CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187914_t0 (2529853)

Formula C₂₄H₂₄N₄O₂

MW 400.48

InChIKey PJOPSONEJPSZDM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.6376

PSA 74.01

MR 122.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.87463

PM7_Total_Energy_ev -4606.01353

PM7_Electronic_Energy_ev -39394.75091

PM7_Dipole_Debye 4.1625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.025

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 407.16

PM7_COSMO_Volue_cubic_ang 479.49

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.025

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 2.4891717280300996

OPENEYE_Name 1-[2-methyl-5-(5-morpholino-1~{H}-benzimidazol-2-yl)-4-phenyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1ccc(cc1)c2c(c([nH]c2c3nc4cc(ccc4[nH]3)N5CCOCC5)C)C(=O)C

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1c1ccccc1)c1nc2c([nH]1)ccc(c2)N1CCOCC1

InChI 1/C24H24N4O2/c1-15-21(16(2)29)22(17-6-4-3-5-7-17)23(25-15)24-26-19-9-8-18(14-20(19)27-24)28-10-12-30-13-11-28/h3-9,14,25H,10-13H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H24N4O2/c1-15-21(16(2)29)22(17-6-4-3-5-7-17)23(25-15)24-26-19-9-8-18(14-20(19)27-24)28-10-12-30-13-11-28/h3-9,14,25H,10-13H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:23,24,1,2,3,4,5,7,6,19,20,21,22,8,16,18,9,14,13,12,11,10,15,17,27,26,25,28,29,30/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s9;s10;s8;s6d12;s7d8;d10;d11;s15;s11;;;s19;s20;s16;s18;s12d17;s13s17;s15s16;s14s19s20;d18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:3.7032,-4.8887,0;3.0331,-4.1463,0;4.6823,-4.6852,0;3.3453,-3.1908,0;4.9945,-3.7297,0;.868,.5079,0;;.868,-1.5037,0;4.3276,-2.9777,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;6.6365,.5828,0;7.546,-1.1888,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;-.8653,-1.507,0;6.5257,-2.5885,0;-2.605,-2.5147,0;3.5479,-5.3639,0;2.544,-4.2502,0;5.0157,-5.0578,0;3.0103,-2.8197,0;5.484,-3.628,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-.3689,-2.4186,0;-.6889,-2.9765,0;-2.0522,-.6228,0;-1.409,-.6228,0;-1.4082,-3.3928,0;-2.0502,-3.3956,0;-3.0931,-1.5951,0;-2.7712,-1.0396,0;6.3434,.9878,0;6.9297,.1778,0;7.0416,.876,0;7.3433,-.7318,0;7.7487,-1.6459,0;8.0031,-.9862,0;2.8483,.7865,0;4.7162,.783,0;

Duplicates CHEMBL5187914_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t0.sdf

Formula	C₂₄H₂₄N₄O₂
MW	400.48
InChIKey	PJOPSONEJPSZDM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.6376
PSA	74.01
MR	122.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.87463
PM7_Total_Energy_ev	-4606.01353
PM7_Electronic_Energy_ev	-39394.75091
PM7_Dipole_Debye	4.1625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.025
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	407.16
PM7_COSMO_Volue_cubic_ang	479.49
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.025
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	2.4891717280300996
OPENEYE_Name	1-[2-methyl-5-(5-morpholino-1~{H}-benzimidazol-2-yl)-4-phenyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1ccc(cc1)c2c(c([nH]c2c3nc4cc(ccc4[nH]3)N5CCOCC5)C)C(=O)C
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1c1ccccc1)c1nc2c([nH]1)ccc(c2)N1CCOCC1
InChI	1/C24H24N4O2/c1-15-21(16(2)29)22(17-6-4-3-5-7-17)23(25-15)24-26-19-9-8-18(14-20(19)27-24)28-10-12-30-13-11-28/h3-9,14,25H,10-13H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H24N4O2/c1-15-21(16(2)29)22(17-6-4-3-5-7-17)23(25-15)24-26-19-9-8-18(14-20(19)27-24)28-10-12-30-13-11-28/h3-9,14,25H,10-13H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:23,24,1,2,3,4,5,7,6,19,20,21,22,8,16,18,9,14,13,12,11,10,15,17,27,26,25,28,29,30/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s9;s10;s8;s6d12;s7d8;d10;d11;s15;s11;;;s19;s20;s16;s18;s12d17;s13s17;s15s16;s14s19s20;d18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:3.7032,-4.8887,0;3.0331,-4.1463,0;4.6823,-4.6852,0;3.3453,-3.1908,0;4.9945,-3.7297,0;.868,.5079,0;;.868,-1.5037,0;4.3276,-2.9777,0;4.8711,-1.3143,0;5.8237,-1.0051,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;6.6318,-1.5942,0;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;6.6365,.5828,0;7.546,-1.1888,0;2.6938,-1.3184,0;2.6938,.311,0;4.8713,.3076,0;-.8653,-1.507,0;6.5257,-2.5885,0;-2.605,-2.5147,0;3.5479,-5.3639,0;2.544,-4.2502,0;5.0157,-5.0578,0;3.0103,-2.8197,0;5.484,-3.628,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-.3689,-2.4186,0;-.6889,-2.9765,0;-2.0522,-.6228,0;-1.409,-.6228,0;-1.4082,-3.3928,0;-2.0502,-3.3956,0;-3.0931,-1.5951,0;-2.7712,-1.0396,0;6.3434,.9878,0;6.9297,.1778,0;7.0416,.876,0;7.3433,-.7318,0;7.7487,-1.6459,0;8.0031,-.9862,0;2.8483,.7865,0;4.7162,.783,0;
Duplicates	CHEMBL5187914_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t0.sdf