CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197203_t0 (2540062)

Formula C₂₇H₂₅N₃O₅

MW 471.51

InChIKey YTJUSHPRWLJPSE-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.3933

PSA 113.6

MR 131.986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.42045

PM7_Total_Energy_ev -5687.29929

PM7_Electronic_Energy_ev -52020.92591

PM7_Dipole_Debye 2.09284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 451.19

PM7_COSMO_Volue_cubic_ang 575.28

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 3.221577990462313

OPENEYE_Name methyl (~{E})-4-[2-[(~{E})-3-[2-[[(1~{R})-1-(1-naphthyl)ethyl]carbamoyl]phenyl]prop-2-enoyl]hydrazino]-4-oxo-but-2-enoate

SMILES c1ccc2c(c1)cccc2C(C)NC(=O)c3ccccc3C=CC(=O)NNC(=O)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/C(=O)NNC(=O)/C=C/c1ccccc1C(=O)N[C@@H](c1cccc2c1cccc2)C

InChI 1/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-18H,1-2H3,(H,28,34)(H,29,31)(H,30,32)/f/h28-30H

InChI_3D 1S/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-18H,1-2H3,(H,28,34)(H,29,31)(H,30,32)/b15-14+,17-16+/t18-/m1/s1

AuxInfo 1/1/N:25,26,1,3,2,4,5,6,9,8,7,10,11,17,18,19,20,27,12,14,16,13,15,22,23,24,21,28,29,30,32,33,34,31,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;w17;;w19;s15;s18;s19;s20;;;s16s25;s21s27;s22;s23s29;d21;d22;d23;d24;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;0,1.0057,0;1.7185,7.7705,0;2.5873,7.2753,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.8523,7.2706,0;2.59,6.2701,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.855,6.2655,0;1.7238,5.7601,0;2.6012,1.5124,0;-.0112,5.7657,0;-.8771,6.2659,0;-3.4761,2.7667,0;-3.4764,1.7667,0;1.7265,4.7601,0;-1.7432,5.7662,0;-2.61,3.2664,0;-4.3426,1.2669,0;3.5965,3.2651,0;-5.209,-.2329,0;2.5965,3.2624,0;2.5939,4.2624,0;-1.7435,4.7662,0;-2.6097,4.2664,0;.8618,4.2578,0;-2.6091,6.2664,0;-1.7441,2.7662,0;-5.2085,1.7671,0;-4.3429,.2669,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7171,8.2705,0;3.0193,7.5271,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.419,7.5201,0;3.0244,6.0225,0;3.9064,1.258,0;-.0113,5.2657,0;-.8769,6.7659,0;-3.9091,3.0168,0;-3.0435,1.5165,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;-4.9591,-.6659,0;-5.4589,.2002,0;-5.6421,-.4827,0;2.0965,3.2611,0;3.0262,4.5135,0;-1.3106,4.5161,0;-3.0426,4.5165,0;

Duplicates CHEMBL5197203_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t0.sdf

Formula	C₂₇H₂₅N₃O₅
MW	471.51
InChIKey	YTJUSHPRWLJPSE-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.3933
PSA	113.6
MR	131.986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.42045
PM7_Total_Energy_ev	-5687.29929
PM7_Electronic_Energy_ev	-52020.92591
PM7_Dipole_Debye	2.09284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	451.19
PM7_COSMO_Volue_cubic_ang	575.28
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	3.221577990462313
OPENEYE_Name	methyl (~{E})-4-[2-[(~{E})-3-[2-[[(1~{R})-1-(1-naphthyl)ethyl]carbamoyl]phenyl]prop-2-enoyl]hydrazino]-4-oxo-but-2-enoate
SMILES	c1ccc2c(c1)cccc2C(C)NC(=O)c3ccccc3C=CC(=O)NNC(=O)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/C(=O)NNC(=O)/C=C/c1ccccc1C(=O)N[C@@H](c1cccc2c1cccc2)C
InChI	1/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-18H,1-2H3,(H,28,34)(H,29,31)(H,30,32)/f/h28-30H
InChI_3D	1S/C27H25N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-18H,1-2H3,(H,28,34)(H,29,31)(H,30,32)/b15-14+,17-16+/t18-/m1/s1
AuxInfo	1/1/N:25,26,1,3,2,4,5,6,9,8,7,10,11,17,18,19,20,27,12,14,16,13,15,22,23,24,21,28,29,30,32,33,34,31,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d10s14;d11s13;s14;w17;;w19;s15;s18;s19;s20;;;s16s25;s21s27;s22;s23s29;d21;d22;d23;d24;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:;0,1.0057,0;1.7185,7.7705,0;2.5873,7.2753,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;.8523,7.2706,0;2.59,6.2701,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.855,6.2655,0;1.7238,5.7601,0;2.6012,1.5124,0;-.0112,5.7657,0;-.8771,6.2659,0;-3.4761,2.7667,0;-3.4764,1.7667,0;1.7265,4.7601,0;-1.7432,5.7662,0;-2.61,3.2664,0;-4.3426,1.2669,0;3.5965,3.2651,0;-5.209,-.2329,0;2.5965,3.2624,0;2.5939,4.2624,0;-1.7435,4.7662,0;-2.6097,4.2664,0;.8618,4.2578,0;-2.6091,6.2664,0;-1.7441,2.7662,0;-5.2085,1.7671,0;-4.3429,.2669,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7171,8.2705,0;3.0193,7.5271,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;.419,7.5201,0;3.0244,6.0225,0;3.9064,1.258,0;-.0113,5.2657,0;-.8769,6.7659,0;-3.9091,3.0168,0;-3.0435,1.5165,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;-4.9591,-.6659,0;-5.4589,.2002,0;-5.6421,-.4827,0;2.0965,3.2611,0;3.0262,4.5135,0;-1.3106,4.5161,0;-3.0426,4.5165,0;
Duplicates	CHEMBL5197203_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197203_t0.sdf