3634506215040396

OPENEYE_Name 3-[(2~{S})-2-aminopropyl]-1~{H}-indol-5-ol

SMILES c1cc(cc2c1[nH]cc2CC(C)N)O

Canonical_SMILES C[C@@H](Cc1c[nH]c2c1cc(O)cc2)N

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

InChI_3D 1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:9,2,1,10,3,4,11,6,8,5,7,13,12,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;4.2628,-1.9057,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.6344,-2.2403,0;4.3668,-1.4166,0;-.8646,-1.0013,0;

Duplicates ChEBI48297_p0;ChEBI48298_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	LYPCGXKCQDYTFV-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	1
Chiral_Centers	1
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	1.05
logP	2.4635
PSA	62.04
MR	57.6091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.5853
PM7_Total_Energy_ev	-2207.59697
PM7_Electronic_Energy_ev	-13324.54177
PM7_Dipole_Debye	3.68596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	225.81
PM7_COSMO_Volue_cubic_ang	240.76
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.3634506215040396
OPENEYE_Name	3-[(2~{S})-2-aminopropyl]-1~{H}-indol-5-ol
SMILES	c1cc(cc2c1[nH]cc2CC(C)N)O
Canonical_SMILES	C[C@@H](Cc1c[nH]c2c1cc(O)cc2)N
InChI	1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3
InChI_3D	1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:9,2,1,10,3,4,11,6,8,5,7,13,12,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;4.2628,-1.9057,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.6344,-2.2403,0;4.3668,-1.4166,0;-.8646,-1.0013,0;
Duplicates	ChEBI48297_p0;ChEBI48298_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p0.sdf