CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107149_p0 (7603)

Formula C₂₅H₃₇NO₃

MW 399.57

InChIKey QJHXPOBPQLCQSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 5.7275

PSA 30.93

MR 121.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.06044

PM7_Total_Energy_ev -4641.26184

PM7_Electronic_Energy_ev -40066.3227

PM7_Dipole_Debye 1.3965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 466.88

PM7_COSMO_Volue_cubic_ang 547.88

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.0515

PM7_Electronigativity_ev 4.0515

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 1.9363751622036098

OPENEYE_Name 7-(3,4-dimethoxyphenyl)-~{N}-ethyl-~{N}-[(2-methoxyphenyl)methyl]heptan-1-amine

SMILES c1ccc(c(c1)CN(CC)CCCCCCCc2ccc(c(c2)OC)OC)OC

Canonical_SMILES CCN(Cc1ccccc1OC)CCCCCCCc1ccc(c(c1)OC)OC

InChI 1/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3

InChI_3D 1S/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,24,21,20,22,19,1,2,23,17,3,5,4,6,25,7,18,8,9,10,11,12,26,27,28,29/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;;;s8;s9;s17;s19;s20;s21;s22;s13;s23;s18s24s25;s10s14;s11s15;s12s16;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;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;9.5174,-2.5229,0;-.8675,1.5027,0;10.3797,-3.0292,0;10.3916,-1.0241,0;9.5189,-1.5228,0;.8675,1.5027,0;0,2.0104,0;11.2525,-2.5304,0;11.2628,-1.5253,0;2.6084,4.4976,0;-.866,3.5104,0;12.1075,-4.0368,0;12.9949,-1.533,0;8.6543,-1.0203,0;1.735,2.0001,0;7.7898,-.5177,0;6.9252,-.0152,0;6.0607,.4874,0;5.1961,.9899,0;4.3316,1.4925,0;2.6054,3.4976,0;3.467,1.995,0;2.6025,2.4976,0;0,3.0104,0;12.1148,-3.0368,0;12.131,-1.0292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.0833,-2.771,0;-1.3012,1.7514,0;10.3768,-3.5292,0;10.3923,-.5241,0;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;11.6075,-4.0331,0;12.6074,-4.0404,0;12.1038,-4.5367,0;13.2468,-1.1011,0;12.743,-1.9649,0;13.4268,-1.7849,0;8.403,-1.4526,0;8.9056,-.588,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5385,-.95,0;8.041,-.0855,0;6.6739,-.4475,0;7.1765,.4171,0;5.8094,.0551,0;6.312,.9196,0;4.9449,.5577,0;5.4474,1.4222,0;4.0803,1.0602,0;4.5829,1.9248,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;

Duplicates CHEMBL107149_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p0.sdf

Formula	C₂₅H₃₇NO₃
MW	399.57
InChIKey	QJHXPOBPQLCQSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	5.7275
PSA	30.93
MR	121.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.06044
PM7_Total_Energy_ev	-4641.26184
PM7_Electronic_Energy_ev	-40066.3227
PM7_Dipole_Debye	1.3965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	466.88
PM7_COSMO_Volue_cubic_ang	547.88
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.0515
PM7_Electronigativity_ev	4.0515
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	1.9363751622036098
OPENEYE_Name	7-(3,4-dimethoxyphenyl)-~{N}-ethyl-~{N}-[(2-methoxyphenyl)methyl]heptan-1-amine
SMILES	c1ccc(c(c1)CN(CC)CCCCCCCc2ccc(c(c2)OC)OC)OC
Canonical_SMILES	CCN(Cc1ccccc1OC)CCCCCCCc1ccc(c(c1)OC)OC
InChI	1/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3
InChI_3D	1S/C25H37NO3/c1-5-26(20-22-14-10-11-15-23(22)27-2)18-12-8-6-7-9-13-21-16-17-24(28-3)25(19-21)29-4/h10-11,14-17,19H,5-9,12-13,18,20H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,24,21,20,22,19,1,2,23,17,3,5,4,6,25,7,18,8,9,10,11,12,26,27,28,29/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;;;s8;s9;s17;s19;s20;s21;s22;s13;s23;s18s24s25;s10s14;s11s15;s12s16;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;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;9.5174,-2.5229,0;-.8675,1.5027,0;10.3797,-3.0292,0;10.3916,-1.0241,0;9.5189,-1.5228,0;.8675,1.5027,0;0,2.0104,0;11.2525,-2.5304,0;11.2628,-1.5253,0;2.6084,4.4976,0;-.866,3.5104,0;12.1075,-4.0368,0;12.9949,-1.533,0;8.6543,-1.0203,0;1.735,2.0001,0;7.7898,-.5177,0;6.9252,-.0152,0;6.0607,.4874,0;5.1961,.9899,0;4.3316,1.4925,0;2.6054,3.4976,0;3.467,1.995,0;2.6025,2.4976,0;0,3.0104,0;12.1148,-3.0368,0;12.131,-1.0292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.0833,-2.771,0;-1.3012,1.7514,0;10.3768,-3.5292,0;10.3923,-.5241,0;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;11.6075,-4.0331,0;12.6074,-4.0404,0;12.1038,-4.5367,0;13.2468,-1.1011,0;12.743,-1.9649,0;13.4268,-1.7849,0;8.403,-1.4526,0;8.9056,-.588,0;1.4863,2.4339,0;1.9837,1.5664,0;7.5385,-.95,0;8.041,-.0855,0;6.6739,-.4475,0;7.1765,.4171,0;5.8094,.0551,0;6.312,.9196,0;4.9449,.5577,0;5.4474,1.4222,0;4.0803,1.0602,0;4.5829,1.9248,0;3.1054,3.4961,0;2.1054,3.4991,0;3.2158,1.5628,0;3.7183,2.4273,0;
Duplicates	CHEMBL107149_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107149_p0.sdf