CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3210_p7 (1114)

Formula C₁₂H₁₇N₂O

MW 205.28

InChIKey VTTONGPRPXSUTJ-WXBHAOOINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 0.5605

PSA 40.46

MR 63.8624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.87187

PM7_Total_Energy_ev -2364.28259

PM7_Electronic_Energy_ev -15004.58544

PM7_Dipole_Debye 15.52645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.097

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 251.51

PM7_COSMO_Volue_cubic_ang 265.5

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 11.097

PM7_Energy_Gap_ev 7.139

PM7_Global_Hardness_ev 3.5695

PM7_Global_Softness_ev 0.28015128169211373

PM7_Chemical_Potential_ev -7.5275

PM7_Electronigativity_ev 7.5275

PM7_Back_Donation_Energy_ev -0.892375

PM7_Electrophilicity_ev 7.937141931643088

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

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

Canonical_SMILES Oc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2

InChI 1/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1/fC12H17N2O/h14H/q+1

InChI_3D 1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,2,1,11,12,3,4,6,8,5,7,13,14,15/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s11;s4s7;s9s10s12;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;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;;4.5718,-2.8567,0;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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-.8646,-1.0013,0;3.1452,-3.3202,0;

Duplicates ChEBI3210_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3210_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3210_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3210_p7.sdf

Formula	C₁₂H₁₇N₂O
MW	205.28
InChIKey	VTTONGPRPXSUTJ-WXBHAOOINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	0.5605
PSA	40.46
MR	63.8624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.87187
PM7_Total_Energy_ev	-2364.28259
PM7_Electronic_Energy_ev	-15004.58544
PM7_Dipole_Debye	15.52645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.097
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	251.51
PM7_COSMO_Volue_cubic_ang	265.5
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	11.097
PM7_Energy_Gap_ev	7.139
PM7_Global_Hardness_ev	3.5695
PM7_Global_Softness_ev	0.28015128169211373
PM7_Chemical_Potential_ev	-7.5275
PM7_Electronigativity_ev	7.5275
PM7_Back_Donation_Energy_ev	-0.892375
PM7_Electrophilicity_ev	7.937141931643088
OPENEYE_Name	2-(5-hydroxy-1~{H}-indol-3-yl)ethyl-dimethyl-ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH+](C)C)O
Canonical_SMILES	Oc1ccc2c(c1)c(CC[NH+](C)C)c[nH]2
InChI	1/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1/fC12H17N2O/h14H/q+1
InChI_3D	1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,2,1,11,12,3,4,6,8,5,7,13,14,15/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s11;s4s7;s9s10s12;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;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;;4.5718,-2.8567,0;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;4.7263,-3.3323,0;4.4173,-2.3812,0;5.0473,-2.7023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-.8646,-1.0013,0;3.1452,-3.3202,0;
Duplicates	ChEBI3210_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3210_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3210_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3210_p7.sdf