CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185003_p7 (2526758)

Formula C₂₉H₃₀N₅O₃

MW 496.59

InChIKey JKSSZSSHEYBEPE-RQPSTMRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 4.7309

PSA 97.9

MR 146.664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.06943

PM7_Total_Energy_ev -5774.45567

PM7_Electronic_Energy_ev -56220.24946

PM7_Dipole_Debye 7.78235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.896

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 495.85

PM7_COSMO_Volue_cubic_ang 606.2

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 10.896

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -7.2365

PM7_Electronigativity_ev 7.2365

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 7.154929942615111

OPENEYE_Name benzyl-[[3-phenyl-7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]methyl]ammonium

SMILES c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH2+]Cc5ccccc5

Canonical_SMILES COc1cc(cc(c1OC)OC)Nc1nc(C[NH2+]Cc2ccccc2)cc2c1[nH]nc2c1ccccc1

InChI 1/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)/p+1/fC29H30N5O3/h30-31,34H/q+1

InChI_3D 1S/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)/p+1

AuxInfo 1/1/N:25,26,27,2,1,5,6,3,4,9,10,7,8,11,12,13,28,29,16,15,18,23,14,19,20,22,17,21,24,34,33,31,30,32,35,36,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(15,16)(24,25)(35,36)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;d7s8;d9s10;s14;d12s13;s12;d13;d19s20;s14s15;s11;d17;;;;s16;s23;d22;d23s24;s17s30;s18s24;s28s29;s19s25;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;s34;/rC:3.6242,3.174,0;-5.2139,2.99,0;4.2954,2.4328,0;2.6454,2.969,0;-4.3508,3.4951,0;-5.2139,1.99,0;3.9848,1.4768,0;2.3347,2.013,0;-3.4788,2.995,0;-4.3419,1.4899,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;-3.4699,1.9899,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-2.6024,1.4924,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-1.735,.995,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;-5.6476,3.2388,0;4.7844,2.5374,0;2.3114,3.3411,0;-4.3529,3.9951,0;-5.6465,1.7394,0;4.3204,1.1062,0;1.8453,1.9105,0;-3.0472,3.2475,0;-4.3419,.9899,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-2.3537,1.9262,0;-2.8512,1.0587,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-1.4862,1.4287,0;-1.9837,.5612,0;

Duplicates CHEMBL5185003_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p7.sdf

Formula	C₂₉H₃₀N₅O₃
MW	496.59
InChIKey	JKSSZSSHEYBEPE-RQPSTMRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	4.7309
PSA	97.9
MR	146.664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.06943
PM7_Total_Energy_ev	-5774.45567
PM7_Electronic_Energy_ev	-56220.24946
PM7_Dipole_Debye	7.78235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.896
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	495.85
PM7_COSMO_Volue_cubic_ang	606.2
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	10.896
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-7.2365
PM7_Electronigativity_ev	7.2365
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	7.154929942615111
OPENEYE_Name	benzyl-[[3-phenyl-7-(3,4,5-trimethoxyanilino)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]methyl]ammonium
SMILES	c1ccc(cc1)c2c3cc(nc(c3[nH]n2)Nc4cc(c(c(c4)OC)OC)OC)C[NH2+]Cc5ccccc5
Canonical_SMILES	COc1cc(cc(c1OC)OC)Nc1nc(C[NH2+]Cc2ccccc2)cc2c1[nH]nc2c1ccccc1
InChI	1/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)/p+1/fC29H30N5O3/h30-31,34H/q+1
InChI_3D	1S/C29H29N5O3/c1-35-24-15-21(16-25(36-2)28(24)37-3)31-29-27-23(26(33-34-27)20-12-8-5-9-13-20)14-22(32-29)18-30-17-19-10-6-4-7-11-19/h4-16,30H,17-18H2,1-3H3,(H,31,32)(H,33,34)/p+1
AuxInfo	1/1/N:25,26,27,2,1,5,6,3,4,9,10,7,8,11,12,13,28,29,16,15,18,23,14,19,20,22,17,21,24,34,33,31,30,32,35,36,37/E:(1,2)(6,7)(8,9)(10,11)(12,13)(15,16)(24,25)(35,36)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;d7s8;d9s10;s14;d12s13;s12;d13;d19s20;s14s15;s11;d17;;;;s16;s23;d22;d23s24;s17s30;s18s24;s28s29;s19s25;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;s34;/rC:3.6242,3.174,0;-5.2139,2.99,0;4.2954,2.4328,0;2.6454,2.969,0;-4.3508,3.4951,0;-5.2139,1.99,0;3.9848,1.4768,0;2.3347,2.013,0;-3.4788,2.995,0;-4.3419,1.4899,0;.868,.5079,0;.0035,-4.0032,0;-.8632,-2.5002,0;1.736,0,0;3.0029,1.262,0;-3.4699,1.9899,0;1.736,-1.0071,0;.0011,-3.0032,0;-.8673,-4.5053,0;-1.734,-3.0023,0;-1.7405,-4.0074,0;2.6938,.311,0;;.868,-1.5037,0;.0023,-6.0033,0;-3.466,-2.9962,0;-2.6074,-5.5069,0;-2.6024,1.4924,0;-.8675,.4975,0;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;-1.735,.995,0;-.865,-5.5053,0;-2.5983,-2.4993,0;-2.6068,-4.5069,0;3.7787,3.6495,0;-5.6476,3.2388,0;4.7844,2.5374,0;2.3114,3.3411,0;-4.3529,3.9951,0;-5.6465,1.7394,0;4.3204,1.1062,0;1.8453,1.9105,0;-3.0472,3.2475,0;-4.3419,.9899,0;.868,1.0079,0;.4367,-4.2529,0;-.8622,-2.0002,0;.2512,-5.5697,0;-.2467,-6.4369,0;.4359,-6.2522,0;-3.7145,-2.5623,0;-3.8999,-3.2447,0;-3.2176,-3.4301,0;-2.1074,-5.5072,0;-3.1074,-5.5067,0;-2.6076,-6.0069,0;-2.3537,1.9262,0;-2.8512,1.0587,0;-1.1162,.0637,0;-.6187,.9312,0;2.8483,-1.7939,0;1.3003,-2.7539,0;-1.4862,1.4287,0;-1.9837,.5612,0;
Duplicates	CHEMBL5185003_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185003_p7.sdf