CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185848_t0 (2527652)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey XRTJJGXKIHLHDI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.4327

PSA 64.78

MR 105.456

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.33646

PM7_Total_Energy_ev -3820.21182

PM7_Electronic_Energy_ev -30356.50685

PM7_Dipole_Debye 4.77625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.91

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 369.52

PM7_COSMO_Volue_cubic_ang 414.38

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 7.91

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 2.2902260638297873

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

SMILES c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCCCC4

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)ccc(c2)N1CCCCC1

InChI 1/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:18,19,20,13,14,15,2,1,16,17,3,5,10,12,8,7,6,4,9,11,23,22,21,24,25/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;s13;s13;s14;s15;s5;s10;s12;s6d11;s7s11;s9s10;s8s16s17;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;6.5327,-2.5873,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-2.7758,-2.9846,0;-3.0976,-2.429,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3988,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.3439,.9863,0;6.9302,.1763,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;2.8483,.7865,0;4.7239,.7846,0;

Duplicates CHEMBL5185848_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t0.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	XRTJJGXKIHLHDI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.4327
PSA	64.78
MR	105.456
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.33646
PM7_Total_Energy_ev	-3820.21182
PM7_Electronic_Energy_ev	-30356.50685
PM7_Dipole_Debye	4.77625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.91
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	369.52
PM7_COSMO_Volue_cubic_ang	414.38
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	7.91
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	2.2902260638297873
OPENEYE_Name	1-[2,4-dimethyl-5-[5-(1-piperidyl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1[nH]c(n2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCCCC4
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)ccc(c2)N1CCCCC1
InChI	1/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H24N4O/c1-12-18(14(3)25)13(2)21-19(12)20-22-16-8-7-15(11-17(16)23-20)24-9-5-4-6-10-24/h7-8,11,21H,4-6,9-10H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:18,19,20,13,14,15,2,1,16,17,3,5,10,12,8,7,6,4,9,11,23,22,21,24,25/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;s13;s13;s14;s15;s5;s10;s12;s6d11;s7s11;s9s10;s8s16s17;d12;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:.868,.5079,0;;.868,-1.5037,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;-.8653,-1.507,0;6.5327,-2.5873,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-2.7758,-2.9846,0;-3.0976,-2.429,0;-3.1014,-1.6031,0;-2.7814,-1.0452,0;-1.4181,-3.3988,0;-2.0613,-3.3988,0;-2.0621,-.6289,0;-1.4201,-.6261,0;-.3772,-2.4266,0;-.6991,-2.9821,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.3439,.9863,0;6.9302,.1763,0;7.0421,.8745,0;7.3475,-.7293,0;7.7542,-1.6429,0;8.0076,-.9827,0;2.8483,.7865,0;4.7239,.7846,0;
Duplicates	CHEMBL5185848_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185848_t0.sdf