CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186867 (2528742)

Formula C₁₉H₂₄N₄O

MW 324.42

InChIKey FSINVQNKKHGZED-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

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 4.22

logP 4.2236

PSA 64.78

MR 99.8279

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.22304

PM7_Total_Energy_ev -3697.57545

PM7_Electronic_Energy_ev -30087.58929

PM7_Dipole_Debye 3.25798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.62

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 353.3

PM7_COSMO_Volue_cubic_ang 410.56

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 7.62

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -3.817

PM7_Electronigativity_ev 3.817

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 1.9155257691296346

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

SMILES c1cc2c(c(c1)N(CC)CC)nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C

Canonical_SMILES CCN(c1cccc2c1nc([nH]2)c1[nH]c(c(c1C)C(=O)C)C)CC

InChI 1/C19H24N4O/c1-6-23(7-2)15-10-8-9-14-18(15)22-19(21-14)17-11(3)16(13(5)24)12(4)20-17/h8-10,20H,6-7H2,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H24N4O/c1-6-23(7-2)15-10-8-9-14-18(15)22-19(21-14)17-11(3)16(13(5)24)12(4)20-17/h8-10,20H,6-7H2,1-5H3,(H,21,22)

AuxInfo 1/1/N:16,17,13,14,15,18,19,1,2,3,5,10,12,7,8,4,9,6,11,22,21,20,23,24/E:(1,2)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d5;d4;s9;s4;s5;s10;s12;;;s16;s17;s6d11;s7s11;s9s10;s8s18s19;d12;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;.868,.5079,0;0,-1.0058,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;-.8652,-3.5027,0;2.5989,-3.5047,0;.0011,-3.0032,0;1.7332,-3.0042,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;.8674,-2.5037,0;6.5327,-2.5873,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.9302,.1763,0;6.3439,.9863,0;7.0421,.8745,0;7.7542,-1.6429,0;7.3475,-.7293,0;8.0076,-.9827,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.2983,-3.7525,0;2.3487,-3.9375,0;2.8492,-3.0718,0;3.0318,-3.7549,0;-.2486,-2.5701,0;.2509,-3.4364,0;1.4829,-3.4371,0;1.9834,-2.5713,0;2.8483,.7865,0;4.7239,.7846,0;

Duplicates CHEMBL5186867

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186867.sdf

Formula	C₁₉H₂₄N₄O
MW	324.42
InChIKey	FSINVQNKKHGZED-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
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	4.22
logP	4.2236
PSA	64.78
MR	99.8279
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.22304
PM7_Total_Energy_ev	-3697.57545
PM7_Electronic_Energy_ev	-30087.58929
PM7_Dipole_Debye	3.25798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.62
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	353.3
PM7_COSMO_Volue_cubic_ang	410.56
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	7.62
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-3.817
PM7_Electronigativity_ev	3.817
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	1.9155257691296346
OPENEYE_Name	1-[5-[4-(diethylamino)-1~{H}-benzimidazol-2-yl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc2c(c(c1)N(CC)CC)nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C
Canonical_SMILES	CCN(c1cccc2c1nc([nH]2)c1[nH]c(c(c1C)C(=O)C)C)CC
InChI	1/C19H24N4O/c1-6-23(7-2)15-10-8-9-14-18(15)22-19(21-14)17-11(3)16(13(5)24)12(4)20-17/h8-10,20H,6-7H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H24N4O/c1-6-23(7-2)15-10-8-9-14-18(15)22-19(21-14)17-11(3)16(13(5)24)12(4)20-17/h8-10,20H,6-7H2,1-5H3,(H,21,22)
AuxInfo	1/1/N:16,17,13,14,15,18,19,1,2,3,5,10,12,7,8,4,9,6,11,22,21,20,23,24/E:(1,2)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d5;d4;s9;s4;s5;s10;s12;;;s16;s17;s6d11;s7s11;s9s10;s8s18s19;d12;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;.868,.5079,0;0,-1.0058,0;5.8283,-1.005,0;4.8754,-1.3132,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;4.2858,-.5035,0;5.827,-.0051,0;3.2858,-.5036,0;6.6373,-1.5928,0;4.5662,-2.2642,0;6.637,.5813,0;7.5508,-1.1861,0;-.8652,-3.5027,0;2.5989,-3.5047,0;.0011,-3.0032,0;1.7332,-3.0042,0;2.6938,-1.3184,0;2.6938,.311,0;4.8771,.3086,0;.8674,-2.5037,0;6.5327,-2.5873,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.0907,-2.1096,0;5.0417,-2.4188,0;4.4117,-2.7397,0;6.9302,.1763,0;6.3439,.9863,0;7.0421,.8745,0;7.7542,-1.6429,0;7.3475,-.7293,0;8.0076,-.9827,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.2983,-3.7525,0;2.3487,-3.9375,0;2.8492,-3.0718,0;3.0318,-3.7549,0;-.2486,-2.5701,0;.2509,-3.4364,0;1.4829,-3.4371,0;1.9834,-2.5713,0;2.8483,.7865,0;4.7239,.7846,0;
Duplicates	CHEMBL5186867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186867.sdf