CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109589_p0 (10311)

Formula C₂₀H₂₇NO

MW 297.44

InChIKey AAJRSNRXMUUFIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.8522

PSA 35.25

MR 94.0954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.47274

PM7_Total_Energy_ev -3302.45477

PM7_Electronic_Energy_ev -27483.78115

PM7_Dipole_Debye 3.08541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 330.38

PM7_COSMO_Volue_cubic_ang 416.63

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.1935

PM7_Electronigativity_ev 4.1935

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 1.9480937465381634

OPENEYE_Name 2-[2-methoxy-4-(5-phenylpentyl)phenyl]ethanamine

SMILES c1ccc(cc1)CCCCCc2ccc(c(c2)OC)CCN

Canonical_SMILES NCCc1ccc(cc1OC)CCCCCc1ccccc1

InChI 1/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3

InChI_3D 1S/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3

AuxInfo 1/0/N:13,1,19,2,3,17,18,4,5,14,15,6,7,16,20,8,9,10,11,12,21,22/E:(4,5)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15;s17s18;s16;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,8.5117,0;-.8697,9.5117,0;.8698,8.5143,0;0,2.0104,0;0,8.0104,0;.0001,10.0156,0;.8743,9.5194,0;2.6063,9.5219,0;0,3.0104,0;0,7.0104,0;-.0043,11.0155,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-.0087,12.0155,0;-.0131,13.0155,0;1.7396,10.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,8.261,0;-1.3034,9.7604,0;1.3024,8.2636,0;2.3569,9.0885,0;2.8557,9.9553,0;3.0397,9.2725,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5043,11.0133,0;.4957,11.0177,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5087,12.0133,0;.4913,12.0177,0;-.4472,13.2636,0;.4188,13.2674,0;

Duplicates CHEMBL109589_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p0.sdf

Formula	C₂₀H₂₇NO
MW	297.44
InChIKey	AAJRSNRXMUUFIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.8522
PSA	35.25
MR	94.0954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.47274
PM7_Total_Energy_ev	-3302.45477
PM7_Electronic_Energy_ev	-27483.78115
PM7_Dipole_Debye	3.08541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	330.38
PM7_COSMO_Volue_cubic_ang	416.63
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.1935
PM7_Electronigativity_ev	4.1935
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	1.9480937465381634
OPENEYE_Name	2-[2-methoxy-4-(5-phenylpentyl)phenyl]ethanamine
SMILES	c1ccc(cc1)CCCCCc2ccc(c(c2)OC)CCN
Canonical_SMILES	NCCc1ccc(cc1OC)CCCCCc1ccccc1
InChI	1/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3
InChI_3D	1S/C20H27NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15,21H2,1H3
AuxInfo	1/0/N:13,1,19,2,3,17,18,4,5,14,15,6,7,16,20,8,9,10,11,12,21,22/E:(4,5)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15;s17s18;s16;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,8.5117,0;-.8697,9.5117,0;.8698,8.5143,0;0,2.0104,0;0,8.0104,0;.0001,10.0156,0;.8743,9.5194,0;2.6063,9.5219,0;0,3.0104,0;0,7.0104,0;-.0043,11.0155,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-.0087,12.0155,0;-.0131,13.0155,0;1.7396,10.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,8.261,0;-1.3034,9.7604,0;1.3024,8.2636,0;2.3569,9.0885,0;2.8557,9.9553,0;3.0397,9.2725,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5043,11.0133,0;.4957,11.0177,0;-.5,4.0104,0;.5,4.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5087,12.0133,0;.4913,12.0177,0;-.4472,13.2636,0;.4188,13.2674,0;
Duplicates	CHEMBL109589_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109589_p0.sdf