CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185490 (2527279)

Formula C₂₁H₂₃N₃O

MW 333.43

InChIKey WTZVIBFLZWPASV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 3.5

logP 3.5486

PSA 30.29

MR 103.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.41852

PM7_Total_Energy_ev -3740.43366

PM7_Electronic_Energy_ev -31091.64603

PM7_Dipole_Debye 3.62006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.115

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 360.04

PM7_COSMO_Volue_cubic_ang 414.57

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 8.115

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.1115

PM7_Electronigativity_ev 4.1115

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.1112067253653053

OPENEYE_Name 6-(1-benzyl-5-ethyl-benzimidazol-2-yl)-2-oxa-6-azaspiro[3.3]heptane

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2N4CC5(C4)COC5)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccccc1)N1CC2(C1)COC2

InChI 1/C21H23N3O/c1-2-16-8-9-19-18(10-16)22-20(23-12-21(13-23)14-25-15-21)24(19)11-17-6-4-3-5-7-17/h3-10H,2,11-15H2,1H3

InChI_3D 1S/C21H23N3O/c1-2-16-8-9-19-18(10-16)22-20(23-12-21(13-23)14-25-15-21)24(19)11-17-6-4-3-5-7-17/h3-10H,2,11-15H2,1H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,21,14,15,16,17,10,9,11,12,13,18,22,24,23,25/E:(4,5)(6,7)(12,13)(14,15)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;s14s15s16s17;;s10s19;s9;s11d13;s12s13s21;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;4.993,-1.2107,0;4.9928,.2036,0;6.4072,-1.2105,0;6.407,.2037,0;5.7,-.5035,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;7.1142,-.5034,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;5.3466,-1.5642,0;4.6395,-1.5642,0;4.6392,.5571,0;5.3463,.5571,0;6.7608,-1.564,0;6.0537,-1.5641,0;6.0534,.5573,0;6.7605,.5573,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;

Duplicates CHEMBL5185490

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185490.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185490.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185490.sdf

Formula	C₂₁H₂₃N₃O
MW	333.43
InChIKey	WTZVIBFLZWPASV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	3.5
logP	3.5486
PSA	30.29
MR	103.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.41852
PM7_Total_Energy_ev	-3740.43366
PM7_Electronic_Energy_ev	-31091.64603
PM7_Dipole_Debye	3.62006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.115
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	360.04
PM7_COSMO_Volue_cubic_ang	414.57
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	8.115
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.1115
PM7_Electronigativity_ev	4.1115
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.1112067253653053
OPENEYE_Name	6-(1-benzyl-5-ethyl-benzimidazol-2-yl)-2-oxa-6-azaspiro[3.3]heptane
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2N4CC5(C4)COC5)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)N1CC2(C1)COC2
InChI	1/C21H23N3O/c1-2-16-8-9-19-18(10-16)22-20(23-12-21(13-23)14-25-15-21)24(19)11-17-6-4-3-5-7-17/h3-10H,2,11-15H2,1H3
InChI_3D	1S/C21H23N3O/c1-2-16-8-9-19-18(10-16)22-20(23-12-21(13-23)14-25-15-21)24(19)11-17-6-4-3-5-7-17/h3-10H,2,11-15H2,1H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,21,14,15,16,17,10,9,11,12,13,18,22,24,23,25/E:(4,5)(6,7)(12,13)(14,15)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;;s14s15s16s17;;s10s19;s9;s11d13;s12s13s21;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;4.993,-1.2107,0;4.9928,.2036,0;6.4072,-1.2105,0;6.407,.2037,0;5.7,-.5035,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;7.1142,-.5034,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;5.3466,-1.5642,0;4.6395,-1.5642,0;4.6392,.5571,0;5.3463,.5571,0;6.7608,-1.564,0;6.0537,-1.5641,0;6.0534,.5573,0;6.7605,.5573,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;
Duplicates	CHEMBL5185490
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185490.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185490.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185490.sdf