CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196837_t1 (2539677)

Formula C₁₉H₂₂N₄O₂

MW 338.41

InChIKey SOYPWOOZYQRFDL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

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 2.6

logP 3.279

PSA 74.01

MR 101.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.92861

PM7_Total_Energy_ev -3965.29341

PM7_Electronic_Energy_ev -30508.44627

PM7_Dipole_Debye 4.44111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.051

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 361.97

PM7_COSMO_Volue_cubic_ang 404.44

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.051

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 2.390003163722647

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

SMILES c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCOCC4

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)cc(cc2)N1CCOCC1

InChI 1/C19H22N4O2/c1-11-17(13(3)24)12(2)20-18(11)19-21-15-5-4-14(10-16(15)22-19)23-6-8-25-9-7-23/h4-5,10,20H,6-9H2,1-3H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H22N4O2/c1-11-17(13(3)24)12(2)20-18(11)19-21-15-5-4-14(10-16(15)22-19)23-6-8-25-9-7-23/h4-5,10,20H,6-9H2,1-3H3,(H,21,22)

AuxInfo 1/1/N:17,18,19,2,1,13,14,15,16,3,5,10,12,8,7,6,4,9,11,22,21,20,23,24,25/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;;s13;s14;s5;s10;s12;s6s11;s7d11;s9s10;s8s13s14;d12;s15s16;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8271,.004,0;3.2858,.5022,0;6.6371,1.5918,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;7.5507,1.1852,0;-2.6115,2.5034,0;.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;4.0905,2.1083,0;5.0415,2.4176,0;4.4114,2.7385,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;6.0352,2.534,0;7.0297,2.6386,0;6.4801,3.0836,0;2.8483,1.7923,0;4.7241,-.7858,0;

Duplicates CHEMBL5196837_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t1.sdf

Formula	C₁₉H₂₂N₄O₂
MW	338.41
InChIKey	SOYPWOOZYQRFDL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
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	2.6
logP	3.279
PSA	74.01
MR	101.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.92861
PM7_Total_Energy_ev	-3965.29341
PM7_Electronic_Energy_ev	-30508.44627
PM7_Dipole_Debye	4.44111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.051
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	361.97
PM7_COSMO_Volue_cubic_ang	404.44
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.051
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	2.390003163722647
OPENEYE_Name	1-[2,4-dimethyl-5-(6-morpholino-1~{H}-benzimidazol-2-yl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(cc2c1nc([nH]2)c3c(c(c([nH]3)C)C(=O)C)C)N4CCOCC4
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)cc(cc2)N1CCOCC1
InChI	1/C19H22N4O2/c1-11-17(13(3)24)12(2)20-18(11)19-21-15-5-4-14(10-16(15)22-19)23-6-8-25-9-7-23/h4-5,10,20H,6-9H2,1-3H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H22N4O2/c1-11-17(13(3)24)12(2)20-18(11)19-21-15-5-4-14(10-16(15)22-19)23-6-8-25-9-7-23/h4-5,10,20H,6-9H2,1-3H3,(H,21,22)
AuxInfo	1/1/N:17,18,19,2,1,13,14,15,16,3,5,10,12,8,7,6,4,9,11,22,21,20,23,24,25/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s3;s1d6;s2d3;d5;d4;s9;s4;;;s13;s14;s5;s10;s12;s6s11;s7d11;s9s10;s8s13s14;d12;s15s16;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:.868,-.4979,0;;.868,1.5137,0;5.8282,1.0039,0;4.8753,1.312,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;5.8271,.004,0;3.2858,.5022,0;6.6371,1.5918,0;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;4.566,2.263,0;6.6372,-.5823,0;6.5325,2.5863,0;2.6938,1.3168,0;2.6938,-.3126,0;4.8772,-.3098,0;-.8675,1.5033,0;7.5507,1.1852,0;-2.6115,2.5034,0;.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;4.0905,2.1083,0;5.0415,2.4176,0;4.4114,2.7385,0;6.9303,-.1772,0;6.344,-.9874,0;7.0422,-.8754,0;6.0352,2.534,0;7.0297,2.6386,0;6.4801,3.0836,0;2.8483,1.7923,0;4.7241,-.7858,0;
Duplicates	CHEMBL5196837_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t1.sdf