CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189340 (2531405)

Formula C₂₆H₂₄ClN₅O₂

MW 473.96

InChIKey WQIVPDKBAHQPEF-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 4.2479

PSA 79.59

MR 136.723

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.30528

PM7_Total_Energy_ev -5303.66347

PM7_Electronic_Energy_ev -48539.77889

PM7_Dipole_Debye 8.34404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.68

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 452.88

PM7_COSMO_Volue_cubic_ang 558.31

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 7.68

PM7_Energy_Gap_ev 6.516

PM7_Global_Hardness_ev 3.258

PM7_Global_Softness_ev 0.3069367710251688

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -0.8145

PM7_Electrophilicity_ev 3.0009337016574587

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]-1-oxo-phthalazin-2-yl]-~{N}-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]acetamide

SMILES c1ccc2c(c1)c(nn(c2=O)CC(=O)NN=Cc3ccc(cc3)N(C)C)Cc4ccc(cc4)Cl

Canonical_SMILES O=C(Cn1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2)N/N=C/c1ccc(cc1)N(C)C

InChI 1/C26H24ClN5O2/c1-31(2)21-13-9-19(10-14-21)16-28-29-25(33)17-32-26(34)23-6-4-3-5-22(23)24(30-32)15-18-7-11-20(27)12-8-18/h3-14,16H,15,17H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C26H24ClN5O2/c1-31(2)21-13-9-19(10-14-21)16-28-29-25(33)17-32-26(34)23-6-4-3-5-22(23)24(30-32)15-18-7-11-20(27)12-8-18/h3-14,16H,15,17H2,1-2H3,(H,29,33)/b28-16+

AuxInfo 1/1/N:23,24,1,2,3,4,7,8,5,6,11,12,9,10,25,21,26,16,15,18,17,13,14,19,22,20,34,28,30,27,31,29,33,32/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s15;;;;s16s19;s22;d19;w21;s20s26s27;s22s28;s17s23s24;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.9334,6.0089,0;7.8013,4.5065,0;3.471,-2.9965,0;1.736,-2.9963,0;7.8037,6.5117,0;8.6716,5.0094,0;3.4709,-4.0017,0;1.7359,-4.0015,0;1.7371,0,0;1.7358,1.0057,0;6.9365,5.0088,0;2.6036,-2.4989,0;8.6773,6.0145,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;6.0706,4.5086,0;5.2053,2.0084,0;9.5429,7.5147,0;10.4094,6.015,0;2.6037,-1.4989,0;4.3394,1.5081,0;3.4748,.0022,0;6.0709,3.5086,0;3.4735,1.0079,0;5.205,3.0084,0;9.5432,6.5147,0;2.5985,2.5124,0;6.0714,1.5086,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.4999,6.2581,0;7.8007,4.0065,0;3.9037,-2.7459,0;1.3034,-2.7456,0;7.8021,7.0117,0;9.104,4.7582,0;3.9046,-4.2505,0;1.3021,-4.2502,0;5.6376,4.7585,0;9.0429,7.5146,0;10.0429,7.5149,0;9.5428,8.0147,0;10.6592,6.448,0;10.1595,5.5819,0;10.8424,5.7651,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7719,3.2583,0;

Duplicates CHEMBL5189340

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189340.sdf

Formula	C₂₆H₂₄ClN₅O₂
MW	473.96
InChIKey	WQIVPDKBAHQPEF-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	4.2479
PSA	79.59
MR	136.723
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.30528
PM7_Total_Energy_ev	-5303.66347
PM7_Electronic_Energy_ev	-48539.77889
PM7_Dipole_Debye	8.34404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.68
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	452.88
PM7_COSMO_Volue_cubic_ang	558.31
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	7.68
PM7_Energy_Gap_ev	6.516
PM7_Global_Hardness_ev	3.258
PM7_Global_Softness_ev	0.3069367710251688
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-0.8145
PM7_Electrophilicity_ev	3.0009337016574587
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]-1-oxo-phthalazin-2-yl]-~{N}-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]acetamide
SMILES	c1ccc2c(c1)c(nn(c2=O)CC(=O)NN=Cc3ccc(cc3)N(C)C)Cc4ccc(cc4)Cl
Canonical_SMILES	O=C(Cn1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2)N/N=C/c1ccc(cc1)N(C)C
InChI	1/C26H24ClN5O2/c1-31(2)21-13-9-19(10-14-21)16-28-29-25(33)17-32-26(34)23-6-4-3-5-22(23)24(30-32)15-18-7-11-20(27)12-8-18/h3-14,16H,15,17H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C26H24ClN5O2/c1-31(2)21-13-9-19(10-14-21)16-28-29-25(33)17-32-26(34)23-6-4-3-5-22(23)24(30-32)15-18-7-11-20(27)12-8-18/h3-14,16H,15,17H2,1-2H3,(H,29,33)/b28-16+
AuxInfo	1/1/N:23,24,1,2,3,4,7,8,5,6,11,12,9,10,25,21,26,16,15,18,17,13,14,19,22,20,34,28,30,27,31,29,33,32/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s15;;;;s16s19;s22;d19;w21;s20s26s27;s22s28;s17s23s24;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;6.9334,6.0089,0;7.8013,4.5065,0;3.471,-2.9965,0;1.736,-2.9963,0;7.8037,6.5117,0;8.6716,5.0094,0;3.4709,-4.0017,0;1.7359,-4.0015,0;1.7371,0,0;1.7358,1.0057,0;6.9365,5.0088,0;2.6036,-2.4989,0;8.6773,6.0145,0;2.6033,-4.5093,0;2.6038,-.4989,0;2.6012,1.5124,0;6.0706,4.5086,0;5.2053,2.0084,0;9.5429,7.5147,0;10.4094,6.015,0;2.6037,-1.4989,0;4.3394,1.5081,0;3.4748,.0022,0;6.0709,3.5086,0;3.4735,1.0079,0;5.205,3.0084,0;9.5432,6.5147,0;2.5985,2.5124,0;6.0714,1.5086,0;2.6032,-5.5093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.4999,6.2581,0;7.8007,4.0065,0;3.9037,-2.7459,0;1.3034,-2.7456,0;7.8021,7.0117,0;9.104,4.7582,0;3.9046,-4.2505,0;1.3021,-4.2502,0;5.6376,4.7585,0;9.0429,7.5146,0;10.0429,7.5149,0;9.5428,8.0147,0;10.6592,6.448,0;10.1595,5.5819,0;10.8424,5.7651,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7719,3.2583,0;
Duplicates	CHEMBL5189340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189340.sdf