CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184010 (98745)

Formula C₂₃H₂₇N₅O₄

MW 437.5

InChIKey FRKBGPSXUBCIFE-MDBBYRAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.9004

PSA 150.28

MR 120.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.29778

PM7_Total_Energy_ev -5301.18929

PM7_Electronic_Energy_ev -50550.60473

PM7_Dipole_Debye 5.92944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 393.6

PM7_COSMO_Volue_cubic_ang 496.15

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.6695

PM7_Electronigativity_ev 4.6695

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 2.7333872696502444

OPENEYE_Name 2-amino-7-[(8~{R},9~{S},13~{S},14~{S},17~{S})-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-1~{H}-purin-6-one

SMILES c1c(c2c(c(c1O)O)CCC3C2CCC4(C3CCC4O)C)n5cnc6c5c(=O)[nH]c(n6)N

Canonical_SMILES Nc1nc2ncn(c2c(=O)[nH]1)c1cc(O)c(c2c1[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C)O

InChI 1/C23H27N5O4/c1-23-7-6-11-10(13(23)4-5-16(23)30)2-3-12-17(11)14(8-15(29)19(12)31)28-9-25-20-18(28)21(32)27-22(24)26-20/h8-11,13,16,29-31H,2-7H2,1H3,(H3,24,26,27,32)/f/h27H,24H2

InChI_3D 1S/C23H27N5O4/c1-23-7-6-11-10(13(23)4-5-16(23)30)2-3-12-17(11)14(8-15(29)19(12)31)28-9-25-20-18(28)21(32)27-22(24)26-20/h8-11,13,16,29-31H,2-7H2,1H3,(H3,24,26,27,32)/t10-,11+,13+,16+,23+/m1/s1

AuxInfo 1/1/N:23,13,12,15,16,14,17,1,2,19,18,4,20,5,6,21,3,8,7,9,10,11,22,28,24,25,27,26,30,32,31,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s3;s1;s4d6;;d8;s8;;s4;s12;;;s15;s14;s3s14;s13s18;s15s19;s16;s17s20s21;s22;d2s9;s9d11;s2s5s8;s10s11;s11;d10;s6;s7;s21;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s27;s28;s28;s30;s31;s32;/rC:1.6982,2.2187,0;2.4178,-1.0115,0;3.349,1.6822,0;3.661,2.6382,0;2.3666,1.4674,0;2.009,3.1751,0;2.9882,3.3802,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.6394,2.8449,0;5.313,2.099,0;3.6999,-.0237,0;7.3368,-.1399,0;7.0259,-1.1009,0;4.3787,-.7743,0;4.0155,.9329,0;5.0035,1.143,0;5.6777,.3968,0;6.0364,-1.3174,0;5.3668,-.5641,0;6.3454,-.3587,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.341,3.9192,0;3.2969,4.3313,0;6.695,-2.9388,0;1.2088,2.1162,0;2.9178,-1.0115,0;5.0633,3.1101,0;4.4523,3.3085,0;5.7547,1.8648,0;5.6203,2.4934,0;3.2589,.212,0;3.392,-.4177,0;7.8125,-.2938,0;7.4907,.3358,0;7.0455,-1.6006,0;7.5212,-1.1691,0;3.9551,-1.04,0;4.5664,-1.2378,0;4.1714,1.408,0;4.8494,.6674,0;5.9494,.8166,0;5.6118,-1.5815,0;6.2427,.1306,0;6.4481,-.848,0;6.8348,-.256,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;1.4962,4.3945,0;3.786,4.4354,0;6.3879,-3.3334,0;

Duplicates ChEBI184010

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184010.sdf

Formula	C₂₃H₂₇N₅O₄
MW	437.5
InChIKey	FRKBGPSXUBCIFE-MDBBYRAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.9004
PSA	150.28
MR	120.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.29778
PM7_Total_Energy_ev	-5301.18929
PM7_Electronic_Energy_ev	-50550.60473
PM7_Dipole_Debye	5.92944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	393.6
PM7_COSMO_Volue_cubic_ang	496.15
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.6695
PM7_Electronigativity_ev	4.6695
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	2.7333872696502444
OPENEYE_Name	2-amino-7-[(8~{R},9~{S},13~{S},14~{S},17~{S})-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-1~{H}-purin-6-one
SMILES	c1c(c2c(c(c1O)O)CCC3C2CCC4(C3CCC4O)C)n5cnc6c5c(=O)[nH]c(n6)N
Canonical_SMILES	Nc1nc2ncn(c2c(=O)[nH]1)c1cc(O)c(c2c1[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C)O
InChI	1/C23H27N5O4/c1-23-7-6-11-10(13(23)4-5-16(23)30)2-3-12-17(11)14(8-15(29)19(12)31)28-9-25-20-18(28)21(32)27-22(24)26-20/h8-11,13,16,29-31H,2-7H2,1H3,(H3,24,26,27,32)/f/h27H,24H2
InChI_3D	1S/C23H27N5O4/c1-23-7-6-11-10(13(23)4-5-16(23)30)2-3-12-17(11)14(8-15(29)19(12)31)28-9-25-20-18(28)21(32)27-22(24)26-20/h8-11,13,16,29-31H,2-7H2,1H3,(H3,24,26,27,32)/t10-,11+,13+,16+,23+/m1/s1
AuxInfo	1/1/N:23,13,12,15,16,14,17,1,2,19,18,4,20,5,6,21,3,8,7,9,10,11,22,28,24,25,27,26,30,32,31,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s3;s1;s4d6;;d8;s8;;s4;s12;;;s15;s14;s3s14;s13s18;s15s19;s16;s17s20s21;s22;d2s9;s9d11;s2s5s8;s10s11;s11;d10;s6;s7;s21;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s27;s28;s28;s30;s31;s32;/rC:1.6982,2.2187,0;2.4178,-1.0115,0;3.349,1.6822,0;3.661,2.6382,0;2.3666,1.4674,0;2.009,3.1751,0;2.9882,3.3802,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;4.6394,2.8449,0;5.313,2.099,0;3.6999,-.0237,0;7.3368,-.1399,0;7.0259,-1.1009,0;4.3787,-.7743,0;4.0155,.9329,0;5.0035,1.143,0;5.6777,.3968,0;6.0364,-1.3174,0;5.3668,-.5641,0;6.3454,-.3587,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.341,3.9192,0;3.2969,4.3313,0;6.695,-2.9388,0;1.2088,2.1162,0;2.9178,-1.0115,0;5.0633,3.1101,0;4.4523,3.3085,0;5.7547,1.8648,0;5.6203,2.4934,0;3.2589,.212,0;3.392,-.4177,0;7.8125,-.2938,0;7.4907,.3358,0;7.0455,-1.6006,0;7.5212,-1.1691,0;3.9551,-1.04,0;4.5664,-1.2378,0;4.1714,1.408,0;4.8494,.6674,0;5.9494,.8166,0;5.6118,-1.5815,0;6.2427,.1306,0;6.4481,-.848,0;6.8348,-.256,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;1.4962,4.3945,0;3.786,4.4354,0;6.3879,-3.3334,0;
Duplicates	ChEBI184010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184010.sdf