CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196837_t0 (2539676)

Formula C₁₉H₂₂N₄O₂

MW 338.41

InChIKey SOYPWOOZYQRFDL-PKSOQXRJNA-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 -0.77078

PM7_Total_Energy_ev -3965.1124

PM7_Electronic_Energy_ev -30529.48252

PM7_Dipole_Debye 4.77371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 362.82

PM7_COSMO_Volue_cubic_ang 404.47

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.268

PM7_Electronigativity_ev 4.268

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.405046738843412

OPENEYE_Name 1-[2,4-dimethyl-5-(5-morpholino-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)N4CCOCC4

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)ccc(c2)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/h21H

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;s6d11;s7s11;s9s10;s8s13s14;d12;s15s16;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/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;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;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;-2.605,-2.5147,0;.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;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 CHEMBL5196837_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t0.sdf

Formula	C₁₉H₂₂N₄O₂
MW	338.41
InChIKey	SOYPWOOZYQRFDL-PKSOQXRJNA-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	-0.77078
PM7_Total_Energy_ev	-3965.1124
PM7_Electronic_Energy_ev	-30529.48252
PM7_Dipole_Debye	4.77371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	362.82
PM7_COSMO_Volue_cubic_ang	404.47
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.268
PM7_Electronigativity_ev	4.268
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.405046738843412
OPENEYE_Name	1-[2,4-dimethyl-5-(5-morpholino-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)N4CCOCC4
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1C)c1nc2c([nH]1)ccc(c2)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/h21H
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;s6d11;s7s11;s9s10;s8s13s14;d12;s15s16;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/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;-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;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;-2.605,-2.5147,0;.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;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	CHEMBL5196837_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196837_t0.sdf