CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101463_t0 (1540)

Formula C₂₄H₂₄N₆O₅

MW 476.49

InChIKey AMZWJMVHRUVIEY-WTDYXGMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.74

logP 4.39038

PSA 143.03

MR 126.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.87154

PM7_Total_Energy_ev -5862.69064

PM7_Electronic_Energy_ev -51500.62468

PM7_Dipole_Debye 6.19387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 465.86

PM7_COSMO_Volue_cubic_ang 567.98

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.8783654778614265

OPENEYE_Name [(3~{S})-tetrahydrofuran-3-yl] ~{N}-[[3-[(~{Z})-[(cyanoamino)-(3-methoxy-4-oxazol-5-yl-anilino)methylene]amino]phenyl]methyl]carbamate

SMILES C(#N)NC(=Nc1cccc(c1)CNC(=O)OC2CCOC2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES N#CN/C(=Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1)/Nc1ccc(c(c1)OC)c1cnco1

InChI 1/C24H24N6O5/c1-32-21-10-18(5-6-20(21)22-12-26-15-34-22)30-23(28-14-25)29-17-4-2-3-16(9-17)11-27-24(31)35-19-7-8-33-13-19/h2-6,9-10,12,15,19H,7-8,11,13H2,1H3,(H,27,31)(H2,28,29,30)/f/h27-28,30H

InChI_3D 1S/C24H24N6O5/c1-32-21-10-18(5-6-20(21)22-12-26-15-34-22)30-23(28-14-25)29-17-4-2-3-16(9-17)11-27-24(31)35-19-7-8-33-13-19/h2-6,9-10,12,15,19H,7-8,11,13H2,1H3,(H,27,31)(H2,28,29,30)/t19-/m0/s1

AuxInfo 1/1/N:23,2,4,5,6,3,19,20,7,8,24,9,21,1,10,12,13,14,22,11,15,16,17,18,25,26,30,28,27,29,31,34,33,32,35/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s3;s4d7;d5s7;s6d8;s8d11;d9s11;;;;s19;;s19s21;;s12;t1;s9d10;s13w17;s1s17;s14s17;s18s24;d18;s10s16;s20s21;s15s23;s18s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s29;s30;/rC:-6.7386,3.0158,0;-5.8476,7.0606,0;-2.7158,.8169,0;-5.1057,7.7311,0;-5.6339,6.0784,0;-3.667,1.1256,0;-3.9385,6.4472,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-4.1522,7.4294,0;-4.6783,5.7667,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-5.0462,3.384,0;-2.8883,9.7538,0;-2.9384,13.0487,0;-2.1988,13.7216,0;-1.5284,12.2471,0;-2.5239,12.137,0;-.4845,2.8415,0;-3.4133,8.1032,0;-7.4786,2.3431,0;1.0014,0,0;-4.3062,4.0567,0;-5.9987,3.6885,0;-4.8336,2.4069,0;-2.6743,8.7769,0;-3.8413,10.0569,0;.5007,1.5426,0;-1.3269,13.2313,0;-1.4366,3.1474,0;-2.1494,10.4275,0;-6.3236,7.2135,0;-2.6109,.3281,0;-5.212,8.2197,0;-6.0048,5.7431,0;-4.0375,.7898,0;-3.4618,6.2964,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3697,12.7957,0;-3.2348,13.4514,0;-2.5728,14.0535,0;-1.9087,14.1288,0;-1.0308,12.1982,0;-1.5253,11.7471,0;-2.9983,11.9791,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-3.0764,7.7337,0;-3.7502,8.4727,0;-6.105,4.177,0;-5.2035,2.0705,0;-2.1978,8.6254,0;

Duplicates CHEMBL101463_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t0.sdf

Formula	C₂₄H₂₄N₆O₅
MW	476.49
InChIKey	AMZWJMVHRUVIEY-WTDYXGMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.74
logP	4.39038
PSA	143.03
MR	126.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.87154
PM7_Total_Energy_ev	-5862.69064
PM7_Electronic_Energy_ev	-51500.62468
PM7_Dipole_Debye	6.19387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	465.86
PM7_COSMO_Volue_cubic_ang	567.98
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.8783654778614265
OPENEYE_Name	[(3~{S})-tetrahydrofuran-3-yl] ~{N}-[[3-[(~{Z})-[(cyanoamino)-(3-methoxy-4-oxazol-5-yl-anilino)methylene]amino]phenyl]methyl]carbamate
SMILES	C(#N)NC(=Nc1cccc(c1)CNC(=O)OC2CCOC2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	N#CN/C(=Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1)/Nc1ccc(c(c1)OC)c1cnco1
InChI	1/C24H24N6O5/c1-32-21-10-18(5-6-20(21)22-12-26-15-34-22)30-23(28-14-25)29-17-4-2-3-16(9-17)11-27-24(31)35-19-7-8-33-13-19/h2-6,9-10,12,15,19H,7-8,11,13H2,1H3,(H,27,31)(H2,28,29,30)/f/h27-28,30H
InChI_3D	1S/C24H24N6O5/c1-32-21-10-18(5-6-20(21)22-12-26-15-34-22)30-23(28-14-25)29-17-4-2-3-16(9-17)11-27-24(31)35-19-7-8-33-13-19/h2-6,9-10,12,15,19H,7-8,11,13H2,1H3,(H,27,31)(H2,28,29,30)/t19-/m0/s1
AuxInfo	1/1/N:23,2,4,5,6,3,19,20,7,8,24,9,21,1,10,12,13,14,22,11,15,16,17,18,25,26,30,28,27,29,31,34,33,32,35/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s3;s4d7;d5s7;s6d8;s8d11;d9s11;;;;s19;;s19s21;;s12;t1;s9d10;s13w17;s1s17;s14s17;s18s24;d18;s10s16;s20s21;s15s23;s18s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s29;s30;/rC:-6.7386,3.0158,0;-5.8476,7.0606,0;-2.7158,.8169,0;-5.1057,7.7311,0;-5.6339,6.0784,0;-3.667,1.1256,0;-3.9385,6.4472,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-4.1522,7.4294,0;-4.6783,5.7667,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-5.0462,3.384,0;-2.8883,9.7538,0;-2.9384,13.0487,0;-2.1988,13.7216,0;-1.5284,12.2471,0;-2.5239,12.137,0;-.4845,2.8415,0;-3.4133,8.1032,0;-7.4786,2.3431,0;1.0014,0,0;-4.3062,4.0567,0;-5.9987,3.6885,0;-4.8336,2.4069,0;-2.6743,8.7769,0;-3.8413,10.0569,0;.5007,1.5426,0;-1.3269,13.2313,0;-1.4366,3.1474,0;-2.1494,10.4275,0;-6.3236,7.2135,0;-2.6109,.3281,0;-5.212,8.2197,0;-6.0048,5.7431,0;-4.0375,.7898,0;-3.4618,6.2964,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3697,12.7957,0;-3.2348,13.4514,0;-2.5728,14.0535,0;-1.9087,14.1288,0;-1.0308,12.1982,0;-1.5253,11.7471,0;-2.9983,11.9791,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-3.0764,7.7337,0;-3.7502,8.4727,0;-6.105,4.177,0;-5.2035,2.0705,0;-2.1978,8.6254,0;
Duplicates	CHEMBL101463_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t0.sdf