CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198789_p0 (2541721)

Formula C₂₄H₃₁N₇O₅

MW 497.55

InChIKey XXBXSHXYNZSPSI-YRDQBGHXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.81

logP 1.435

PSA 185.87

MR 132.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.28055

PM7_Total_Energy_ev -6145.13056

PM7_Electronic_Energy_ev -60450.54034

PM7_Dipole_Debye 3.87692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 450.47

PM7_COSMO_Volue_cubic_ang 599.28

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.7767921040076335

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-(p-tolyl)allyl]amino]butanoic acid

SMILES c1cc(ccc1C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)C

Canonical_SMILES OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccc(cc1)C)N

InChI 1/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/f/h34H,26H2

InChI_3D 1S/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/b3-2+/t16-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:19,13,12,3,4,1,2,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(4,5)(6,7)(34,35)/F:19,13,12,3,4,1,2,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,34,32,33/E:(4,5)(6,7)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;s9;s7;w12;;;s15;s15;s16;s8;s13;s17;;s22;s14s22;d5s10;s5d11;d6s9;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s34;s35;s36;/rC:-3.3453,-9.1262,0;-3.7067,-7.4293,0;-4.3284,-9.3356,0;-4.6898,-7.6387,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.0394,-8.1741,0;-5.0057,-8.5929,0;.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;-5.9837,-8.8012,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.01,-9.4972,0;-3.5517,-6.9539,0;-4.4813,-9.8117,0;-5.0235,-7.2663,0;-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;-5.8796,-9.2903,0;-6.0879,-8.3122,0;-6.4728,-8.9054,0;-.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;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5198789_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p0.sdf

Formula	C₂₄H₃₁N₇O₅
MW	497.55
InChIKey	XXBXSHXYNZSPSI-YRDQBGHXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.81
logP	1.435
PSA	185.87
MR	132.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.28055
PM7_Total_Energy_ev	-6145.13056
PM7_Electronic_Energy_ev	-60450.54034
PM7_Dipole_Debye	3.87692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	450.47
PM7_COSMO_Volue_cubic_ang	599.28
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.7767921040076335
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-(p-tolyl)allyl]amino]butanoic acid
SMILES	c1cc(ccc1C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)C
Canonical_SMILES	OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccc(cc1)C)N
InChI	1/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/f/h34H,26H2
InChI_3D	1S/C24H31N7O5/c1-14-4-6-15(7-5-14)3-2-9-30(10-8-16(25)24(34)35)11-17-19(32)20(33)23(36-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,16-17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/b3-2+/t16-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:19,13,12,3,4,1,2,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,33/E:(4,5)(6,7)(34,35)/F:19,13,12,3,4,1,2,22,20,23,21,5,6,8,7,24,17,9,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,34,32,33/E:(4,5)(6,7)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;s9;s7;w12;;;s15;s15;s16;s8;s13;s17;;s22;s14s22;d5s10;s5d11;d6s9;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s34;s35;s36;/rC:-3.3453,-9.1262,0;-3.7067,-7.4293,0;-4.3284,-9.3356,0;-4.6898,-7.6387,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.0394,-8.1741,0;-5.0057,-8.5929,0;.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;-5.9837,-8.8012,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.01,-9.4972,0;-3.5517,-6.9539,0;-4.4813,-9.8117,0;-5.0235,-7.2663,0;-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;-5.8796,-9.2903,0;-6.0879,-8.3122,0;-6.4728,-8.9054,0;-.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;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5198789_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198789_p0.sdf