CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111150_p0 (12107)

Formula C₂₀H₃₂N₂O

MW 316.49

InChIKey BWGQNOPSHAYCQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.7448

PSA 51.04

MR 100.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.54046

PM7_Total_Energy_ev -3556.74904

PM7_Electronic_Energy_ev -27639.92632

PM7_Dipole_Debye 2.8201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.196

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 401.73

PM7_COSMO_Volue_cubic_ang 435.36

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 8.196

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.167

PM7_Electronigativity_ev 4.167

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.1548633655994043

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

SMILES c1cc(cc2c1[nH]cc2CCN)OCCCCCCC(C)(C)C

Canonical_SMILES NCCc1c[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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5272,-1.4181,0;3.4783,-1.1091,0;-.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;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates CHEMBL111150_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p0.sdf

Formula	C₂₀H₃₂N₂O
MW	316.49
InChIKey	BWGQNOPSHAYCQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.7448
PSA	51.04
MR	100.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.54046
PM7_Total_Energy_ev	-3556.74904
PM7_Electronic_Energy_ev	-27639.92632
PM7_Dipole_Debye	2.8201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.196
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	401.73
PM7_COSMO_Volue_cubic_ang	435.36
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	8.196
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.167
PM7_Electronigativity_ev	4.167
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.1548633655994043
OPENEYE_Name	2-[5-(7,7-dimethyloctoxy)-1~{H}-indol-3-yl]ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCN)OCCCCCCC(C)(C)C
Canonical_SMILES	NCCc1c[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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5272,-1.4181,0;3.4783,-1.1091,0;-.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;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	CHEMBL111150_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111150_p0.sdf