CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107572_s0_p0 (8080)

Formula C₂₅H₃₃NO₄

MW 411.54

InChIKey INXRDTYXVGUGFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.85

logP 4.7598

PSA 48

MR 119.997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.73886

PM7_Total_Energy_ev -4882.24123

PM7_Electronic_Energy_ev -43799.48904

PM7_Dipole_Debye 2.70741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 436.96

PM7_COSMO_Volue_cubic_ang 532.54

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 2.535989584660466

OPENEYE_Name (2~{R})-2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-indan-1-one

SMILES c1ccc(c(c1)CN(CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC

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

InChI 1/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3

InChI_3D 1S/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:16,17,19,18,24,1,2,22,23,21,3,4,25,14,6,5,20,15,9,8,7,10,12,11,13,26,27,28,30,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s16;s23;s20s24s25;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;/rC:10.6182,-1.4341,0;11.3653,-2.0989,0;9.6672,-1.7432,0;11.1593,-3.0827,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;9.4611,-2.727,0;10.2061,-3.4018,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.1433,-5.3015,0;10.7463,-5.0475,0;-.8639,-1.5012,0;-1.732,1.0008,0;8.5101,-3.0361,0;4.5863,-.6687,0;5.3295,-1.3378,0;6.0727,-2.0069,0;7.3511,-4.3233,0;6.8158,-2.676,0;7.559,-3.3451,0;3.0028,-1.2637,0;10.0011,-4.3806,0;-.8653,-.5012,0;-.8675,1.5033,0;10.7207,-.9447,0;11.8402,-1.9422,0;9.2951,-1.4092,0;11.5328,-3.4151,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;7.6323,-5.4054,0;6.6542,-5.1975,0;7.0393,-5.7905,0;11.0797,-4.6749,0;10.4128,-5.42,0;11.1188,-5.3809,0;-.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;8.6646,-3.5116,0;8.3555,-2.5606,0;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;6.8621,-4.2194,0;7.8402,-4.4272,0;7.1504,-2.3045,0;6.4813,-3.0476,0;

Duplicates CHEMBL107572_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p0.sdf

Formula	C₂₅H₃₃NO₄
MW	411.54
InChIKey	INXRDTYXVGUGFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.85
logP	4.7598
PSA	48
MR	119.997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.73886
PM7_Total_Energy_ev	-4882.24123
PM7_Electronic_Energy_ev	-43799.48904
PM7_Dipole_Debye	2.70741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	436.96
PM7_COSMO_Volue_cubic_ang	532.54
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	2.535989584660466
OPENEYE_Name	(2~{R})-2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-indan-1-one
SMILES	c1ccc(c(c1)CN(CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC)OC
Canonical_SMILES	CCN(Cc1ccccc1OC)CCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC
InChI	1/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3
InChI_3D	1S/C25H33NO4/c1-5-26(17-19-11-6-7-12-22(19)28-2)13-9-8-10-18-14-20-15-23(29-3)24(30-4)16-21(20)25(18)27/h6-7,11-12,15-16,18H,5,8-10,13-14,17H2,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:16,17,19,18,24,1,2,22,23,21,3,4,25,14,6,5,20,15,9,8,7,10,12,11,13,26,27,28,30,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6s7;d3;d4s9;s5;s6d11;s7;s8;s13s14;;;;;s9;s15;s21;s22;s16;s23;s20s24s25;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;/rC:10.6182,-1.4341,0;11.3653,-2.0989,0;9.6672,-1.7432,0;11.1593,-3.0827,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;9.4611,-2.727,0;10.2061,-3.4018,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.1433,-5.3015,0;10.7463,-5.0475,0;-.8639,-1.5012,0;-1.732,1.0008,0;8.5101,-3.0361,0;4.5863,-.6687,0;5.3295,-1.3378,0;6.0727,-2.0069,0;7.3511,-4.3233,0;6.8158,-2.676,0;7.559,-3.3451,0;3.0028,-1.2637,0;10.0011,-4.3806,0;-.8653,-.5012,0;-.8675,1.5033,0;10.7207,-.9447,0;11.8402,-1.9422,0;9.2951,-1.4092,0;11.5328,-3.4151,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;7.6323,-5.4054,0;6.6542,-5.1975,0;7.0393,-5.7905,0;11.0797,-4.6749,0;10.4128,-5.42,0;11.1188,-5.3809,0;-.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;8.6646,-3.5116,0;8.3555,-2.5606,0;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;6.8621,-4.2194,0;7.8402,-4.4272,0;7.1504,-2.3045,0;6.4813,-3.0476,0;
Duplicates	CHEMBL107572_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107572_s0_p0.sdf