CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101328_p7 (1411)

Formula C₁₄H₁₇N₂O

MW 229.3

InChIKey DJOAYTZWPNZMQY-PLIOKEKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

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 1.5

logP 2.7445

PSA 40.46

MR 75.3004

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.98035

PM7_Total_Energy_ev -2609.68663

PM7_Electronic_Energy_ev -17664.08772

PM7_Dipole_Debye 14.63405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.085

PM7_LUMO_Energy_ev -3.816

PM7_COSMO_Area_square_ang 263.99

PM7_COSMO_Volue_cubic_ang 286.18

PM7_Electron_Affinity_ev 3.816

PM7_Ionization_Energy_ev 11.085

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -7.4505

PM7_Electronigativity_ev 7.4505

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 7.6365318819645065

OPENEYE_Name 3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indol-5-ol

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)O

Canonical_SMILES C[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(O)cc2

InChI 1/C14H16N2O/c1-16-6-2-3-10(9-16)13-8-15-14-5-4-11(17)7-12(13)14/h3-5,7-8,15,17H,2,6,9H2,1H3/p+1/fC14H17N2O/h16H/q+1

InChI_3D 1S/C14H16N2O/c1-16-6-2-3-10(9-16)13-8-15-14-5-4-11(17)7-12(13)14/h3-5,7-8,15,17H,2,6,9H2,1H3/p+1

AuxInfo 1/1/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,15,16,17/F:m/rA:34cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s16;/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;;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;-.8646,-1.0013,0;2.1423,-3.0382,0;

Duplicates CHEMBL101328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p7.sdf

Formula	C₁₄H₁₇N₂O
MW	229.3
InChIKey	DJOAYTZWPNZMQY-PLIOKEKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
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	1.5
logP	2.7445
PSA	40.46
MR	75.3004
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.98035
PM7_Total_Energy_ev	-2609.68663
PM7_Electronic_Energy_ev	-17664.08772
PM7_Dipole_Debye	14.63405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.085
PM7_LUMO_Energy_ev	-3.816
PM7_COSMO_Area_square_ang	263.99
PM7_COSMO_Volue_cubic_ang	286.18
PM7_Electron_Affinity_ev	3.816
PM7_Ionization_Energy_ev	11.085
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-7.4505
PM7_Electronigativity_ev	7.4505
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	7.6365318819645065
OPENEYE_Name	3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indol-5-ol
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)O
Canonical_SMILES	C[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(O)cc2
InChI	1/C14H16N2O/c1-16-6-2-3-10(9-16)13-8-15-14-5-4-11(17)7-12(13)14/h3-5,7-8,15,17H,2,6,9H2,1H3/p+1/fC14H17N2O/h16H/q+1
InChI_3D	1S/C14H16N2O/c1-16-6-2-3-10(9-16)13-8-15-14-5-4-11(17)7-12(13)14/h3-5,7-8,15,17H,2,6,9H2,1H3/p+1
AuxInfo	1/1/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,15,16,17/F:m/rA:34cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s16;/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;;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;-.8646,-1.0013,0;2.1423,-3.0382,0;
Duplicates	CHEMBL101328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p7.sdf