CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108356_p0 (8922)

Formula C₂₄H₃₅NO₄

MW 401.54

InChIKey URXLAZULBLWDRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 5.1737

PSA 40.16

MR 118.249

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.9633

PM7_Total_Energy_ev -4786.15103

PM7_Electronic_Energy_ev -40462.46668

PM7_Dipole_Debye 2.64037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 458.27

PM7_COSMO_Volue_cubic_ang 530.72

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -3.9535

PM7_Electronigativity_ev 3.9535

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 1.8929589742037058

OPENEYE_Name 6-(3,4-dimethoxyphenoxy)-~{N}-ethyl-~{N}-[(2-methoxyphenyl)methyl]hexan-1-amine

SMILES c1ccc(c(c1)CN(CC)CCCCCCOc2ccc(c(c2)OC)OC)OC

Canonical_SMILES CCN(Cc1ccccc1OC)CCCCCCOc1ccc(c(c1)OC)OC

InChI 1/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3

InChI_3D 1S/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,22,18,19,1,2,20,21,3,4,5,6,23,24,7,17,8,9,10,11,12,25,26,27,28,29/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;;;;;s8;;s18;s18;s19;s13;s20;s21;s17s22s23;s10s14;s11s15;s12s16;s9s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;9.5152,-2.5241,0;9.5166,-3.5241,0;7.7801,-2.5216,0;.8675,1.5027,0;8.6514,-2.0203,0;0,2.0104,0;8.6453,-4.0254,0;7.7726,-3.5267,0;2.6084,4.4976,0;-.866,3.5104,0;9.5135,-5.5242,0;6.9044,-5.0254,0;1.735,2.0001,0;5.1961,.9899,0;6.0607,.4874,0;4.3316,1.4925,0;6.9252,-.0152,0;2.6054,3.4976,0;3.467,1.995,0;7.7898,-.5177,0;2.6025,2.4976,0;0,3.0104,0;8.6468,-5.0254,0;6.9059,-4.0254,0;8.6543,-1.0203,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9486,-2.2748,0;9.9496,-3.7742,0;7.3482,-2.2697,0;3.1084,4.4961,0;2.1084,4.4991,0;2.6099,4.9976,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;9.7629,-5.0908,0;9.2642,-5.9575,0;9.9469,-5.7735,0;7.4044,-5.0261,0;6.4044,-5.0246,0;6.9036,-5.5254,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9449,.5577,0;5.4474,1.4222,0;6.312,.9196,0;5.8094,.0551,0;4.0803,1.0602,0;4.5829,1.9248,0;7.1765,.4171,0;6.6739,-.4475,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;8.041,-.0855,0;7.5385,-.95,0;

Duplicates CHEMBL108356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p0.sdf

Formula	C₂₄H₃₅NO₄
MW	401.54
InChIKey	URXLAZULBLWDRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	5.1737
PSA	40.16
MR	118.249
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.9633
PM7_Total_Energy_ev	-4786.15103
PM7_Electronic_Energy_ev	-40462.46668
PM7_Dipole_Debye	2.64037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	458.27
PM7_COSMO_Volue_cubic_ang	530.72
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-3.9535
PM7_Electronigativity_ev	3.9535
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	1.8929589742037058
OPENEYE_Name	6-(3,4-dimethoxyphenoxy)-~{N}-ethyl-~{N}-[(2-methoxyphenyl)methyl]hexan-1-amine
SMILES	c1ccc(c(c1)CN(CC)CCCCCCOc2ccc(c(c2)OC)OC)OC
Canonical_SMILES	CCN(Cc1ccccc1OC)CCCCCCOc1ccc(c(c1)OC)OC
InChI	1/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3
InChI_3D	1S/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,22,18,19,1,2,20,21,3,4,5,6,23,24,7,17,8,9,10,11,12,25,26,27,28,29/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;;;;;s8;;s18;s18;s19;s13;s20;s21;s17s22s23;s10s14;s11s15;s12s16;s9s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;9.5152,-2.5241,0;9.5166,-3.5241,0;7.7801,-2.5216,0;.8675,1.5027,0;8.6514,-2.0203,0;0,2.0104,0;8.6453,-4.0254,0;7.7726,-3.5267,0;2.6084,4.4976,0;-.866,3.5104,0;9.5135,-5.5242,0;6.9044,-5.0254,0;1.735,2.0001,0;5.1961,.9899,0;6.0607,.4874,0;4.3316,1.4925,0;6.9252,-.0152,0;2.6054,3.4976,0;3.467,1.995,0;7.7898,-.5177,0;2.6025,2.4976,0;0,3.0104,0;8.6468,-5.0254,0;6.9059,-4.0254,0;8.6543,-1.0203,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;9.9486,-2.2748,0;9.9496,-3.7742,0;7.3482,-2.2697,0;3.1084,4.4961,0;2.1084,4.4991,0;2.6099,4.9976,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;9.7629,-5.0908,0;9.2642,-5.9575,0;9.9469,-5.7735,0;7.4044,-5.0261,0;6.4044,-5.0246,0;6.9036,-5.5254,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9449,.5577,0;5.4474,1.4222,0;6.312,.9196,0;5.8094,.0551,0;4.0803,1.0602,0;4.5829,1.9248,0;7.1765,.4171,0;6.6739,-.4475,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;8.041,-.0855,0;7.5385,-.95,0;
Duplicates	CHEMBL108356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p0.sdf