CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110268_s0_p0 (11099)

Formula C₂₆H₃₅NO₄

MW 425.57

InChIKey PNORNHQDZBPDRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 5.1499

PSA 48

MR 124.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.76575

PM7_Total_Energy_ev -5032.34849

PM7_Electronic_Energy_ev -43050.92876

PM7_Dipole_Debye 3.34127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 479.63

PM7_COSMO_Volue_cubic_ang 550.79

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.5532884857646763

OPENEYE_Name (2~{R})-2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-indan-1-one

SMILES c1ccc(c(c1)CN(CC)CCCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC

Canonical_SMILES CCN(Cc1ccccc1OC)CCCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC

InChI 1/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3

InChI_3D 1S/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:16,17,19,18,25,23,22,1,2,24,21,3,4,26,14,6,5,20,15,9,8,7,10,12,11,13,27,28,29,31,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s23;s16;s24;s20s25s26;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:11.3614,-2.1032,0;12.1085,-2.768,0;10.4103,-2.4123,0;11.9024,-3.7518,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;10.2043,-3.3962,0;10.9493,-4.0709,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.8864,-5.9706,0;11.4894,-5.7166,0;-.8639,-1.5012,0;-1.732,1.0008,0;9.2532,-3.7052,0;4.5863,-.6687,0;5.3295,-1.3378,0;6.0727,-2.0069,0;6.8158,-2.676,0;8.0943,-4.9924,0;7.559,-3.3451,0;8.3022,-4.0143,0;3.0028,-1.2637,0;10.7443,-5.0497,0;-.8653,-.5012,0;-.8675,1.5033,0;11.4639,-1.6138,0;12.5833,-2.6113,0;10.0382,-2.0783,0;12.276,-4.0842,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;7.3974,-5.8666,0;8.3755,-6.0745,0;7.7825,-6.4596,0;11.8229,-5.344,0;11.156,-6.0891,0;11.862,-6.05,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;9.4078,-4.1807,0;9.0987,-3.2297,0;4.9209,-.2971,0;4.2518,-1.0403,0;5.6641,-.9663,0;4.995,-1.7094,0;6.4072,-1.6354,0;5.7381,-2.3785,0;7.1504,-2.3045,0;6.4813,-3.0476,0;7.6052,-4.8885,0;8.5834,-5.0963,0;7.8936,-2.9736,0;7.2245,-3.7167,0;

Duplicates CHEMBL110268_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p0.sdf

Formula	C₂₆H₃₅NO₄
MW	425.57
InChIKey	PNORNHQDZBPDRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	5.1499
PSA	48
MR	124.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.76575
PM7_Total_Energy_ev	-5032.34849
PM7_Electronic_Energy_ev	-43050.92876
PM7_Dipole_Debye	3.34127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	479.63
PM7_COSMO_Volue_cubic_ang	550.79
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.5532884857646763
OPENEYE_Name	(2~{R})-2-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]-5,6-dimethoxy-indan-1-one
SMILES	c1ccc(c(c1)CN(CC)CCCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC
Canonical_SMILES	CCN(Cc1ccccc1OC)CCCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC
InChI	1/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3
InChI_3D	1S/C26H35NO4/c1-5-27(18-20-12-8-9-13-23(20)29-2)14-10-6-7-11-19-15-21-16-24(30-3)25(31-4)17-22(21)26(19)28/h8-9,12-13,16-17,19H,5-7,10-11,14-15,18H2,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:16,17,19,18,25,23,22,1,2,24,21,3,4,26,14,6,5,20,15,9,8,7,10,12,11,13,27,28,29,31,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s23;s16;s24;s20s25s26;d13;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:11.3614,-2.1032,0;12.1085,-2.768,0;10.4103,-2.4123,0;11.9024,-3.7518,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;10.2043,-3.3962,0;10.9493,-4.0709,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.8864,-5.9706,0;11.4894,-5.7166,0;-.8639,-1.5012,0;-1.732,1.0008,0;9.2532,-3.7052,0;4.5863,-.6687,0;5.3295,-1.3378,0;6.0727,-2.0069,0;6.8158,-2.676,0;8.0943,-4.9924,0;7.559,-3.3451,0;8.3022,-4.0143,0;3.0028,-1.2637,0;10.7443,-5.0497,0;-.8653,-.5012,0;-.8675,1.5033,0;11.4639,-1.6138,0;12.5833,-2.6113,0;10.0382,-2.0783,0;12.276,-4.0842,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;7.3974,-5.8666,0;8.3755,-6.0745,0;7.7825,-6.4596,0;11.8229,-5.344,0;11.156,-6.0891,0;11.862,-6.05,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;9.4078,-4.1807,0;9.0987,-3.2297,0;4.9209,-.2971,0;4.2518,-1.0403,0;5.6641,-.9663,0;4.995,-1.7094,0;6.4072,-1.6354,0;5.7381,-2.3785,0;7.1504,-2.3045,0;6.4813,-3.0476,0;7.6052,-4.8885,0;8.5834,-5.0963,0;7.8936,-2.9736,0;7.2245,-3.7167,0;
Duplicates	CHEMBL110268_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110268_s0_p0.sdf