CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191106 (2533390)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey XZBWXPSEZIYZDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.234

PSA 48.42

MR 96.9935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.92871

PM7_Total_Energy_ev -3933.59068

PM7_Electronic_Energy_ev -30314.20492

PM7_Dipole_Debye 3.19582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 360.22

PM7_COSMO_Volue_cubic_ang 408.43

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.2452352800953514

OPENEYE_Name (2~{E})-6-(cyclopentoxy)-5-methoxy-2-(4-pyridylmethylene)indan-1-one

SMILES c1cnccc1C=C2C(=O)c3cc(c(cc3C2)OC)OC4CCCC4

Canonical_SMILES COc1cc2C/C(=Cc3ccncc3)/C(=O)c2cc1OC1CCCC1

InChI 1/C21H21NO3/c1-24-19-12-15-11-16(10-14-6-8-22-9-7-14)21(23)18(15)13-20(19)25-17-4-2-3-5-17/h6-10,12-13,17H,2-5,11H2,1H3

InChI_3D 1S/C21H21NO3/c1-24-19-12-15-11-16(10-14-6-8-22-9-7-14)21(23)18(15)13-20(19)25-17-4-2-3-5-17/h6-10,12-13,17H,2-5,11H2,1H3/b16-10+

AuxInfo 1/0/N:21,16,17,18,19,1,2,5,6,14,15,4,3,8,9,13,20,7,11,10,12,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;d4s7;s3;s4d10;s7;s12;s8w13;s9s13;;s16;s16;s17;s18s19;;s5d6;d12;s10s20;s11s21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;3.4599,-2.5929,0;2.454,-4.335,0;-.8675,1.5027,0;.8675,1.5027,0;2.4599,-2.5889,0;;1.9563,-3.4611,0;3.9626,-3.4582,0;3.4597,-4.3292,0;1.7861,-1.8404,0;.866,-2.25,0;0,-1.75,0;.9714,-3.2515,0;7.4532,-1.9382,0;7.144,-.9855,0;6.6442,-2.5285,0;6.1396,-.9872,0;5.8356,-1.9401,0;4.9622,-5.1909,0;0,2.0104,0;1.9942,-.8623,0;4.9626,-3.4568,0;3.9622,-5.1938,0;-1.3001,.2469,0;1.3001,.2469,0;3.7102,-2.1601,0;2.204,-4.768,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;.919,-3.7487,0;.4714,-3.2515,0;7.9099,-1.7347,0;7.7038,-2.371,0;7.0913,-.4883,0;7.633,-.8814,0;6.9792,-2.8997,0;6.3098,-2.9001,0;5.6501,-.8852,0;6.1904,-.4897,0;5.3781,-1.7383,0;4.9607,-4.6909,0;4.9636,-5.6909,0;5.4622,-5.1895,0;

Duplicates CHEMBL5191106

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191106.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	XZBWXPSEZIYZDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.234
PSA	48.42
MR	96.9935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.92871
PM7_Total_Energy_ev	-3933.59068
PM7_Electronic_Energy_ev	-30314.20492
PM7_Dipole_Debye	3.19582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	360.22
PM7_COSMO_Volue_cubic_ang	408.43
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.2452352800953514
OPENEYE_Name	(2~{E})-6-(cyclopentoxy)-5-methoxy-2-(4-pyridylmethylene)indan-1-one
SMILES	c1cnccc1C=C2C(=O)c3cc(c(cc3C2)OC)OC4CCCC4
Canonical_SMILES	COc1cc2C/C(=Cc3ccncc3)/C(=O)c2cc1OC1CCCC1
InChI	1/C21H21NO3/c1-24-19-12-15-11-16(10-14-6-8-22-9-7-14)21(23)18(15)13-20(19)25-17-4-2-3-5-17/h6-10,12-13,17H,2-5,11H2,1H3
InChI_3D	1S/C21H21NO3/c1-24-19-12-15-11-16(10-14-6-8-22-9-7-14)21(23)18(15)13-20(19)25-17-4-2-3-5-17/h6-10,12-13,17H,2-5,11H2,1H3/b16-10+
AuxInfo	1/0/N:21,16,17,18,19,1,2,5,6,14,15,4,3,8,9,13,20,7,11,10,12,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s1d2;d4s7;s3;s4d10;s7;s12;s8w13;s9s13;;s16;s16;s17;s18s19;;s5d6;d12;s10s20;s11s21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;3.4599,-2.5929,0;2.454,-4.335,0;-.8675,1.5027,0;.8675,1.5027,0;2.4599,-2.5889,0;;1.9563,-3.4611,0;3.9626,-3.4582,0;3.4597,-4.3292,0;1.7861,-1.8404,0;.866,-2.25,0;0,-1.75,0;.9714,-3.2515,0;7.4532,-1.9382,0;7.144,-.9855,0;6.6442,-2.5285,0;6.1396,-.9872,0;5.8356,-1.9401,0;4.9622,-5.1909,0;0,2.0104,0;1.9942,-.8623,0;4.9626,-3.4568,0;3.9622,-5.1938,0;-1.3001,.2469,0;1.3001,.2469,0;3.7102,-2.1601,0;2.204,-4.768,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;.919,-3.7487,0;.4714,-3.2515,0;7.9099,-1.7347,0;7.7038,-2.371,0;7.0913,-.4883,0;7.633,-.8814,0;6.9792,-2.8997,0;6.3098,-2.9001,0;5.6501,-.8852,0;6.1904,-.4897,0;5.3781,-1.7383,0;4.9607,-4.6909,0;4.9636,-5.6909,0;5.4622,-5.1895,0;
Duplicates	CHEMBL5191106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191106.sdf