CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191377_t1 (2533694)

Formula C₂₂H₁₈ClN₃O₄

MW 423.86

InChIKey ALNHPYZPUKZVPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.4157

PSA 104.25

MR 116.247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.50548

PM7_Total_Energy_ev -4950.07566

PM7_Electronic_Energy_ev -39463.64173

PM7_Dipole_Debye 3.54189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.747

PM7_COSMO_Area_square_ang 415.21

PM7_COSMO_Volue_cubic_ang 473.33

PM7_Electron_Affinity_ev 1.747

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -5.484

PM7_Electronigativity_ev 5.484

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 4.02385014717688

OPENEYE_Name 6-[(~{E})-(4-chlorophenyl)methylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(cc4)Cl)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(cc1)Cl)CO

InChI 1/C22H18ClN3O4/c23-14-6-4-13(5-7-14)10-24-25-19-9-8-18-20-16(19)2-1-3-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2

InChI_3D 1S/C22H18ClN3O4/c23-14-6-4-13(5-7-14)10-24-25-19-9-8-18-20-16(19)2-1-3-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2/b25-24+

AuxInfo 1/0/N:1,2,3,5,6,8,9,4,7,19,20,21,14,16,22,10,12,13,15,11,17,18,30,23,25,24,28,29,26,27/E:(4,5)(6,7)(11,12)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;s10;d3s11;s4d11;s5d6;s7d10;s8d9;s12;s13;s14;;;s20s21;s19;s17s18s22;s15w23;d17;d18;s20;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3149,-4.5125,0;2.58,-4.5027,0;3.4805,-.0074,0;4.3093,-5.5177,0;2.5743,-5.5079,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;3.4389,-6.0205,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;3.4333,-7.0205,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.749,-4.2643,0;2.1487,-4.2497,0;3.9121,-.2598,0;4.7416,-5.7688,0;2.1392,-5.7542,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5191377_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191377_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191377_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191377_t1.sdf

Formula	C₂₂H₁₈ClN₃O₄
MW	423.86
InChIKey	ALNHPYZPUKZVPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.4157
PSA	104.25
MR	116.247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.50548
PM7_Total_Energy_ev	-4950.07566
PM7_Electronic_Energy_ev	-39463.64173
PM7_Dipole_Debye	3.54189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.747
PM7_COSMO_Area_square_ang	415.21
PM7_COSMO_Volue_cubic_ang	473.33
PM7_Electron_Affinity_ev	1.747
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-5.484
PM7_Electronigativity_ev	5.484
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	4.02385014717688
OPENEYE_Name	6-[(~{E})-(4-chlorophenyl)methylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2N=NCc4ccc(cc4)Cl)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1ccc(cc1)Cl)CO
InChI	1/C22H18ClN3O4/c23-14-6-4-13(5-7-14)10-24-25-19-9-8-18-20-16(19)2-1-3-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2
InChI_3D	1S/C22H18ClN3O4/c23-14-6-4-13(5-7-14)10-24-25-19-9-8-18-20-16(19)2-1-3-17(20)21(29)26(22(18)30)15(11-27)12-28/h1-9,15,27-28H,10-12H2/b25-24+
AuxInfo	1/0/N:1,2,3,5,6,8,9,4,7,19,20,21,14,16,22,10,12,13,15,11,17,18,30,23,25,24,28,29,26,27/E:(4,5)(6,7)(11,12)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;s10;d3s11;s4d11;s5d6;s7d10;s8d9;s12;s13;s14;;;s20s21;s19;s17s18s22;s15w23;d17;d18;s20;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s28;s29;/rC:;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;4.3149,-4.5125,0;2.58,-4.5027,0;3.4805,-.0074,0;4.3093,-5.5177,0;2.5743,-5.5079,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;3.4389,-6.0205,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;3.4333,-7.0205,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;4.749,-4.2643,0;2.1487,-4.2497,0;3.9121,-.2598,0;4.7416,-5.7688,0;2.1392,-5.7542,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5191377_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191377_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191377_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191377_t1.sdf