CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187914_t1 (2529854)

Formula C₂₄H₂₄N₄O₂

MW 400.48

InChIKey PJOPSONEJPSZDM-LELJVTLKNA-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 22.75404

PM7_Total_Energy_ev -4606.05903

PM7_Electronic_Energy_ev -39604.93282

PM7_Dipole_Debye 4.21443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 406.86

PM7_COSMO_Volue_cubic_ang 477.06

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.2695

PM7_Electronigativity_ev 4.2695

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 2.4191944591904444

OPENEYE_Name 1-[2-methyl-5-(6-morpholino-1~{H}-benzimidazol-2-yl)-4-phenyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1ccc(cc1)c2c(c([nH]c2c3[nH]c4cc(ccc4n3)N5CCOCC5)C)C(=O)C

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1c1ccccc1)c1nc2c([nH]1)cc(cc2)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/h27H

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;s12s17;s13d17;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;s25;s27;/rC:3.7032,-3.8829,0;3.0331,-3.1405,0;4.6823,-3.6794,0;3.3453,-2.185,0;4.9945,-2.7239,0;.868,-.4979,0;;.868,1.5137,0;4.3276,-1.9719,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8265,1.0023,0;3.2858,.5022,0;6.6318,-.5884,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;6.6365,1.5886,0;6.5257,-1.5827,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8713,1.3134,0;-.8675,1.5033,0;7.546,-.183,0;-2.6115,2.5034,0;3.5479,-4.3581,0;2.544,-3.2444,0;5.0157,-4.052,0;3.0103,-1.8139,0;5.484,-2.6222,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.3434,1.9936,0;6.9297,1.1836,0;7.0416,1.8818,0;6.0286,-1.5297,0;7.0229,-1.6357,0;6.4727,-2.0799,0;2.8483,1.7923,0;4.7162,1.7888,0;

Duplicates CHEMBL5187914_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t1.sdf

Formula	C₂₄H₂₄N₄O₂
MW	400.48
InChIKey	PJOPSONEJPSZDM-LELJVTLKNA-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	22.75404
PM7_Total_Energy_ev	-4606.05903
PM7_Electronic_Energy_ev	-39604.93282
PM7_Dipole_Debye	4.21443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	406.86
PM7_COSMO_Volue_cubic_ang	477.06
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.2695
PM7_Electronigativity_ev	4.2695
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	2.4191944591904444
OPENEYE_Name	1-[2-methyl-5-(6-morpholino-1~{H}-benzimidazol-2-yl)-4-phenyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1ccc(cc1)c2c(c([nH]c2c3[nH]c4cc(ccc4n3)N5CCOCC5)C)C(=O)C
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1c1ccccc1)c1nc2c([nH]1)cc(cc2)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/h27H
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;s12s17;s13d17;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;s25;s27;/rC:3.7032,-3.8829,0;3.0331,-3.1405,0;4.6823,-3.6794,0;3.3453,-2.185,0;4.9945,-2.7239,0;.868,-.4979,0;;.868,1.5137,0;4.3276,-1.9719,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8265,1.0023,0;3.2858,.5022,0;6.6318,-.5884,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;6.6365,1.5886,0;6.5257,-1.5827,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8713,1.3134,0;-.8675,1.5033,0;7.546,-.183,0;-2.6115,2.5034,0;3.5479,-4.3581,0;2.544,-3.2444,0;5.0157,-4.052,0;3.0103,-1.8139,0;5.484,-2.6222,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.3434,1.9936,0;6.9297,1.1836,0;7.0416,1.8818,0;6.0286,-1.5297,0;7.0229,-1.6357,0;6.4727,-2.0799,0;2.8483,1.7923,0;4.7162,1.7888,0;
Duplicates	CHEMBL5187914_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187914_t1.sdf