CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101463_t1 (1541)

Formula C₂₄H₂₄N₆O₅

MW 476.49

InChIKey AMZWJMVHRUVIEY-BIHGAMHLNA-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 -43.37984

PM7_Total_Energy_ev -5862.60498

PM7_Electronic_Energy_ev -50763.33489

PM7_Dipole_Debye 7.75352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 491.36

PM7_COSMO_Volue_cubic_ang 550.69

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.877603121098627

OPENEYE_Name [(3~{S})-tetrahydrofuran-3-yl] ~{N}-[[3-[[(~{E})-~{N}-cyano-~{N}'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]phenyl]methyl]carbamate

SMILES C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)CNC(=O)OC4CCOC4

Canonical_SMILES N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1

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/h27-29H

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;s13s17;s1s17;s14w17;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;s27;s28;s30;/rC:-7.453,3.2441,0;-9.0732,-.5676,0;-2.7158,.8169,0;-8.8578,-1.5441,0;-8.3294,.1086,0;-3.667,1.1256,0;-7.1623,-1.1752,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-7.9061,-1.8514,0;-7.3702,-.1918,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-6.2879,1.9625,0;-6.5317,-4.1121,0;-3.6578,-5.7246,0;-3.4477,-6.7021,0;-5.0594,-6.5408,0;-4.6543,-5.6248,0;-.4845,2.8415,0;-7.6949,-2.8288,0;-7.6656,4.2213,0;1.0014,0,0;-6.0753,.9854,0;-7.2404,2.267,0;-5.548,2.6352,0;-7.4837,-3.8063,0;-5.7908,-3.4405,0;.5007,1.5426,0;-4.3098,-7.2096,0;-1.4366,3.1474,0;-6.3205,-5.0896,0;-9.5497,-.4161,0;-2.6109,.3281,0;-9.2277,-1.8805,0;-8.4372,.5968,0;-4.0375,.7898,0;-6.6865,-1.3288,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.6599,-5.2246,0;-3.1607,-5.6707,0;-2.9728,-6.5456,0;-3.2414,-7.1576,0;-5.3517,-6.9464,0;-5.4932,-6.2922,0;-4.5524,-5.1353,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-8.1836,-2.9344,0;-7.2062,-2.7232,0;-5.5991,.8332,0;-7.6104,1.9307,0;-7.8542,-4.1421,0;

Duplicates CHEMBL101463_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t1.sdf

Formula	C₂₄H₂₄N₆O₅
MW	476.49
InChIKey	AMZWJMVHRUVIEY-BIHGAMHLNA-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	-43.37984
PM7_Total_Energy_ev	-5862.60498
PM7_Electronic_Energy_ev	-50763.33489
PM7_Dipole_Debye	7.75352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	491.36
PM7_COSMO_Volue_cubic_ang	550.69
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.877603121098627
OPENEYE_Name	[(3~{S})-tetrahydrofuran-3-yl] ~{N}-[[3-[[(~{E})-~{N}-cyano-~{N}'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]phenyl]methyl]carbamate
SMILES	C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)CNC(=O)OC4CCOC4
Canonical_SMILES	N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1
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/h27-29H
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;s13s17;s1s17;s14w17;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;s27;s28;s30;/rC:-7.453,3.2441,0;-9.0732,-.5676,0;-2.7158,.8169,0;-8.8578,-1.5441,0;-8.3294,.1086,0;-3.667,1.1256,0;-7.1623,-1.1752,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-7.9061,-1.8514,0;-7.3702,-.1918,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-6.2879,1.9625,0;-6.5317,-4.1121,0;-3.6578,-5.7246,0;-3.4477,-6.7021,0;-5.0594,-6.5408,0;-4.6543,-5.6248,0;-.4845,2.8415,0;-7.6949,-2.8288,0;-7.6656,4.2213,0;1.0014,0,0;-6.0753,.9854,0;-7.2404,2.267,0;-5.548,2.6352,0;-7.4837,-3.8063,0;-5.7908,-3.4405,0;.5007,1.5426,0;-4.3098,-7.2096,0;-1.4366,3.1474,0;-6.3205,-5.0896,0;-9.5497,-.4161,0;-2.6109,.3281,0;-9.2277,-1.8805,0;-8.4372,.5968,0;-4.0375,.7898,0;-6.6865,-1.3288,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.6599,-5.2246,0;-3.1607,-5.6707,0;-2.9728,-6.5456,0;-3.2414,-7.1576,0;-5.3517,-6.9464,0;-5.4932,-6.2922,0;-4.5524,-5.1353,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-8.1836,-2.9344,0;-7.2062,-2.7232,0;-5.5991,.8332,0;-7.6104,1.9307,0;-7.8542,-4.1421,0;
Duplicates	CHEMBL101463_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101463_t1.sdf