CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185104 (2526864)

Formula C₁₅H₁₅N₃O

MW 253.3

InChIKey LKIAGDXXTUNUQL-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

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 3.31

logP 3.3774

PSA 61.54

MR 76.0069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.32744

PM7_Total_Energy_ev -2898.26923

PM7_Electronic_Energy_ev -19680.30622

PM7_Dipole_Debye 4.38044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 282.83

PM7_COSMO_Volue_cubic_ang 305.38

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.648524600096946

OPENEYE_Name 1-[5-(1~{H}-benzimidazol-2-yl)-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1ccc2c(c1)nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)cccc2

InChI 1/C15H15N3O/c1-8-13(10(3)19)9(2)16-14(8)15-17-11-6-4-5-7-12(11)18-15/h4-7,16H,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H15N3O/c1-8-13(10(3)19)9(2)16-14(8)15-17-11-6-4-5-7-12(11)18-15/h4-7,16H,1-3H3,(H,17,18)

AuxInfo 1/1/N:13,14,15,1,2,3,4,6,10,12,7,8,5,9,11,18,16,17,19/E:(4,5)(6,7)(11,12)(17,18)/F:13,14,15,2,1,4,3,6,10,12,8,7,5,9,11,18,17,16,19/rA:34nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;s9;s5;s6;s10;s12;s7d11;s8s11;s9s10;d12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8283,.0008,0;4.8754,-.3074,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;5.827,1.0007,0;3.2858,.5022,0;6.6373,-.587,0;4.3344,-1.9717,0;6.637,1.5871,0;7.5508,-.1803,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8771,1.3144,0;6.5327,-1.5815,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.8589,-1.8171,0;4.8099,-2.1262,0;4.1798,-2.4472,0;6.9302,1.1821,0;6.3439,1.9921,0;7.0421,1.8803,0;7.7542,-.6371,0;7.3475,.2765,0;8.0076,.0231,0;2.8483,1.7923,0;4.7239,1.7904,0;

Duplicates CHEMBL5185104

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185104.sdf

Formula	C₁₅H₁₅N₃O
MW	253.3
InChIKey	LKIAGDXXTUNUQL-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
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	3.31
logP	3.3774
PSA	61.54
MR	76.0069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.32744
PM7_Total_Energy_ev	-2898.26923
PM7_Electronic_Energy_ev	-19680.30622
PM7_Dipole_Debye	4.38044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	282.83
PM7_COSMO_Volue_cubic_ang	305.38
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.648524600096946
OPENEYE_Name	1-[5-(1~{H}-benzimidazol-2-yl)-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1ccc2c(c1)nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)cccc2
InChI	1/C15H15N3O/c1-8-13(10(3)19)9(2)16-14(8)15-17-11-6-4-5-7-12(11)18-15/h4-7,16H,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H15N3O/c1-8-13(10(3)19)9(2)16-14(8)15-17-11-6-4-5-7-12(11)18-15/h4-7,16H,1-3H3,(H,17,18)
AuxInfo	1/1/N:13,14,15,1,2,3,4,6,10,12,7,8,5,9,11,18,16,17,19/E:(4,5)(6,7)(11,12)(17,18)/F:13,14,15,2,1,4,3,6,10,12,8,7,5,9,11,18,17,16,19/rA:34nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;s9;s5;s6;s10;s12;s7d11;s8s11;s9s10;d12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8283,.0008,0;4.8754,-.3074,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;5.827,1.0007,0;3.2858,.5022,0;6.6373,-.587,0;4.3344,-1.9717,0;6.637,1.5871,0;7.5508,-.1803,0;2.6938,-.3126,0;2.6938,1.3168,0;4.8771,1.3144,0;6.5327,-1.5815,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.8589,-1.8171,0;4.8099,-2.1262,0;4.1798,-2.4472,0;6.9302,1.1821,0;6.3439,1.9921,0;7.0421,1.8803,0;7.7542,-.6371,0;7.3475,.2765,0;8.0076,.0231,0;2.8483,1.7923,0;4.7239,1.7904,0;
Duplicates	CHEMBL5185104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185104.sdf