CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111150_p7 (12108)

Formula C₂₀H₃₃N₂O

MW 317.49

InChIKey BWGQNOPSHAYCQP-JNZWQFGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 7

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 1

XLogP3 0

XLogP 5.44

logP 4.3277

PSA 52.66

MR 101.532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.84067

PM7_Total_Energy_ev -3563.81257

PM7_Electronic_Energy_ev -27940.6248

PM7_Dipole_Debye 27.21523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 405.01

PM7_COSMO_Volue_cubic_ang 438.21

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -7.3065

PM7_Electronigativity_ev 7.3065

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 7.399160395010395

OPENEYE_Name 2-[5-(7,7-dimethyloctoxy)-1~{H}-indol-3-yl]ethylammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCCCC(C)(C)C

Canonical_SMILES [NH3+]CCc1c[nH]c2c1cc(OCCCCCCC(C)(C)C)cc2

InChI 1/C20H32N2O/c1-20(2,3)11-6-4-5-7-13-23-17-8-9-19-18(14-17)16(10-12-21)15-22-19/h8-9,14-15,22H,4-7,10-13,21H2,1-3H3/p+1/fC20H33N2O/h21H/q+1

InChI_3D 1S/C20H32N2O/c1-20(2,3)11-6-4-5-7-13-23-17-8-9-19-18(14-17)16(10-12-21)15-22-19/h8-9,14-15,22H,4-7,10-13,21H2,1-3H3/p+1

AuxInfo 1/1/N:9,10,11,13,14,15,16,2,1,12,17,18,19,3,4,6,8,5,7,20,22,21,23/E:(1,2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s6;;s13;s13;s14;s15;s12;s16;s9s10s11s17;s4s7;s18;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s22;s22;/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;;-4.8595,-4.507,0;-3.861,-3.5056,0;-3.8581,-5.5056,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-.861,-3.5012,0;-1.8595,-4.5027,0;-.8624,-2.5012,0;-2.8595,-4.5041,0;3.3117,-2.2146,0;-.8639,-1.5013,0;-3.8595,-4.5056,0;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;-4.8588,-5.007,0;-4.8602,-4.007,0;-5.3595,-4.5078,0;-3.361,-3.5049,0;-4.361,-3.5063,0;-3.8617,-3.0056,0;-3.3581,-5.5049,0;-4.3581,-5.5063,0;-3.8573,-6.0056,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.8588,-5.0012,0;-.3595,-4.5005,0;-1.361,-3.502,0;-.361,-3.5005,0;-1.8588,-5.0027,0;-1.8602,-4.0027,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-2.8588,-5.0041,0;-2.8602,-4.0041,0;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 CHEMBL111150_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p7.sdf

Formula	C₂₀H₃₃N₂O
MW	317.49
InChIKey	BWGQNOPSHAYCQP-JNZWQFGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	7
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	1
XLogP3	0
XLogP	5.44
logP	4.3277
PSA	52.66
MR	101.532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.84067
PM7_Total_Energy_ev	-3563.81257
PM7_Electronic_Energy_ev	-27940.6248
PM7_Dipole_Debye	27.21523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	405.01
PM7_COSMO_Volue_cubic_ang	438.21
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-7.3065
PM7_Electronigativity_ev	7.3065
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	7.399160395010395
OPENEYE_Name	2-[5-(7,7-dimethyloctoxy)-1~{H}-indol-3-yl]ethylammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCCCC(C)(C)C
Canonical_SMILES	[NH3+]CCc1c[nH]c2c1cc(OCCCCCCC(C)(C)C)cc2
InChI	1/C20H32N2O/c1-20(2,3)11-6-4-5-7-13-23-17-8-9-19-18(14-17)16(10-12-21)15-22-19/h8-9,14-15,22H,4-7,10-13,21H2,1-3H3/p+1/fC20H33N2O/h21H/q+1
InChI_3D	1S/C20H32N2O/c1-20(2,3)11-6-4-5-7-13-23-17-8-9-19-18(14-17)16(10-12-21)15-22-19/h8-9,14-15,22H,4-7,10-13,21H2,1-3H3/p+1
AuxInfo	1/1/N:9,10,11,13,14,15,16,2,1,12,17,18,19,3,4,6,8,5,7,20,22,21,23/E:(1,2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s6;;s13;s13;s14;s15;s12;s16;s9s10s11s17;s4s7;s18;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s22;s22;/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;;-4.8595,-4.507,0;-3.861,-3.5056,0;-3.8581,-5.5056,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-.861,-3.5012,0;-1.8595,-4.5027,0;-.8624,-2.5012,0;-2.8595,-4.5041,0;3.3117,-2.2146,0;-.8639,-1.5013,0;-3.8595,-4.5056,0;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;-4.8588,-5.007,0;-4.8602,-4.007,0;-5.3595,-4.5078,0;-3.361,-3.5049,0;-4.361,-3.5063,0;-3.8617,-3.0056,0;-3.3581,-5.5049,0;-4.3581,-5.5063,0;-3.8573,-6.0056,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.8588,-5.0012,0;-.3595,-4.5005,0;-1.361,-3.502,0;-.361,-3.5005,0;-1.8588,-5.0027,0;-1.8602,-4.0027,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-2.8588,-5.0041,0;-2.8602,-4.0041,0;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	CHEMBL111150_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p7.sdf