CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194231 (2536824)

Formula C₁₉H₂₄N₄O₄

MW 372.42

InChIKey ZUDNFYPFPYAUFL-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.5911

PSA 113.32

MR 101.81

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.92379

PM7_Total_Energy_ev -4583.77685

PM7_Electronic_Energy_ev -33287.63459

PM7_Dipole_Debye 5.19908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 410.3

PM7_COSMO_Volue_cubic_ang 440.73

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.7490112668230644

OPENEYE_Name 8-(hydroxyamino)-8-oxo-~{N}-(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)octanamide

SMILES c1cc(cc2c1nc3n(c2=O)CCC3)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCC1

InChI 1/C19H24N4O4/c24-17(7-3-1-2-4-8-18(25)22-27)20-13-9-10-15-14(12-13)19(26)23-11-5-6-16(23)21-15/h9-10,12,27H,1-8,11H2,(H,20,24)(H,22,25)/f/h20,22H

InChI_3D 1S/C19H24N4O4/c24-17(7-3-1-2-4-8-18(25)22-27)20-13-9-10-15-14(12-13)19(26)23-11-5-6-16(23)21-15/h9-10,12,27H,1-8,11H2,(H,20,24)(H,22,25)

AuxInfo 1/1/N:18,19,16,17,12,11,14,15,2,1,13,3,6,4,5,8,9,10,7,22,20,23,21,25,26,24,27/F:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s9;s10;s14;s15;s16;s17s18;s5d8;s7s8s13;s6s9;s10;d7;d9;d10;s23;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s27;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-1.732,1.0007,0;-7.8043,4.4831,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-2.5995,1.4982,0;-6.9369,3.9856,0;-3.467,1.9957,0;-6.0694,3.4882,0;-4.3344,2.4932,0;-5.2019,2.9907,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8675,1.5032,0;-8.6689,3.9806,0;2.5999,2.5124,0;-1.7292,.0007,0;-7.8072,5.4831,0;-9.5364,4.4781,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.8483,1.0644,0;-2.3508,1.9319,0;-6.6881,4.4194,0;-7.1856,3.5519,0;-3.7157,1.5619,0;-3.2182,2.4294,0;-5.8206,3.9219,0;-6.3181,3.0544,0;-4.5832,2.0594,0;-4.0857,2.9269,0;-4.9532,3.4244,0;-5.4507,2.5569,0;-.8689,2.0032,0;-8.6674,3.4806,0;-9.9687,4.2269,0;

Duplicates CHEMBL5194231

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194231.sdf

Formula	C₁₉H₂₄N₄O₄
MW	372.42
InChIKey	ZUDNFYPFPYAUFL-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.5911
PSA	113.32
MR	101.81
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.92379
PM7_Total_Energy_ev	-4583.77685
PM7_Electronic_Energy_ev	-33287.63459
PM7_Dipole_Debye	5.19908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	410.3
PM7_COSMO_Volue_cubic_ang	440.73
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.7490112668230644
OPENEYE_Name	8-(hydroxyamino)-8-oxo-~{N}-(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)octanamide
SMILES	c1cc(cc2c1nc3n(c2=O)CCC3)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCC1
InChI	1/C19H24N4O4/c24-17(7-3-1-2-4-8-18(25)22-27)20-13-9-10-15-14(12-13)19(26)23-11-5-6-16(23)21-15/h9-10,12,27H,1-8,11H2,(H,20,24)(H,22,25)/f/h20,22H
InChI_3D	1S/C19H24N4O4/c24-17(7-3-1-2-4-8-18(25)22-27)20-13-9-10-15-14(12-13)19(26)23-11-5-6-16(23)21-15/h9-10,12,27H,1-8,11H2,(H,20,24)(H,22,25)
AuxInfo	1/1/N:18,19,16,17,12,11,14,15,2,1,13,3,6,4,5,8,9,10,7,22,20,23,21,25,26,24,27/F:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s9;s10;s14;s15;s16;s17s18;s5d8;s7s8s13;s6s9;s10;d7;d9;d10;s23;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s27;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-1.732,1.0007,0;-7.8043,4.4831,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-2.5995,1.4982,0;-6.9369,3.9856,0;-3.467,1.9957,0;-6.0694,3.4882,0;-4.3344,2.4932,0;-5.2019,2.9907,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8675,1.5032,0;-8.6689,3.9806,0;2.5999,2.5124,0;-1.7292,.0007,0;-7.8072,5.4831,0;-9.5364,4.4781,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.8483,1.0644,0;-2.3508,1.9319,0;-6.6881,4.4194,0;-7.1856,3.5519,0;-3.7157,1.5619,0;-3.2182,2.4294,0;-5.8206,3.9219,0;-6.3181,3.0544,0;-4.5832,2.0594,0;-4.0857,2.9269,0;-4.9532,3.4244,0;-5.4507,2.5569,0;-.8689,2.0032,0;-8.6674,3.4806,0;-9.9687,4.2269,0;
Duplicates	CHEMBL5194231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194231.sdf