CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191670_p0 (2534005)

Formula C₂₄H₂₉N₉O₄

MW 507.55

InChIKey TXPZIEJEOMCNMA-NIIIQCNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.16

logP 1.09928

PSA 215.45

MR 133.192

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.55039

PM7_Total_Energy_ev -6194.29457

PM7_Electronic_Energy_ev -64518.44632

PM7_Dipole_Debye 8.17538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 424.95

PM7_COSMO_Volue_cubic_ang 608.25

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.9259257831325303

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(4-cyanophenyl)allyl]amino]butanamide

SMILES C(#N)c1ccc(cc1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)N)N

Canonical_SMILES N#Cc1ccc(cc1)/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)N)N

InChI 1/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/f/h27-28H2

InChI_3D 1S/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/b2-1+/t16-,17+,19+,20+,24+/m0/s1

AuxInfo 1/1/N:14,13,4,5,2,3,22,20,23,1,21,6,7,9,8,24,18,10,16,17,12,15,11,19,25,32,30,31,27,26,28,33,29,36,37,34,35/E:(3,4)(5,6)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s18;;s22;s15s22;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s24;s20s21s23;d15;s18s19;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s32;s32;s36;s37;/rC:-5.9837,-8.8012,0;-4.6998,-7.6408,0;-4.3384,-9.3377,0;-3.7167,-7.4314,0;-3.3552,-9.1283,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.0057,-8.5929,0;-3.0394,-8.1741,0;.868,-.5079,0;.868,-1.515,0;;-2.0613,-7.9658,0;-1.7527,-7.0146,0;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.8592,-9.3611,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0351,-7.2699,0;-4.4934,-9.8131,0;-3.5638,-6.9554,0;-3.0216,-9.5008,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7266,-8.3372,0;-2.0874,-6.6432,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;4.0136,-8.8855,0;4.194,-9.7326,0;1.573,-9.985,0;.9933,-9.3417,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5191670_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p0.sdf

Formula	C₂₄H₂₉N₉O₄
MW	507.55
InChIKey	TXPZIEJEOMCNMA-NIIIQCNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.16
logP	1.09928
PSA	215.45
MR	133.192
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.55039
PM7_Total_Energy_ev	-6194.29457
PM7_Electronic_Energy_ev	-64518.44632
PM7_Dipole_Debye	8.17538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	424.95
PM7_COSMO_Volue_cubic_ang	608.25
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.9259257831325303
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(4-cyanophenyl)allyl]amino]butanamide
SMILES	C(#N)c1ccc(cc1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)N)N
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)N)N
InChI	1/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/f/h27-28H2
InChI_3D	1S/C24H29N9O4/c25-10-15-5-3-14(4-6-15)2-1-8-32(9-7-16(26)22(28)36)11-17-19(34)20(35)24(37-17)33-13-31-18-21(27)29-12-30-23(18)33/h1-6,12-13,16-17,19-20,24,34-35H,7-9,11,26H2,(H2,28,36)(H2,27,29,30)/b2-1+/t16-,17+,19+,20+,24+/m0/s1
AuxInfo	1/1/N:14,13,4,5,2,3,22,20,23,1,21,6,7,9,8,24,18,10,16,17,12,15,11,19,25,32,30,31,27,26,28,33,29,36,37,34,35/E:(3,4)(5,6)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s18;;s22;s15s22;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s24;s20s21s23;d15;s18s19;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s31;s32;s32;s36;s37;/rC:-5.9837,-8.8012,0;-4.6998,-7.6408,0;-4.3384,-9.3377,0;-3.7167,-7.4314,0;-3.3552,-9.1283,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.0057,-8.5929,0;-3.0394,-8.1741,0;.868,-.5079,0;.868,-1.515,0;;-2.0613,-7.9658,0;-1.7527,-7.0146,0;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.8592,-9.3611,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0351,-7.2699,0;-4.4934,-9.8131,0;-3.5638,-6.9554,0;-3.0216,-9.5008,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7266,-8.3372,0;-2.0874,-6.6432,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;4.0136,-8.8855,0;4.194,-9.7326,0;1.573,-9.985,0;.9933,-9.3417,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5191670_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191670_p0.sdf