CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198487_p0 (2541410)

Formula C₂₆H₃₁N₇O₅

MW 521.58

InChIKey CPBGJFKCZPZPEX-QZWAKMRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

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 2

XLogP3 0

XLogP -2.71

logP 1.8091

PSA 185.87

MR 139.722

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.85068

PM7_Total_Energy_ev -6390.84085

PM7_Electronic_Energy_ev -62101.92195

PM7_Dipole_Debye 4.28847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 500.76

PM7_COSMO_Volue_cubic_ang 614.16

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.7895004754659567

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-[2-(1-naphthyl)ethyl]amino]butanoic acid

SMILES c1ccc2c(c1)cccc2CCN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCc1cccc2c1cccc2

InChI 1/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/f/h36H,28H2

InChI_3D 1S/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/t18-,19+,21+,22+,25+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,21,23,24,25,22,8,9,10,12,11,26,19,13,17,18,15,14,20,16,32,31,28,27,29,33,30,37,38,34,36,35/E:(36,37)/F:1,2,3,4,6,7,5,21,23,24,25,22,8,9,10,12,11,26,19,13,17,18,15,14,20,16,32,31,28,27,29,33,30,37,38,36,34,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;;d13;s13;;;s17;s17;s18;s12;s19;;s21;s23;s16s23;d8s14;s8d15;d9s13;s9s14s20;s15;s26;s22s24s25;d16;s19s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;s31;s32;s32;s36;s37;s38;/rC:1.2842,-11.689,0;.6129,-10.9401,0;3.8703,-9.3681,0;2.2627,-11.4804,0;.9203,-9.9827,0;3.5561,-10.3226,0;3.198,-8.62,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.5777,-10.5295,0;1.9055,-9.7815,0;2.2117,-8.8266,0;.868,-.5079,0;.868,-1.515,0;;-3.7088,-7.4312,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;.512,-5.6468,0;-1.7527,-7.0146,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9391,-6.2449,0;.2034,-6.598,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;-4.0174,-8.3824,0;3.3809,-5.4188,0;4.0507,-2.6177,0;1.1293,-12.1644,0;.1239,-11.0443,0;4.3596,-9.2653,0;2.5964,-11.8528,0;.5866,-9.6103,0;3.8898,-10.6949,0;3.3535,-8.1448,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.1709,-8.4184,0;1.9137,-7.749,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5198487_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p0.sdf

Formula	C₂₆H₃₁N₇O₅
MW	521.58
InChIKey	CPBGJFKCZPZPEX-QZWAKMRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	-2.71
logP	1.8091
PSA	185.87
MR	139.722
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.85068
PM7_Total_Energy_ev	-6390.84085
PM7_Electronic_Energy_ev	-62101.92195
PM7_Dipole_Debye	4.28847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	500.76
PM7_COSMO_Volue_cubic_ang	614.16
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.7895004754659567
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-[2-(1-naphthyl)ethyl]amino]butanoic acid
SMILES	c1ccc2c(c1)cccc2CCN(CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCc1cccc2c1cccc2
InChI	1/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/f/h36H,28H2
InChI_3D	1S/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/t18-,19+,21+,22+,25+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,21,23,24,25,22,8,9,10,12,11,26,19,13,17,18,15,14,20,16,32,31,28,27,29,33,30,37,38,34,36,35/E:(36,37)/F:1,2,3,4,6,7,5,21,23,24,25,22,8,9,10,12,11,26,19,13,17,18,15,14,20,16,32,31,28,27,29,33,30,37,38,36,34,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;;d13;s13;;;s17;s17;s18;s12;s19;;s21;s23;s16s23;d8s14;s8d15;d9s13;s9s14s20;s15;s26;s22s24s25;d16;s19s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;s31;s32;s32;s36;s37;s38;/rC:1.2842,-11.689,0;.6129,-10.9401,0;3.8703,-9.3681,0;2.2627,-11.4804,0;.9203,-9.9827,0;3.5561,-10.3226,0;3.198,-8.62,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.5777,-10.5295,0;1.9055,-9.7815,0;2.2117,-8.8266,0;.868,-.5079,0;.868,-1.515,0;;-3.7088,-7.4312,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;.512,-5.6468,0;-1.7527,-7.0146,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9391,-6.2449,0;.2034,-6.598,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;-4.0174,-8.3824,0;3.3809,-5.4188,0;4.0507,-2.6177,0;1.1293,-12.1644,0;.1239,-11.0443,0;4.3596,-9.2653,0;2.5964,-11.8528,0;.5866,-9.6103,0;3.8898,-10.6949,0;3.3535,-8.1448,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.1709,-8.4184,0;1.9137,-7.749,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5198487_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p0.sdf