CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189853_p0_t0 (2531991)

Formula C₂₃H₂₈N₈O₇

MW 528.52

InChIKey ANXKDSGHIOOYGO-OKMAINIINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.8

logP 1.4494

PSA 235.53

MR 134.583

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.26638

PM7_Total_Energy_ev -6754.97958

PM7_Electronic_Energy_ev -65926.81775

PM7_Dipole_Debye 5.68531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 473.04

PM7_COSMO_Volue_cubic_ang 607.71

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.2531569037656904

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-(2-nitrophenyl)allyl]amino]butanoic acid

SMILES c1ccc(c(c1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)[N+](=O)[O-]

Canonical_SMILES OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccccc1[N](=O)O)N

InChI 1/C23H28N8O7/c24-14(23(34)35)7-9-29(8-3-5-13-4-1-2-6-15(13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-6,11-12,14,16,18-19,22,32-33H,7-10,24H2,(H,34,35)(H2,25,26,27)/f/h34H,25H2

InChI_3D 1S/C23H29N8O7/c24-14(23(34)35)7-9-29(8-3-5-13-4-1-2-6-15(13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-6,11-12,14,16,18-19,22,32-33H,7-10,24H2,(H,34,35)(H,36,37)(H2,25,26,27)/b5-3+/t14-,16+,18+,19+,22+/m0/s1

AuxInfo 1/1/N:1,2,13,3,12,4,21,19,22,20,5,6,7,23,9,17,8,15,16,11,10,18,14,29,28,25,24,26,30,27,31,37,38,33,36,32,34,35/E:(34,35)(36,37)/F:1,2,13,3,12,4,21,19,22,20,5,6,7,23,9,17,8,15,16,11,10,18,14,29,28,25,24,26,30,27,31,37,38,36,33,32,34,35/E:(36,37)/CRV:31.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;s13;s17;;s21;s14s21;d5s10;s5d11;d6s8;s6s10s18;s11;s23;s19s20s22;s9;s31;d14;d31;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s29;s29;s36;s37;s38;/rC:-4.6882,-7.6337,0;-5.0024,-8.5831,0;-3.7101,-7.4254,0;-4.3317,-9.3318,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.0394,-8.1741,0;.868,-.5079,0;-3.3468,-9.1311,0;.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;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;-2.6795,-9.8759,0;-2.991,-10.8262,0;2.5726,-10.5206,0;-1.7009,-9.6705,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0218,-7.2613,0;-5.4919,-8.6851,0;-3.5551,-6.95,0;-4.4888,-9.8065,0;-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;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 CHEMBL5189853_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189853_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189853_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189853_p0_t0.sdf

Formula	C₂₃H₂₈N₈O₇
MW	528.52
InChIKey	ANXKDSGHIOOYGO-OKMAINIINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.8
logP	1.4494
PSA	235.53
MR	134.583
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.26638
PM7_Total_Energy_ev	-6754.97958
PM7_Electronic_Energy_ev	-65926.81775
PM7_Dipole_Debye	5.68531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	473.04
PM7_COSMO_Volue_cubic_ang	607.71
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.2531569037656904
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-(2-nitrophenyl)allyl]amino]butanoic acid
SMILES	c1ccc(c(c1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)[N+](=O)[O-]
Canonical_SMILES	OC(=O)[C@H](CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C/C=C/c1ccccc1[N](=O)O)N
InChI	1/C23H28N8O7/c24-14(23(34)35)7-9-29(8-3-5-13-4-1-2-6-15(13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-6,11-12,14,16,18-19,22,32-33H,7-10,24H2,(H,34,35)(H2,25,26,27)/f/h34H,25H2
InChI_3D	1S/C23H29N8O7/c24-14(23(34)35)7-9-29(8-3-5-13-4-1-2-6-15(13)31(36)37)10-16-18(32)19(33)22(38-16)30-12-28-17-20(25)26-11-27-21(17)30/h1-6,11-12,14,16,18-19,22,32-33H,7-10,24H2,(H,34,35)(H,36,37)(H2,25,26,27)/b5-3+/t14-,16+,18+,19+,22+/m0/s1
AuxInfo	1/1/N:1,2,13,3,12,4,21,19,22,20,5,6,7,23,9,17,8,15,16,11,10,18,14,29,28,25,24,26,30,27,31,37,38,33,36,32,34,35/E:(34,35)(36,37)/F:1,2,13,3,12,4,21,19,22,20,5,6,7,23,9,17,8,15,16,11,10,18,14,29,28,25,24,26,30,27,31,37,38,36,33,32,34,35/E:(36,37)/CRV:31.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;s13;s17;;s21;s14s21;d5s10;s5d11;d6s8;s6s10s18;s11;s23;s19s20s22;s9;s31;d14;d31;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s29;s29;s36;s37;s38;/rC:-4.6882,-7.6337,0;-5.0024,-8.5831,0;-3.7101,-7.4254,0;-4.3317,-9.3318,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.0394,-8.1741,0;.868,-.5079,0;-3.3468,-9.1311,0;.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;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;-2.6795,-9.8759,0;-2.991,-10.8262,0;2.5726,-10.5206,0;-1.7009,-9.6705,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0218,-7.2613,0;-5.4919,-8.6851,0;-3.5551,-6.95,0;-4.4888,-9.8065,0;-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;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	CHEMBL5189853_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189853_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189853_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189853_p0_t0.sdf