CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111376_p7 (12386)

Formula C₁₅H₂₃N₂O

MW 247.36

InChIKey NCBRBANXBGKQFO-LXVYPSTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.5213

PSA 52.66

MR 77.7568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.23883

PM7_Total_Energy_ev -2813.96814

PM7_Electronic_Energy_ev -19570.4012

PM7_Dipole_Debye 21.22279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.926

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 315.14

PM7_COSMO_Volue_cubic_ang 327.26

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 10.926

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -7.316

PM7_Electronigativity_ev 7.316

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 7.413276454293629

OPENEYE_Name 2-(5-pentoxy-1~{H}-indol-3-yl)ethylammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCC

Canonical_SMILES CCCCCOc1ccc2c(c1)c(c[nH]2)CC[NH3+]

InChI 1/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3/p+1/fC15H23N2O/h16H/q+1

InChI_3D 1S/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3/p+1

AuxInfo 1/1/N:9,11,12,13,2,1,10,14,15,3,4,6,8,5,7,17,16,18/F:m/rA:41nCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s10;s13;s4s7;s14;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;/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;;.1405,-4.4998,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-.861,-3.5012,0;-.8624,-2.5012,0;3.3117,-2.2146,0;-.8639,-1.5013,0;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;.1398,-3.9998,0;.1412,-4.9998,0;.6405,-4.4991,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3595,-4.502,0;-.8588,-5.0012,0;-1.361,-3.502,0;-.361,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates CHEMBL111376_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p7.sdf

Formula	C₁₅H₂₃N₂O
MW	247.36
InChIKey	NCBRBANXBGKQFO-LXVYPSTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.5213
PSA	52.66
MR	77.7568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.23883
PM7_Total_Energy_ev	-2813.96814
PM7_Electronic_Energy_ev	-19570.4012
PM7_Dipole_Debye	21.22279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.926
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	315.14
PM7_COSMO_Volue_cubic_ang	327.26
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	10.926
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-7.316
PM7_Electronigativity_ev	7.316
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	7.413276454293629
OPENEYE_Name	2-(5-pentoxy-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCC
Canonical_SMILES	CCCCCOc1ccc2c(c1)c(c[nH]2)CC[NH3+]
InChI	1/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3/p+1/fC15H23N2O/h16H/q+1
InChI_3D	1S/C15H22N2O/c1-2-3-4-9-18-13-5-6-15-14(10-13)12(7-8-16)11-17-15/h5-6,10-11,17H,2-4,7-9,16H2,1H3/p+1
AuxInfo	1/1/N:9,11,12,13,2,1,10,14,15,3,4,6,8,5,7,17,16,18/F:m/rA:41nCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s10;s13;s4s7;s14;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;/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;;.1405,-4.4998,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-.861,-3.5012,0;-.8624,-2.5012,0;3.3117,-2.2146,0;-.8639,-1.5013,0;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;.1398,-3.9998,0;.1412,-4.9998,0;.6405,-4.4991,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3595,-4.502,0;-.8588,-5.0012,0;-1.361,-3.502,0;-.361,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	CHEMBL111376_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111376_p7.sdf