CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194300_p0_t0 (107569)

Formula C₂₅H₂₆N₈O₅

MW 518.53

InChIKey CVCLUTXHDAOEBU-CKFYMFOVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.57

logP 3.3764

PSA 161.29

MR 146.676

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.92913

PM7_Total_Energy_ev -6381.65106

PM7_Electronic_Energy_ev -59650.97815

PM7_Dipole_Debye 3.93719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 492.76

PM7_COSMO_Volue_cubic_ang 591.47

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 6.941

PM7_Global_Hardness_ev 3.4705

PM7_Global_Softness_ev 0.28814291888776833

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -0.867625

PM7_Electrophilicity_ev 3.698231126638813

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-9-[4-(4-methylpiperazin-1-yl)-3-nitro-phenyl]purine-6-carboxamide

SMILES c1cc(c(cc1c2nc(c3c(n2)n(cn3)c4ccc(c(c4)[N+](=O)[O-])N5CCN(CC5)C)C(=O)N)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nc(C(=O)N)c2c(n1)n(cn2)c1ccc(c(c1)[N](=O)O)N1CCN(CC1)C

InChI 1/C25H26N8O5/c1-30-8-10-31(11-9-30)17-6-5-16(13-18(17)33(35)36)32-14-27-22-21(23(26)34)28-24(29-25(22)32)15-4-7-19(37-2)20(12-15)38-3/h4-7,12-14H,8-11H2,1-3H3,(H2,26,34)/f/h26H2

InChI_3D 1S/C25H27N8O5/c1-30-8-10-31(11-9-30)17-6-5-16(13-18(17)33(35)36)32-14-27-22-21(23(26)34)28-24(29-25(22)32)15-4-7-19(37-2)20(12-15)38-3/h4-7,12-14H,8-11H2,1-3H3,(H2,26,34)(H,35,36)

AuxInfo 1/1/N:23,24,25,1,2,3,4,21,22,19,20,5,6,7,8,10,11,12,13,14,15,9,18,17,16,32,26,27,28,31,30,29,33,35,34,36,37,38/E:(8,9)(10,11)(35,36)/F:m/E:m/CRV:33.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;;s2d6;s3;s6d11;s4;s5d13;d9;s9;s8;s15;;;s19;s20;;;;d7s9;s15d17;d16s17;s7s10s16;s11s19s20;s21s22s23;s18;s12;s33;d18;d33;s13s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s32;s32;/rC:-2.6008,-1.5174,0;1.4667,-3.5215,0;1.7715,-4.4739,0;-3.4683,-2.0148,0;-1.7334,-3.0201,0;3.1177,-2.9878,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;2.1348,-2.7774,0;2.7544,-4.6844,0;3.4325,-3.9424,0;-3.4684,-3.02,0;-2.6009,-3.5278,0;;.868,-1.515,0;-.868,-1.5137,0;0,1,0;2.3847,-6.3751,0;4.037,-5.8464,0;2.6911,-7.3324,0;4.3433,-6.8036,0;3.9767,-8.5038,0;-5.2004,-3.0148,0;-3.467,-5.0277,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;3.0592,-5.6368,0;3.6719,-7.5514,0;.866,1.5,0;5.1437,-4.3088,0;5.4513,-5.2603,0;-.866,1.5,0;5.814,-3.5667,0;-4.3359,-3.5174,0;-2.6009,-4.5278,0;-2.6008,-1.0174,0;.9777,-3.4168,0;1.4358,-4.8445,0;-3.901,-1.7642,0;-1.2996,-3.2689,0;3.4517,-2.6158,0;2.9178,-1.0115,0;2.0794,-5.9792,0;1.942,-6.6075,0;4.5324,-5.7785,0;4.0557,-5.3467,0;2.1955,-7.3988,0;2.6695,-7.8319,0;4.6509,-7.1978,0;4.7854,-6.57,0;3.5004,-8.6562,0;4.4529,-8.3514,0;4.129,-8.98,0;-4.9491,-2.5826,0;-5.4517,-3.4471,0;-5.6327,-2.7635,0;-3.717,-4.5947,0;-3.217,-5.4608,0;-3.9,-5.2777,0;1.299,1.25,0;.866,2,0;

Duplicates ChEBI194300_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t0.sdf

Formula	C₂₅H₂₆N₈O₅
MW	518.53
InChIKey	CVCLUTXHDAOEBU-CKFYMFOVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.57
logP	3.3764
PSA	161.29
MR	146.676
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.92913
PM7_Total_Energy_ev	-6381.65106
PM7_Electronic_Energy_ev	-59650.97815
PM7_Dipole_Debye	3.93719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	492.76
PM7_COSMO_Volue_cubic_ang	591.47
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	6.941
PM7_Global_Hardness_ev	3.4705
PM7_Global_Softness_ev	0.28814291888776833
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-0.867625
PM7_Electrophilicity_ev	3.698231126638813
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-9-[4-(4-methylpiperazin-1-yl)-3-nitro-phenyl]purine-6-carboxamide
SMILES	c1cc(c(cc1c2nc(c3c(n2)n(cn3)c4ccc(c(c4)[N+](=O)[O-])N5CCN(CC5)C)C(=O)N)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nc(C(=O)N)c2c(n1)n(cn2)c1ccc(c(c1)[N](=O)O)N1CCN(CC1)C
InChI	1/C25H26N8O5/c1-30-8-10-31(11-9-30)17-6-5-16(13-18(17)33(35)36)32-14-27-22-21(23(26)34)28-24(29-25(22)32)15-4-7-19(37-2)20(12-15)38-3/h4-7,12-14H,8-11H2,1-3H3,(H2,26,34)/f/h26H2
InChI_3D	1S/C25H27N8O5/c1-30-8-10-31(11-9-30)17-6-5-16(13-18(17)33(35)36)32-14-27-22-21(23(26)34)28-24(29-25(22)32)15-4-7-19(37-2)20(12-15)38-3/h4-7,12-14H,8-11H2,1-3H3,(H2,26,34)(H,35,36)
AuxInfo	1/1/N:23,24,25,1,2,3,4,21,22,19,20,5,6,7,8,10,11,12,13,14,15,9,18,17,16,32,26,27,28,31,30,29,33,35,34,36,37,38/E:(8,9)(10,11)(35,36)/F:m/E:m/CRV:33.5/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;;s2d6;s3;s6d11;s4;s5d13;d9;s9;s8;s15;;;s19;s20;;;;d7s9;s15d17;d16s17;s7s10s16;s11s19s20;s21s22s23;s18;s12;s33;d18;d33;s13s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s32;s32;/rC:-2.6008,-1.5174,0;1.4667,-3.5215,0;1.7715,-4.4739,0;-3.4683,-2.0148,0;-1.7334,-3.0201,0;3.1177,-2.9878,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;2.1348,-2.7774,0;2.7544,-4.6844,0;3.4325,-3.9424,0;-3.4684,-3.02,0;-2.6009,-3.5278,0;;.868,-1.515,0;-.868,-1.5137,0;0,1,0;2.3847,-6.3751,0;4.037,-5.8464,0;2.6911,-7.3324,0;4.3433,-6.8036,0;3.9767,-8.5038,0;-5.2004,-3.0148,0;-3.467,-5.0277,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;3.0592,-5.6368,0;3.6719,-7.5514,0;.866,1.5,0;5.1437,-4.3088,0;5.4513,-5.2603,0;-.866,1.5,0;5.814,-3.5667,0;-4.3359,-3.5174,0;-2.6009,-4.5278,0;-2.6008,-1.0174,0;.9777,-3.4168,0;1.4358,-4.8445,0;-3.901,-1.7642,0;-1.2996,-3.2689,0;3.4517,-2.6158,0;2.9178,-1.0115,0;2.0794,-5.9792,0;1.942,-6.6075,0;4.5324,-5.7785,0;4.0557,-5.3467,0;2.1955,-7.3988,0;2.6695,-7.8319,0;4.6509,-7.1978,0;4.7854,-6.57,0;3.5004,-8.6562,0;4.4529,-8.3514,0;4.129,-8.98,0;-4.9491,-2.5826,0;-5.4517,-3.4471,0;-5.6327,-2.7635,0;-3.717,-4.5947,0;-3.217,-5.4608,0;-3.9,-5.2777,0;1.299,1.25,0;.866,2,0;
Duplicates	ChEBI194300_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t0.sdf