CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107208_s0_p0 (7669)

Formula C₂₄H₃₁NO₃

MW 381.51

InChIKey WFAZEGLYRGPCPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 4.7512

PSA 38.77

MR 113.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.68725

PM7_Total_Energy_ev -4437.62822

PM7_Electronic_Energy_ev -36301.95868

PM7_Dipole_Debye 3.46734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 438.81

PM7_COSMO_Volue_cubic_ang 492.59

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.6017370243293825

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

SMILES c1ccc(cc1)CN(CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC

Canonical_SMILES CCN(Cc1ccccc1)CCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC

InChI 1/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3

InChI_3D 1S/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3/t19-/m1/s1

AuxInfo 1/0/N:16,18,17,23,1,2,3,21,22,4,5,20,24,14,7,6,19,10,15,9,8,12,11,13,25,26,28,27/E:(6,7)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;s13s14;;;;s10;s15;s20;s21;s16;s22;s19s23s24;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:11.3731,-2.1057,0;11.168,-3.0845,0;10.6318,-1.4345,0;10.2121,-3.3952,0;9.6759,-1.7451,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;9.4611,-2.727,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.1433,-5.3015,0;-.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;-.8653,-.5012,0;-.8675,1.5033,0;11.8486,-1.9512,0;11.5401,-3.4185,0;10.7365,-.9455,0;10.1096,-3.8846,0;9.3053,-1.4095,0;.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;-.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 CHEMBL107208_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p0.sdf

Formula	C₂₄H₃₁NO₃
MW	381.51
InChIKey	WFAZEGLYRGPCPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	4.7512
PSA	38.77
MR	113.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.68725
PM7_Total_Energy_ev	-4437.62822
PM7_Electronic_Energy_ev	-36301.95868
PM7_Dipole_Debye	3.46734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	438.81
PM7_COSMO_Volue_cubic_ang	492.59
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.6017370243293825
OPENEYE_Name	(2~{R})-2-[4-[benzyl(ethyl)amino]butyl]-5,6-dimethoxy-indan-1-one
SMILES	c1ccc(cc1)CN(CC)CCCCC2C(=O)c3cc(c(cc3C2)OC)OC
Canonical_SMILES	CCN(Cc1ccccc1)CCCC[C@@H]1Cc2c(C1=O)cc(c(c2)OC)OC
InChI	1/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3
InChI_3D	1S/C24H31NO3/c1-4-25(17-18-10-6-5-7-11-18)13-9-8-12-19-14-20-15-22(27-2)23(28-3)16-21(20)24(19)26/h5-7,10-11,15-16,19H,4,8-9,12-14,17H2,1-3H3/t19-/m1/s1
AuxInfo	1/0/N:16,18,17,23,1,2,3,21,22,4,5,20,24,14,7,6,19,10,15,9,8,12,11,13,25,26,28,27/E:(6,7)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;s13s14;;;;s10;s15;s20;s21;s16;s22;s19s23s24;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:11.3731,-2.1057,0;11.168,-3.0845,0;10.6318,-1.4345,0;10.2121,-3.3952,0;9.6759,-1.7451,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;9.4611,-2.727,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;7.1433,-5.3015,0;-.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;-.8653,-.5012,0;-.8675,1.5033,0;11.8486,-1.9512,0;11.5401,-3.4185,0;10.7365,-.9455,0;10.1096,-3.8846,0;9.3053,-1.4095,0;.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;-.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	CHEMBL107208_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107208_s0_p0.sdf