CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8613_p7 (3866)

Formula C₁₂H₁₇N₂O

MW 205.28

InChIKey SPCIYGNTAMCTRO-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 132.49293

PM7_Total_Energy_ev -2364.4921

PM7_Electronic_Energy_ev -15400.38566

PM7_Dipole_Debye 12.24482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.009

PM7_LUMO_Energy_ev -3.721

PM7_COSMO_Area_square_ang 244.25

PM7_COSMO_Volue_cubic_ang 265.19

PM7_Electron_Affinity_ev 3.721

PM7_Ionization_Energy_ev 11.009

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -7.365

PM7_Electronigativity_ev 7.365

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 7.442813529088913

OPENEYE_Name 2-(4-hydroxy-1~{H}-indol-3-yl)ethyl-dimethyl-ammonium

SMILES c1cc2c(c(c[nH]2)CC[NH+](C)C)c(c1)O

Canonical_SMILES C[NH+](CCc1c[nH]c2c1c(O)ccc2)C

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

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

AuxInfo 1/1/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s14;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;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;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.4173,-2.3812,0;4.7263,-3.3323,0;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;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.3004,-1.748,0;3.1452,-3.3202,0;

Duplicates ChEBI8613_p7;ChEBI193059

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p7.sdf

Formula	C₁₂H₁₇N₂O
MW	205.28
InChIKey	SPCIYGNTAMCTRO-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	132.49293
PM7_Total_Energy_ev	-2364.4921
PM7_Electronic_Energy_ev	-15400.38566
PM7_Dipole_Debye	12.24482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.009
PM7_LUMO_Energy_ev	-3.721
PM7_COSMO_Area_square_ang	244.25
PM7_COSMO_Volue_cubic_ang	265.19
PM7_Electron_Affinity_ev	3.721
PM7_Ionization_Energy_ev	11.009
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-7.365
PM7_Electronigativity_ev	7.365
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	7.442813529088913
OPENEYE_Name	2-(4-hydroxy-1~{H}-indol-3-yl)ethyl-dimethyl-ammonium
SMILES	c1cc2c(c(c[nH]2)CC[NH+](C)C)c(c1)O
Canonical_SMILES	C[NH+](CCc1c[nH]c2c1c(O)ccc2)C
InChI	1/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3/p+1/fC12H17N2O/h14H/q+1
InChI_3D	1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15/E:(1,2)/F:m/E:m/rA:32nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s14;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;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;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.4173,-2.3812,0;4.7263,-3.3323,0;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;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.3004,-1.748,0;3.1452,-3.3202,0;
Duplicates	ChEBI8613_p7;ChEBI193059
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8613_p7.sdf