CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194012_p7 (2536573)

Formula C₂₃H₂₉N₈O₅

MW 497.53

InChIKey KCUZXOXVVRVFFL-MRQLJQBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.06

logP -1.7395

PSA 204.48

MR 131.781

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.21053

PM7_Total_Energy_ev -6174.2692

PM7_Electronic_Energy_ev -61059.57196

PM7_Dipole_Debye 7.41186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.766

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 442.79

PM7_COSMO_Volue_cubic_ang 568.1

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 11.766

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -7.726

PM7_Electronigativity_ev 7.726

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 7.387509405940594

OPENEYE_Name (2~{S})-4-[(~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(1~{H}-indol-3-ylmethyl)ammonio]-2-azaniumyl-butanoate

SMILES c1ccc2c(c1)c(c[nH]2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](Cc1c[nH]c2c1cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]

InChI 1/C23H28N8O5/c24-14(23(34)35)5-6-30(8-12-7-26-15-4-2-1-3-13(12)15)9-16-18(32)19(33)22(36-16)31-11-29-17-20(25)27-10-28-21(17)31/h1-4,7,10-11,14,16,18-19,22,26,32-33H,5-6,8-9,24H2,(H,34,35)(H2,25,27,28)/p+1/fC23H29N8O5/h24,30H,25H2/q+1

InChI_3D 1S/C23H28N8O5/c24-14(23(34)35)5-6-30(8-12-7-26-15-4-2-1-3-13(12)15)9-16-18(32)19(33)22(36-16)31-11-29-17-20(25)27-10-28-21(17)31/h1-4,7,10-11,14,16,18-19,22,26,32-33H,5-6,8-9,24H2,(H,34,35)(H2,25,27,28)/p+2/t14-,16+,18+,19+,22+/m0/s1

AuxInfo 1/1/N:1,2,3,4,21,22,5,19,20,6,7,9,8,23,11,17,10,15,16,13,12,18,14,30,29,27,25,24,26,31,28,35,36,32,34,33/E:(34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;;d4s8;d10;s10;;;s15;s15;s16;s9;s17;;s21;s14s21;d6s12;s6d13;d7s10;s5s11;s7s12s18;s13;s23;s19s20s22;d14;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s29;s29;s30;s30;s35;s36;s30;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;6.797,1.639,0;9.1336,-.7252,0;1.736,-.0012,0;2.6938,-.3125,0;8.6308,.8249,0;1.736,1.0058,0;7.8157,.2333,0;8.5319,1.8257,0;.7675,-4.0926,0;6.1331,-2.3435,0;7.1291,-2.4476,0;5.9272,-1.365,0;7.5382,-1.5334,0;3.0028,-1.2636,0;4.2628,-1.9057,0;1.4096,-2.8326,0;2.3607,-2.5236,0;.4585,-3.1416,0;6.904,.6441,0;7.611,2.2298,0;9.4451,.2324,0;2.6938,1.3169,0;8.1264,-.7247,0;9.3412,2.4131,0;-.4925,-3.4505,0;3.3117,-2.2146,0;1.7456,-4.3006,0;6.7915,-.8613,0;.0983,-4.8357,0;6.1325,-4.0935,0;8.7929,-2.9902,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3401,1.8419,0;9.4273,-1.1298,0;5.6357,-2.3952,0;7.025,-2.9367,0;5.7229,-.9086,0;7.9709,-1.7839,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4173,-2.3812,0;4.1083,-1.4301,0;1.2551,-2.357,0;1.5641,-3.3081,0;2.2062,-2.0481,0;2.5152,-2.9992,0;.304,-2.666,0;2.8483,1.7924,0;9.2892,2.9104,0;9.7979,2.2095,0;-.647,-2.975,0;-.3381,-3.9261,0;5.6994,-4.3433,0;8.8963,-3.4793,0;-.9681,-3.605,0;3.4662,-2.6902,0;

Duplicates CHEMBL5194012_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p7.sdf

Formula	C₂₃H₂₉N₈O₅
MW	497.53
InChIKey	KCUZXOXVVRVFFL-MRQLJQBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.06
logP	-1.7395
PSA	204.48
MR	131.781
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.21053
PM7_Total_Energy_ev	-6174.2692
PM7_Electronic_Energy_ev	-61059.57196
PM7_Dipole_Debye	7.41186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.766
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	442.79
PM7_COSMO_Volue_cubic_ang	568.1
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	11.766
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-7.726
PM7_Electronigativity_ev	7.726
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	7.387509405940594
OPENEYE_Name	(2~{S})-4-[(~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(1~{H}-indol-3-ylmethyl)ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc2c(c1)c(c[nH]2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](Cc1c[nH]c2c1cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C23H28N8O5/c24-14(23(34)35)5-6-30(8-12-7-26-15-4-2-1-3-13(12)15)9-16-18(32)19(33)22(36-16)31-11-29-17-20(25)27-10-28-21(17)31/h1-4,7,10-11,14,16,18-19,22,26,32-33H,5-6,8-9,24H2,(H,34,35)(H2,25,27,28)/p+1/fC23H29N8O5/h24,30H,25H2/q+1
InChI_3D	1S/C23H28N8O5/c24-14(23(34)35)5-6-30(8-12-7-26-15-4-2-1-3-13(12)15)9-16-18(32)19(33)22(36-16)31-11-29-17-20(25)27-10-28-21(17)31/h1-4,7,10-11,14,16,18-19,22,26,32-33H,5-6,8-9,24H2,(H,34,35)(H2,25,27,28)/p+2/t14-,16+,18+,19+,22+/m0/s1
AuxInfo	1/1/N:1,2,3,4,21,22,5,19,20,6,7,9,8,23,11,17,10,15,16,13,12,18,14,30,29,27,25,24,26,31,28,35,36,32,34,33/E:(34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;;d4s8;d10;s10;;;s15;s15;s16;s9;s17;;s21;s14s21;d6s12;s6d13;d7s10;s5s11;s7s12s18;s13;s23;s19s20s22;d14;s17s18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s29;s29;s30;s30;s35;s36;s30;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;6.797,1.639,0;9.1336,-.7252,0;1.736,-.0012,0;2.6938,-.3125,0;8.6308,.8249,0;1.736,1.0058,0;7.8157,.2333,0;8.5319,1.8257,0;.7675,-4.0926,0;6.1331,-2.3435,0;7.1291,-2.4476,0;5.9272,-1.365,0;7.5382,-1.5334,0;3.0028,-1.2636,0;4.2628,-1.9057,0;1.4096,-2.8326,0;2.3607,-2.5236,0;.4585,-3.1416,0;6.904,.6441,0;7.611,2.2298,0;9.4451,.2324,0;2.6938,1.3169,0;8.1264,-.7247,0;9.3412,2.4131,0;-.4925,-3.4505,0;3.3117,-2.2146,0;1.7456,-4.3006,0;6.7915,-.8613,0;.0983,-4.8357,0;6.1325,-4.0935,0;8.7929,-2.9902,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3401,1.8419,0;9.4273,-1.1298,0;5.6357,-2.3952,0;7.025,-2.9367,0;5.7229,-.9086,0;7.9709,-1.7839,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4173,-2.3812,0;4.1083,-1.4301,0;1.2551,-2.357,0;1.5641,-3.3081,0;2.2062,-2.0481,0;2.5152,-2.9992,0;.304,-2.666,0;2.8483,1.7924,0;9.2892,2.9104,0;9.7979,2.2095,0;-.647,-2.975,0;-.3381,-3.9261,0;5.6994,-4.3433,0;8.8963,-3.4793,0;-.9681,-3.605,0;3.4662,-2.6902,0;
Duplicates	CHEMBL5194012_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p7.sdf