CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199645 (2542630)

Formula C₂₄H₂₂N₆O₅

MW 474.48

InChIKey DVWYXMMYHWTJLG-FNUBFHOMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.17

logP 4.3136

PSA 161.32

MR 127.734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.10803

PM7_Total_Energy_ev -5837.35682

PM7_Electronic_Energy_ev -48242.99257

PM7_Dipole_Debye 5.49458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 486.6

PM7_COSMO_Volue_cubic_ang 536.31

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 2.8186623139200835

OPENEYE_Name methyl (2~{S})-2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-oxo-4-phenyl-butanoate

SMILES c1ccc(cc1)C(=O)CC(C(=O)OC)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N

Canonical_SMILES COC(=O)[C@H](CC(=O)c1ccccc1)NC(=O)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2

InChI 1/C24H22N6O5/c1-34-22(32)18(13-19(31)14-5-3-2-4-6-14)28-24(33)27-15-7-9-16(10-8-15)35-21-17-11-12-26-20(17)29-23(25)30-21/h2-12,18H,13H2,1H3,(H2,27,28,33)(H3,25,26,29,30)/f/h26-28H,25H2

InChI_3D 1S/C24H22N6O5/c1-34-22(32)18(13-19(31)14-5-3-2-4-6-14)28-24(33)27-15-7-9-16(10-8-15)35-21-17-11-12-26-20(17)29-23(25)30-21/h2-12,18H,13H2,1H3,(H2,27,28,33)(H3,25,26,29,30)/t18-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,23,13,14,15,12,24,19,16,17,20,18,21,28,27,29,30,25,26,31,32,33,35,34/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;s10;d4s5;s6d7;s8d9;d12;s12;;s13;;;;s19;s20s23;s16d18;d17s18;s11s16;s18;s14s21;s21s24;d19;d20;d21;s15s17;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s27;s28;s28;s29;s30;/rC:-9.6701,3.095,0;-8.6701,3.0921,0;-10.1727,3.9596,0;-8.1675,3.9626,0;-9.6701,4.8301,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-.9578,-.311,0;-8.6649,4.8361,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-8.1649,5.7021,0;-6.1649,6.7021,0;-5.2989,4.2021,0;-5.2989,8.2021,0;-7.1649,5.7021,0;-6.1649,5.7021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-6.1649,4.7021,0;-8.6649,6.5681,0;-7.031,7.2021,0;-4.4329,4.7021,0;-1.8258,1.1969,0;-5.2989,7.2021,0;-9.9201,2.662,0;-8.4207,2.6587,0;-10.6727,3.9589,0;-7.6675,3.9612,0;-9.9213,5.2624,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-4.7989,8.2021,0;-5.7989,8.2021,0;-5.2989,8.7021,0;-7.1649,5.2021,0;-7.1649,6.2021,0;-5.6649,5.7021,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.7319,2.9521,0;-6.5979,4.4521,0;

Duplicates CHEMBL5199645

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199645.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199645.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199645.sdf

Formula	C₂₄H₂₂N₆O₅
MW	474.48
InChIKey	DVWYXMMYHWTJLG-FNUBFHOMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.17
logP	4.3136
PSA	161.32
MR	127.734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.10803
PM7_Total_Energy_ev	-5837.35682
PM7_Electronic_Energy_ev	-48242.99257
PM7_Dipole_Debye	5.49458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	486.6
PM7_COSMO_Volue_cubic_ang	536.31
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	2.8186623139200835
OPENEYE_Name	methyl (2~{S})-2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-oxo-4-phenyl-butanoate
SMILES	c1ccc(cc1)C(=O)CC(C(=O)OC)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N
Canonical_SMILES	COC(=O)[C@H](CC(=O)c1ccccc1)NC(=O)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2
InChI	1/C24H22N6O5/c1-34-22(32)18(13-19(31)14-5-3-2-4-6-14)28-24(33)27-15-7-9-16(10-8-15)35-21-17-11-12-26-20(17)29-23(25)30-21/h2-12,18H,13H2,1H3,(H2,27,28,33)(H3,25,26,29,30)/f/h26-28H,25H2
InChI_3D	1S/C24H22N6O5/c1-34-22(32)18(13-19(31)14-5-3-2-4-6-14)28-24(33)27-15-7-9-16(10-8-15)35-21-17-11-12-26-20(17)29-23(25)30-21/h2-12,18H,13H2,1H3,(H2,27,28,33)(H3,25,26,29,30)/t18-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,23,13,14,15,12,24,19,16,17,20,18,21,28,27,29,30,25,26,31,32,33,35,34/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;s10;d4s5;s6d7;s8d9;d12;s12;;s13;;;;s19;s20s23;s16d18;d17s18;s11s16;s18;s14s21;s21s24;d19;d20;d21;s15s17;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s27;s28;s28;s29;s30;/rC:-9.6701,3.095,0;-8.6701,3.0921,0;-10.1727,3.9596,0;-8.1675,3.9626,0;-9.6701,4.8301,0;-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-.9578,-.311,0;-8.6649,4.8361,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-8.1649,5.7021,0;-6.1649,6.7021,0;-5.2989,4.2021,0;-5.2989,8.2021,0;-7.1649,5.7021,0;-6.1649,5.7021,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-6.1649,4.7021,0;-8.6649,6.5681,0;-7.031,7.2021,0;-4.4329,4.7021,0;-1.8258,1.1969,0;-5.2989,7.2021,0;-9.9201,2.662,0;-8.4207,2.6587,0;-10.6727,3.9589,0;-7.6675,3.9612,0;-9.9213,5.2624,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-4.7989,8.2021,0;-5.7989,8.2021,0;-5.2989,8.7021,0;-7.1649,5.2021,0;-7.1649,6.2021,0;-5.6649,5.7021,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.7319,2.9521,0;-6.5979,4.4521,0;
Duplicates	CHEMBL5199645
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199645.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199645.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199645.sdf