CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194448_t1 (2537057)

Formula C₂₂H₁₉N₅O₄

MW 417.42

InChIKey DHOLRVGMUXEWAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 0.7564

PSA 110.13

MR 126.213

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.64419

PM7_Total_Energy_ev -5065.64887

PM7_Electronic_Energy_ev -41192.18542

PM7_Dipole_Debye 20.64364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -2.456

PM7_COSMO_Area_square_ang 420.33

PM7_COSMO_Volue_cubic_ang 479.6

PM7_Electron_Affinity_ev 2.456

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 6.573

PM7_Global_Hardness_ev 3.2865

PM7_Global_Softness_ev 0.3042750646584512

PM7_Chemical_Potential_ev -5.7425

PM7_Electronigativity_ev 5.7425

PM7_Back_Donation_Energy_ev -0.821625

PM7_Electrophilicity_ev 5.01693385820782

OPENEYE_Name methyl 5-hydroxy-1-(3-methoxyphenyl)-2-methyl-4-[[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]pyrrole-3-carboxylate

SMILES c1cc(cc(c1)OC)n2c(c(c(c2O)C=c3ccc(=C4N=NN=N4)cc3)C(=O)OC)C

Canonical_SMILES COC(=O)c1c(C)n(c(c1/C=c/1cc/c(=C2/N=NN=N2)/cc1)O)c1cccc(c1)OC

InChI 1/C22H19N5O4/c1-13-19(22(29)31-3)18(21(28)27(13)16-5-4-6-17(12-16)30-2)11-14-7-9-15(10-8-14)20-23-25-26-24-20/h4-12,28H,1-3H3

InChI_3D 1S/C22H19N5O4/c1-13-19(22(29)31-3)18(21(28)27(13)16-5-4-6-17(12-16)30-2)11-14-7-9-15(10-8-14)20-23-25-26-24-20/h4-12,28H,1-3H3

AuxInfo 1/0/N:20,21,22,1,6,7,4,5,2,3,18,8,15,10,9,11,12,16,14,13,17,19,23,26,24,25,27,28,29,30,31/E:(7,8)(9,10)(23,24)(25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;s2s3;s4s5;s6d8;d7s8;d9;;d14;s14;d16;d10s16;s14;s15;;;s13;d23;s24;s13d25;s11s15s17;s17;d19;s12s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:-4.3545,6.6998,0;-1.1567,1.2873,0;-1.6921,-.363,0;-2.1128,1.5975,0;-2.6483,-.0528,0;-4.7544,5.7832,0;-3.3553,6.8095,0;-3.166,5.0848,0;-.9512,.3086,0;-2.8635,.929,0;-4.1652,4.9751,0;-2.756,6.0025,0;;-5.652,2.853,0;-5.5465,3.8473,0;-4.7364,2.4471,0;-4.0656,3.1909,0;-4.5281,1.4691,0;-6.5178,2.3527,0;-6.291,4.5149,0;-1.3594,7.0271,0;-8.2499,2.3521,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-4.569,4.0603,0;-3.0711,3.0866,0;-6.5175,1.3527,0;-1.762,6.1117,0;-7.384,2.8524,0;-4.6509,7.1025,0;-.7848,1.6215,0;-1.5872,-.8519,0;-2.2156,2.0868,0;-3.0187,-.3886,0;-5.2514,5.7286,0;-3.1554,7.2678,0;-2.8714,4.6808,0;-4.8995,1.1343,0;-6.6248,4.1427,0;-5.9572,4.8872,0;-6.6633,4.8487,0;-1.8172,7.2283,0;-1.1582,7.4848,0;-.9017,6.8258,0;-7.9997,1.9192,0;-8.5,2.785,0;-8.6828,2.102,0;-2.7773,3.4912,0;

Duplicates CHEMBL5194448_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194448_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194448_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194448_t1.sdf

Formula	C₂₂H₁₉N₅O₄
MW	417.42
InChIKey	DHOLRVGMUXEWAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	0.7564
PSA	110.13
MR	126.213
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.64419
PM7_Total_Energy_ev	-5065.64887
PM7_Electronic_Energy_ev	-41192.18542
PM7_Dipole_Debye	20.64364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-2.456
PM7_COSMO_Area_square_ang	420.33
PM7_COSMO_Volue_cubic_ang	479.6
PM7_Electron_Affinity_ev	2.456
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	6.573
PM7_Global_Hardness_ev	3.2865
PM7_Global_Softness_ev	0.3042750646584512
PM7_Chemical_Potential_ev	-5.7425
PM7_Electronigativity_ev	5.7425
PM7_Back_Donation_Energy_ev	-0.821625
PM7_Electrophilicity_ev	5.01693385820782
OPENEYE_Name	methyl 5-hydroxy-1-(3-methoxyphenyl)-2-methyl-4-[[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]pyrrole-3-carboxylate
SMILES	c1cc(cc(c1)OC)n2c(c(c(c2O)C=c3ccc(=C4N=NN=N4)cc3)C(=O)OC)C
Canonical_SMILES	COC(=O)c1c(C)n(c(c1/C=c/1cc/c(=C2/N=NN=N2)/cc1)O)c1cccc(c1)OC
InChI	1/C22H19N5O4/c1-13-19(22(29)31-3)18(21(28)27(13)16-5-4-6-17(12-16)30-2)11-14-7-9-15(10-8-14)20-23-25-26-24-20/h4-12,28H,1-3H3
InChI_3D	1S/C22H19N5O4/c1-13-19(22(29)31-3)18(21(28)27(13)16-5-4-6-17(12-16)30-2)11-14-7-9-15(10-8-14)20-23-25-26-24-20/h4-12,28H,1-3H3
AuxInfo	1/0/N:20,21,22,1,6,7,4,5,2,3,18,8,15,10,9,11,12,16,14,13,17,19,23,26,24,25,27,28,29,30,31/E:(7,8)(9,10)(23,24)(25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;s2s3;s4s5;s6d8;d7s8;d9;;d14;s14;d16;d10s16;s14;s15;;;s13;d23;s24;s13d25;s11s15s17;s17;d19;s12s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:-4.3545,6.6998,0;-1.1567,1.2873,0;-1.6921,-.363,0;-2.1128,1.5975,0;-2.6483,-.0528,0;-4.7544,5.7832,0;-3.3553,6.8095,0;-3.166,5.0848,0;-.9512,.3086,0;-2.8635,.929,0;-4.1652,4.9751,0;-2.756,6.0025,0;;-5.652,2.853,0;-5.5465,3.8473,0;-4.7364,2.4471,0;-4.0656,3.1909,0;-4.5281,1.4691,0;-6.5178,2.3527,0;-6.291,4.5149,0;-1.3594,7.0271,0;-8.2499,2.3521,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-4.569,4.0603,0;-3.0711,3.0866,0;-6.5175,1.3527,0;-1.762,6.1117,0;-7.384,2.8524,0;-4.6509,7.1025,0;-.7848,1.6215,0;-1.5872,-.8519,0;-2.2156,2.0868,0;-3.0187,-.3886,0;-5.2514,5.7286,0;-3.1554,7.2678,0;-2.8714,4.6808,0;-4.8995,1.1343,0;-6.6248,4.1427,0;-5.9572,4.8872,0;-6.6633,4.8487,0;-1.8172,7.2283,0;-1.1582,7.4848,0;-.9017,6.8258,0;-7.9997,1.9192,0;-8.5,2.785,0;-8.6828,2.102,0;-2.7773,3.4912,0;
Duplicates	CHEMBL5194448_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194448_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194448_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194448_t1.sdf