CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194300_p0_t1 (107570)

Formula C₂₅H₂₇N₈O₅

MW 519.54

InChIKey CVCLUTXHDAOEBU-IHCZKCPGNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.18

logP 3.6992

PSA 158.65

MR 149.22

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.09642

PM7_Total_Energy_ev -6388.61303

PM7_Electronic_Energy_ev -59982.11016

PM7_Dipole_Debye 32.1626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.203

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 499.04

PM7_COSMO_Volue_cubic_ang 592.78

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 10.203

PM7_Energy_Gap_ev 6.175

PM7_Global_Hardness_ev 3.0875

PM7_Global_Softness_ev 0.32388663967611336

PM7_Chemical_Potential_ev -7.1155

PM7_Electronigativity_ev 7.1155

PM7_Back_Donation_Energy_ev -0.771875

PM7_Electrophilicity_ev 8.199245384615384

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

SMILES c1cc(c(cc1c2nc(c3c(n2)n(cn3)c4ccc(c(c4)N(=O)=O)N5CC[NH+](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)N1CC[NH+](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)/p+1/fC25H27N8O5/h30H,26H2/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:23,24,25,1,2,3,4,21,22,19,20,5,6,7,8,10,11,12,13,14,15,9,18,17,16,31,26,27,28,33,30,29,32,34,35,36,37,38/E:(8,9)(10,11)(35,36)/F:m/E:m/CRV:33.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;;s2d6;s3;s6d11;s4;s5d13;d9;s9;s8;s15;;;s19;s20;;;;d7s9;s15d17;d16s17;s7s10s16;s11s19s20;s18;s12;s21s22s23;d18;d32;d32;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;s31;s31;s33;/rC:-2.6008,-1.5174,0;3.1126,-2.9868,0;3.4258,-3.9365,0;-3.4683,-2.0148,0;-1.7334,-3.0201,0;1.4632,-3.5253,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;2.1348,-2.7774,0;2.7542,-4.6845,0;1.7695,-4.4827,0;-3.4684,-3.02,0;-2.6009,-3.5278,0;;.868,-1.515,0;-.868,-1.5137,0;0,1,0;2.6343,-7.0906,0;4.2818,-6.5474,0;2.949,-8.0452,0;4.5966,-7.5019,0;3.2801,-9.8797,0;-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;3.3022,-6.3464,0;.866,1.5,0;1.1014,-5.2267,0;3.9317,-8.2555,0;-.866,1.5,0;1.4118,-6.1774,0;.123,-5.0202,0;-4.3359,-3.5174,0;-2.6009,-4.5278,0;-2.6008,-1.0174,0;3.4467,-2.6147,0;3.9151,-4.0391,0;-3.901,-1.7642,0;-1.2996,-3.2689,0;.9743,-3.4206,0;2.9178,-1.0115,0;2.3254,-6.6974,0;2.1936,-7.3269,0;4.7766,-6.4752,0;4.2962,-6.0476,0;2.4541,-8.116,0;2.9318,-8.5449,0;4.9076,-7.8934,0;5.0365,-7.2644,0;2.816,-9.6935,0;3.7441,-10.0659,0;3.0939,-10.3437,0;-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;4.3574,-8.5178,0;

Duplicates ChEBI194300_p0_t1;ChEBI194300_p7_t0;ChEBI194300_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t1.sdf

Formula	C₂₅H₂₇N₈O₅
MW	519.54
InChIKey	CVCLUTXHDAOEBU-IHCZKCPGNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.18
logP	3.6992
PSA	158.65
MR	149.22
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.09642
PM7_Total_Energy_ev	-6388.61303
PM7_Electronic_Energy_ev	-59982.11016
PM7_Dipole_Debye	32.1626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.203
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	499.04
PM7_COSMO_Volue_cubic_ang	592.78
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	10.203
PM7_Energy_Gap_ev	6.175
PM7_Global_Hardness_ev	3.0875
PM7_Global_Softness_ev	0.32388663967611336
PM7_Chemical_Potential_ev	-7.1155
PM7_Electronigativity_ev	7.1155
PM7_Back_Donation_Energy_ev	-0.771875
PM7_Electrophilicity_ev	8.199245384615384
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-9-[4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-phenyl]purine-6-carboxamide
SMILES	c1cc(c(cc1c2nc(c3c(n2)n(cn3)c4ccc(c(c4)N(=O)=O)N5CC[NH+](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)N1CC[NH+](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)/p+1/fC25H27N8O5/h30H,26H2/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:23,24,25,1,2,3,4,21,22,19,20,5,6,7,8,10,11,12,13,14,15,9,18,17,16,31,26,27,28,33,30,29,32,34,35,36,37,38/E:(8,9)(10,11)(35,36)/F:m/E:m/CRV:33.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;;s2d6;s3;s6d11;s4;s5d13;d9;s9;s8;s15;;;s19;s20;;;;d7s9;s15d17;d16s17;s7s10s16;s11s19s20;s18;s12;s21s22s23;d18;d32;d32;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;s31;s31;s33;/rC:-2.6008,-1.5174,0;3.1126,-2.9868,0;3.4258,-3.9365,0;-3.4683,-2.0148,0;-1.7334,-3.0201,0;1.4632,-3.5253,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;2.1348,-2.7774,0;2.7542,-4.6845,0;1.7695,-4.4827,0;-3.4684,-3.02,0;-2.6009,-3.5278,0;;.868,-1.515,0;-.868,-1.5137,0;0,1,0;2.6343,-7.0906,0;4.2818,-6.5474,0;2.949,-8.0452,0;4.5966,-7.5019,0;3.2801,-9.8797,0;-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;3.3022,-6.3464,0;.866,1.5,0;1.1014,-5.2267,0;3.9317,-8.2555,0;-.866,1.5,0;1.4118,-6.1774,0;.123,-5.0202,0;-4.3359,-3.5174,0;-2.6009,-4.5278,0;-2.6008,-1.0174,0;3.4467,-2.6147,0;3.9151,-4.0391,0;-3.901,-1.7642,0;-1.2996,-3.2689,0;.9743,-3.4206,0;2.9178,-1.0115,0;2.3254,-6.6974,0;2.1936,-7.3269,0;4.7766,-6.4752,0;4.2962,-6.0476,0;2.4541,-8.116,0;2.9318,-8.5449,0;4.9076,-7.8934,0;5.0365,-7.2644,0;2.816,-9.6935,0;3.7441,-10.0659,0;3.0939,-10.3437,0;-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;4.3574,-8.5178,0;
Duplicates	ChEBI194300_p0_t1;ChEBI194300_p7_t0;ChEBI194300_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194300_p0_t1.sdf