CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107617_p7 (8136)

Formula C₂₁H₃₅N₂O

MW 331.52

InChIKey XBYWXUUTLMJGRO-LGHWMCCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 8

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 5.93

logP 4.7178

PSA 52.66

MR 106.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.85599

PM7_Total_Energy_ev -3713.77309

PM7_Electronic_Energy_ev -29493.76091

PM7_Dipole_Debye 29.61315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev -3.7

PM7_COSMO_Area_square_ang 425.23

PM7_COSMO_Volue_cubic_ang 458.53

PM7_Electron_Affinity_ev 3.7

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -7.306

PM7_Electronigativity_ev 7.306

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 7.40122518025513

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

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

Canonical_SMILES [NH3+]CCc1c[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/p+1/fC21H35N2O/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.4783,-1.1091,0;2.5272,-1.4181,0;-.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;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 CHEMBL107617_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p7.sdf

Formula	C₂₁H₃₅N₂O
MW	331.52
InChIKey	XBYWXUUTLMJGRO-LGHWMCCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	8
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	5.93
logP	4.7178
PSA	52.66
MR	106.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.85599
PM7_Total_Energy_ev	-3713.77309
PM7_Electronic_Energy_ev	-29493.76091
PM7_Dipole_Debye	29.61315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	-3.7
PM7_COSMO_Area_square_ang	425.23
PM7_COSMO_Volue_cubic_ang	458.53
PM7_Electron_Affinity_ev	3.7
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-7.306
PM7_Electronigativity_ev	7.306
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	7.40122518025513
OPENEYE_Name	2-[5-(8,8-dimethylnonoxy)-1~{H}-indol-3-yl]ethylammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCCCCC(C)(C)C
Canonical_SMILES	[NH3+]CCc1c[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/p+1/fC21H35N2O/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.4783,-1.1091,0;2.5272,-1.4181,0;-.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;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	CHEMBL107617_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107617_p7.sdf