CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48294_p7 (13934)

Formula C₁₁H₁₅N₂O

MW 191.25

InChIKey ASUSBMNYRHGZIG-AUNUCSJXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 0.6092

PSA 52.63

MR 58.9611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.25729

PM7_Total_Energy_ev -2214.40343

PM7_Electronic_Energy_ev -13345.88919

PM7_Dipole_Debye 16.74911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.152

PM7_LUMO_Energy_ev -3.917

PM7_COSMO_Area_square_ang 236.26

PM7_COSMO_Volue_cubic_ang 243.14

PM7_Electron_Affinity_ev 3.917

PM7_Ionization_Energy_ev 11.152

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 7.84639809951624

OPENEYE_Name 2-(5-hydroxy-1~{H}-indol-3-yl)ethyl-methyl-ammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH2+]C)O

Canonical_SMILES C[NH2+]CCc1c[nH]c2c1cc(O)cc2

InChI 1/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3/p+1/fC11H15N2O/h12H/q+1

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

AuxInfo 1/1/N:9,2,1,10,11,3,4,6,8,5,7,13,12,14/F:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s10;s4s7;s9s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s13;/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;;3.9297,-4.1168,0;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;3.7858,.5023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;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;3.1452,-3.3202,0;-.8646,-1.0013,0;4.0962,-3.0112,0;

Duplicates ChEBI48294_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p7.sdf

Formula	C₁₁H₁₅N₂O
MW	191.25
InChIKey	ASUSBMNYRHGZIG-AUNUCSJXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	0.6092
PSA	52.63
MR	58.9611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.25729
PM7_Total_Energy_ev	-2214.40343
PM7_Electronic_Energy_ev	-13345.88919
PM7_Dipole_Debye	16.74911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.152
PM7_LUMO_Energy_ev	-3.917
PM7_COSMO_Area_square_ang	236.26
PM7_COSMO_Volue_cubic_ang	243.14
PM7_Electron_Affinity_ev	3.917
PM7_Ionization_Energy_ev	11.152
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	7.84639809951624
OPENEYE_Name	2-(5-hydroxy-1~{H}-indol-3-yl)ethyl-methyl-ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH2+]C)O
Canonical_SMILES	C[NH2+]CCc1c[nH]c2c1cc(O)cc2
InChI	1/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3/p+1/fC11H15N2O/h12H/q+1
InChI_3D	1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3/p+1
AuxInfo	1/1/N:9,2,1,10,11,3,4,6,8,5,7,13,12,14/F:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s10;s4s7;s9s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s13;/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;;3.9297,-4.1168,0;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;3.7858,.5023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;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;3.1452,-3.3202,0;-.8646,-1.0013,0;4.0962,-3.0112,0;
Duplicates	ChEBI48294_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p7.sdf