CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107617_p0 (8135)

Formula C₂₁H₃₄N₂O

MW 330.51

InChIKey XBYWXUUTLMJGRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 8

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 5.93

logP 6.1349

PSA 51.04

MR 105.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.5154

PM7_Total_Energy_ev -3706.70882

PM7_Electronic_Energy_ev -29195.40351

PM7_Dipole_Debye 2.83906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 421.79

PM7_COSMO_Volue_cubic_ang 456.27

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 2.1561474438515944

OPENEYE_Name 2-[5-(8,8-dimethylnonoxy)-1~{H}-indol-3-yl]ethanamine

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

Canonical_SMILES NCCc1c[nH]c2c1cc(OCCCCCCCC(C)(C)C)cc2

InChI 1/C21H34N2O/c1-21(2,3)12-7-5-4-6-8-14-24-18-9-10-20-19(15-18)17(11-13-22)16-23-20/h9-10,15-16,23H,4-8,11-14,22H2,1-3H3

InChI_3D 1S/C21H34N2O/c1-21(2,3)12-7-5-4-6-8-14-24-18-9-10-20-19(15-18)17(11-13-22)16-23-20/h9-10,15-16,23H,4-8,11-14,22H2,1-3H3

AuxInfo 1/0/N:9,10,11,13,14,15,16,17,2,1,12,18,19,20,3,4,6,8,5,7,21,23,22,24/E:(1,2,3)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s6;;s13;s13;s14;s15;s16;s12;s17;s9s10s11s18;s4s7;s19;s8s20;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;s20;s20;s22;s23;s23;/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;;-5.8595,-4.5085,0;-4.861,-3.507,0;-4.8581,-5.507,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-1.8595,-4.5027,0;-.861,-3.5012,0;-2.8595,-4.5041,0;-.8624,-2.5012,0;-3.8595,-4.5056,0;3.3117,-2.2146,0;-.8639,-1.5013,0;-4.8595,-4.507,0;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;-5.8588,-5.0085,0;-5.8602,-4.0085,0;-6.3595,-4.5092,0;-5.361,-3.5078,0;-4.361,-3.5063,0;-4.8617,-3.007,0;-4.3581,-5.5063,0;-5.3581,-5.5078,0;-4.8573,-6.007,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.3595,-4.5005,0;-.8588,-5.0012,0;-1.8588,-5.0027,0;-1.8602,-4.0027,0;-1.361,-3.502,0;-.361,-3.5005,0;-2.8588,-5.0041,0;-2.8602,-4.0041,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-3.8588,-5.0056,0;-3.8602,-4.0056,0;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 CHEMBL107617_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p0.sdf

Formula	C₂₁H₃₄N₂O
MW	330.51
InChIKey	XBYWXUUTLMJGRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	8
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	5.93
logP	6.1349
PSA	51.04
MR	105.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.5154
PM7_Total_Energy_ev	-3706.70882
PM7_Electronic_Energy_ev	-29195.40351
PM7_Dipole_Debye	2.83906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	421.79
PM7_COSMO_Volue_cubic_ang	456.27
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	2.1561474438515944
OPENEYE_Name	2-[5-(8,8-dimethylnonoxy)-1~{H}-indol-3-yl]ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCN)OCCCCCCCC(C)(C)C
Canonical_SMILES	NCCc1c[nH]c2c1cc(OCCCCCCCC(C)(C)C)cc2
InChI	1/C21H34N2O/c1-21(2,3)12-7-5-4-6-8-14-24-18-9-10-20-19(15-18)17(11-13-22)16-23-20/h9-10,15-16,23H,4-8,11-14,22H2,1-3H3
InChI_3D	1S/C21H34N2O/c1-21(2,3)12-7-5-4-6-8-14-24-18-9-10-20-19(15-18)17(11-13-22)16-23-20/h9-10,15-16,23H,4-8,11-14,22H2,1-3H3
AuxInfo	1/0/N:9,10,11,13,14,15,16,17,2,1,12,18,19,20,3,4,6,8,5,7,21,23,22,24/E:(1,2,3)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s6;;s13;s13;s14;s15;s16;s12;s17;s9s10s11s18;s4s7;s19;s8s20;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;s20;s20;s22;s23;s23;/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;;-5.8595,-4.5085,0;-4.861,-3.507,0;-4.8581,-5.507,0;3.0028,-1.2636,0;-.8595,-4.5012,0;-1.8595,-4.5027,0;-.861,-3.5012,0;-2.8595,-4.5041,0;-.8624,-2.5012,0;-3.8595,-4.5056,0;3.3117,-2.2146,0;-.8639,-1.5013,0;-4.8595,-4.507,0;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;-5.8588,-5.0085,0;-5.8602,-4.0085,0;-6.3595,-4.5092,0;-5.361,-3.5078,0;-4.361,-3.5063,0;-4.8617,-3.007,0;-4.3581,-5.5063,0;-5.3581,-5.5078,0;-4.8573,-6.007,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.3595,-4.5005,0;-.8588,-5.0012,0;-1.8588,-5.0027,0;-1.8602,-4.0027,0;-1.361,-3.502,0;-.361,-3.5005,0;-2.8588,-5.0041,0;-2.8602,-4.0041,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-3.8588,-5.0056,0;-3.8602,-4.0056,0;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	CHEMBL107617_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p0.sdf