CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194012_p0 (2536572)

Formula C₂₃H₂₈N₈O₅

MW 496.53

InChIKey KCUZXOXVVRVFFL-OKMAINIINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.78

logP 1.0947

PSA 201.66

MR 129.266

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.44916

PM7_Total_Energy_ev -6167.57207

PM7_Electronic_Energy_ev -59795.81323

PM7_Dipole_Debye 5.63994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 448.41

PM7_COSMO_Volue_cubic_ang 575.18

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.685845874416191

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-(1~{H}-indol-3-ylmethyl)amino]butanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N

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

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)/f/h34H,25H2

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)/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:1,2,3,4,21,22,5,19,20,6,7,9,8,23,11,17,10,15,16,13,12,18,14,30,29,27,25,24,26,31,28,35,36,34,32,33/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;-1.6265,-3.8307,0;-.4174,-6.927,0;1.736,-.0012,0;2.6938,-.3125,0;-1.6288,-5.837,0;1.736,1.0058,0;-.7568,-5.3332,0;-2.5028,-5.3396,0;6.4541,-1.8604,0;2.2817,-4.8443,0;1.9716,-5.7966,0;1.4715,-4.2582,0;.97,-5.7984,0;3.0028,-1.2636,0;2.6426,-2.9578,0;5.268,-2.6306,0;4.2899,-2.4226,0;6.2462,-2.8385,0;-.7611,-4.3332,0;-2.4974,-4.3339,0;-1.4189,-6.8219,0;2.6938,1.3169,0;-.0081,-6.0067,0;-3.3687,-5.8399,0;7.2243,-3.0465,0;3.3117,-2.2146,0;5.711,-1.1912,0;.6598,-4.8429,0;7.4052,-1.5514,0;3.8805,-5.5558,0;1.7903,-7.5372,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-1.626,-3.3307,0;-.1672,-7.3599,0;2.5312,-4.4111,0;2.4606,-5.9005,0;1.1377,-3.8859,0;1.0228,-6.2956,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.0141,-3.2923,0;2.271,-2.6232,0;5.164,-3.1196,0;5.372,-2.1415,0;4.3939,-1.9335,0;4.1859,-2.9117,0;6.1422,-3.3276,0;2.8483,1.7924,0;-3.8018,-5.5901,0;-3.3685,-6.3399,0;7.3788,-3.522,0;7.5589,-2.6749,0;7.5092,-1.0623,0;4.285,-5.2618,0;2.1951,-7.8307,0;

Duplicates CHEMBL5194012_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p0.sdf

Formula	C₂₃H₂₈N₈O₅
MW	496.53
InChIKey	KCUZXOXVVRVFFL-OKMAINIINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.78
logP	1.0947
PSA	201.66
MR	129.266
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.44916
PM7_Total_Energy_ev	-6167.57207
PM7_Electronic_Energy_ev	-59795.81323
PM7_Dipole_Debye	5.63994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	448.41
PM7_COSMO_Volue_cubic_ang	575.18
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.685845874416191
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-(1~{H}-indol-3-ylmethyl)amino]butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCN(Cc1c[nH]c2c1cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
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)/f/h34H,25H2
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)/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:1,2,3,4,21,22,5,19,20,6,7,9,8,23,11,17,10,15,16,13,12,18,14,30,29,27,25,24,26,31,28,35,36,34,32,33/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;s36;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;-1.6265,-3.8307,0;-.4174,-6.927,0;1.736,-.0012,0;2.6938,-.3125,0;-1.6288,-5.837,0;1.736,1.0058,0;-.7568,-5.3332,0;-2.5028,-5.3396,0;6.4541,-1.8604,0;2.2817,-4.8443,0;1.9716,-5.7966,0;1.4715,-4.2582,0;.97,-5.7984,0;3.0028,-1.2636,0;2.6426,-2.9578,0;5.268,-2.6306,0;4.2899,-2.4226,0;6.2462,-2.8385,0;-.7611,-4.3332,0;-2.4974,-4.3339,0;-1.4189,-6.8219,0;2.6938,1.3169,0;-.0081,-6.0067,0;-3.3687,-5.8399,0;7.2243,-3.0465,0;3.3117,-2.2146,0;5.711,-1.1912,0;.6598,-4.8429,0;7.4052,-1.5514,0;3.8805,-5.5558,0;1.7903,-7.5372,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-1.626,-3.3307,0;-.1672,-7.3599,0;2.5312,-4.4111,0;2.4606,-5.9005,0;1.1377,-3.8859,0;1.0228,-6.2956,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.0141,-3.2923,0;2.271,-2.6232,0;5.164,-3.1196,0;5.372,-2.1415,0;4.3939,-1.9335,0;4.1859,-2.9117,0;6.1422,-3.3276,0;2.8483,1.7924,0;-3.8018,-5.5901,0;-3.3685,-6.3399,0;7.3788,-3.522,0;7.5589,-2.6749,0;7.5092,-1.0623,0;4.285,-5.2618,0;2.1951,-7.8307,0;
Duplicates	CHEMBL5194012_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194012_p0.sdf