CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199446 (2542409)

Formula C₁₉H₂₃N₃O

MW 309.41

InChIKey HQTLILQUYCGKIQ-MMRXBHCZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.1809

PSA 57.78

MR 91.8744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.3099

PM7_Total_Energy_ev -3498.89391

PM7_Electronic_Energy_ev -28428.71847

PM7_Dipole_Debye 3.00407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 322.53

PM7_COSMO_Volue_cubic_ang 375.76

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.4883859422670733

OPENEYE_Name 2-(1-adamantyl)-~{N}-(1~{H}-benzimidazol-2-yl)acetamide

SMILES c1ccc2c(c1)nc([nH]2)NC(=O)CC34CC5CC(C3)CC(C5)C4

Canonical_SMILES O=C(C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1nc2c([nH]1)cccc2

InChI 1/C19H23N3O/c23-17(22-18-20-15-3-1-2-4-16(15)21-18)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H2,20,21,22,23)/f/h20,22H

InChI_3D 1S/C19H23N3O/c23-17(22-18-20-15-3-1-2-4-16(15)21-18)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H2,20,21,22,23)/t12-,13+,14-,19-

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,13,14,19,15,16,17,5,6,8,7,18,20,21,22,23/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)(15,16)(20,21)/F:2,1,4,3,9,10,11,12,13,14,19,15,16,17,6,5,8,7,18,21,20,22,23/E:(5,6,7)(8,9,10)(12,13,14)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s8s18;s5d7;s6s7;s7s8;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;9.1245,-.3658,0;9.1681,1.6932,0;8.5165,1.4059,0;7.6738,.656,0;7.1437,.4241,0;7.1641,2.3668,0;8.7996,.6889,0;8.1996,.4575,0;8.2458,2.3872,0;6.7857,1.3684,0;5.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2857,2.2343,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.6241,-.3874,0;8.9366,-.8292,0;9.4283,2.1202,0;9.6184,1.476,0;8.9304,1.6864,0;8.9149,1.1038,0;7.83,.1811,0;7.2629,.3712,0;7.2143,-.0708,0;6.6595,.2994,0;6.6778,2.4833,0;7.218,2.8639,0;9.2995,.6757,0;8.0291,-.0126,0;8.3998,2.8629,0;5.7857,1.8684,0;5.7858,.8684,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5199446

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199446.sdf

Formula	C₁₉H₂₃N₃O
MW	309.41
InChIKey	HQTLILQUYCGKIQ-MMRXBHCZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.1809
PSA	57.78
MR	91.8744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.3099
PM7_Total_Energy_ev	-3498.89391
PM7_Electronic_Energy_ev	-28428.71847
PM7_Dipole_Debye	3.00407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	322.53
PM7_COSMO_Volue_cubic_ang	375.76
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.4883859422670733
OPENEYE_Name	2-(1-adamantyl)-~{N}-(1~{H}-benzimidazol-2-yl)acetamide
SMILES	c1ccc2c(c1)nc([nH]2)NC(=O)CC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	O=C(C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1nc2c([nH]1)cccc2
InChI	1/C19H23N3O/c23-17(22-18-20-15-3-1-2-4-16(15)21-18)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H2,20,21,22,23)/f/h20,22H
InChI_3D	1S/C19H23N3O/c23-17(22-18-20-15-3-1-2-4-16(15)21-18)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H2,20,21,22,23)/t12-,13+,14-,19-
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,13,14,19,15,16,17,5,6,8,7,18,20,21,22,23/E:(1,2)(3,4)(5,6,7)(8,9,10)(12,13,14)(15,16)(20,21)/F:2,1,4,3,9,10,11,12,13,14,19,15,16,17,6,5,8,7,18,21,20,22,23/E:(5,6,7)(8,9,10)(12,13,14)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s8s18;s5d7;s6s7;s7s8;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;9.1245,-.3658,0;9.1681,1.6932,0;8.5165,1.4059,0;7.6738,.656,0;7.1437,.4241,0;7.1641,2.3668,0;8.7996,.6889,0;8.1996,.4575,0;8.2458,2.3872,0;6.7857,1.3684,0;5.7857,1.3684,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2857,2.2343,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.6241,-.3874,0;8.9366,-.8292,0;9.4283,2.1202,0;9.6184,1.476,0;8.9304,1.6864,0;8.9149,1.1038,0;7.83,.1811,0;7.2629,.3712,0;7.2143,-.0708,0;6.6595,.2994,0;6.6778,2.4833,0;7.218,2.8639,0;9.2995,.6757,0;8.0291,-.0126,0;8.3998,2.8629,0;5.7857,1.8684,0;5.7858,.8684,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5199446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199446.sdf