CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190950_p0_t1 (104820)

Formula C₁₃H₁₇N₂O

MW 217.29

InChIKey VUEABBGODWKGTK-VPFVEKRPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.8144

PSA 41.77

MR 70.0164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.68221

PM7_Total_Energy_ev -2486.73053

PM7_Electronic_Energy_ev -16986.3123

PM7_Dipole_Debye 17.01992

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 245.01

PM7_COSMO_Volue_cubic_ang 271.27

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 7.05

PM7_Global_Hardness_ev 3.525

PM7_Global_Softness_ev 0.28368794326241137

PM7_Chemical_Potential_ev -7.426

PM7_Electronigativity_ev 7.426

PM7_Back_Donation_Energy_ev -0.88125

PM7_Electrophilicity_ev 7.822053333333334

OPENEYE_Name 1-piperidin-1-ium-4-ylindol-2-ol

SMILES c1ccc2c(c1)cc(n2C3CC[NH2+]CC3)O

Canonical_SMILES Oc1cc2c(n1C1CC[NH2+]CC1)cccc2

InChI 1/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,9,11,14,16H,5-8H2/p+1/fC13H17N2O/h14H/q+1

InChI_3D 1S/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,9,11,14,16H,5-8H2/p+1

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,5,6,13,7,8,15,14,16/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s10;s9s10;s7s8s13;s11s12;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;2.7393,3.0499,0;5.0915,4.5243,0;5.4335,3.9782,0;4.5358,.0694,0;

Duplicates ChEBI190950_p0_t1;ChEBI190950_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t1.sdf

Formula	C₁₃H₁₇N₂O
MW	217.29
InChIKey	VUEABBGODWKGTK-VPFVEKRPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.8144
PSA	41.77
MR	70.0164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.68221
PM7_Total_Energy_ev	-2486.73053
PM7_Electronic_Energy_ev	-16986.3123
PM7_Dipole_Debye	17.01992
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	245.01
PM7_COSMO_Volue_cubic_ang	271.27
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	7.05
PM7_Global_Hardness_ev	3.525
PM7_Global_Softness_ev	0.28368794326241137
PM7_Chemical_Potential_ev	-7.426
PM7_Electronigativity_ev	7.426
PM7_Back_Donation_Energy_ev	-0.88125
PM7_Electrophilicity_ev	7.822053333333334
OPENEYE_Name	1-piperidin-1-ium-4-ylindol-2-ol
SMILES	c1ccc2c(c1)cc(n2C3CC[NH2+]CC3)O
Canonical_SMILES	Oc1cc2c(n1C1CC[NH2+]CC1)cccc2
InChI	1/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,9,11,14,16H,5-8H2/p+1/fC13H17N2O/h14H/q+1
InChI_3D	1S/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,9,11,14,16H,5-8H2/p+1
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,5,6,13,7,8,15,14,16/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s10;s9s10;s7s8s13;s11s12;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;2.7393,3.0499,0;5.0915,4.5243,0;5.4335,3.9782,0;4.5358,.0694,0;
Duplicates	ChEBI190950_p0_t1;ChEBI190950_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t1.sdf