CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190722 (2532975)

Formula C₂₆H₂₅N₇O₃

MW 483.53

InChIKey ZNVPCIUEQCSSIG-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 5.5159

PSA 147.11

MR 137.903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.19892

PM7_Total_Energy_ev -5717.78837

PM7_Electronic_Energy_ev -58182.30495

PM7_Dipole_Debye 4.63081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.077

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 408.04

PM7_COSMO_Volue_cubic_ang 566.16

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.077

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 3.2029126541397535

OPENEYE_Name 4-[3-[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]propoxy]-~{N}-(2-aminophenyl)benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)OCCCn3c4c(cn3)c(nc(n4)N)c5ccc(o5)C

Canonical_SMILES Cc1ccc(o1)c1nc(N)nc2c1cnn2CCCOc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C26H25N7O3/c1-16-7-12-22(36-16)23-19-15-29-33(24(19)32-26(28)31-23)13-4-14-35-18-10-8-17(9-11-18)25(34)30-21-6-3-2-5-20(21)27/h2-3,5-12,15H,4,13-14,27H2,1H3,(H,30,34)(H2,28,31,32)/f/h30H,28H2

InChI_3D 1S/C26H25N7O3/c1-16-7-12-22(36-16)23-19-15-29-33(24(19)32-26(28)31-23)13-4-14-35-18-10-8-17(9-11-18)25(34)30-21-6-3-2-5-20(21)27/h2-3,5-12,15H,4,13-14,27H2,1H3,(H,30,34)(H2,28,31,32)

AuxInfo 1/1/N:23,1,2,24,5,6,10,3,4,7,8,9,25,26,11,19,13,16,12,14,15,18,17,20,22,21,31,32,27,33,28,29,30,34,36,35/E:(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s9;;s11;s3d4;d5;d6s14;s7d8;d12;d9s17;d10;s12;;s13;s19;;s24;s24;d11;s17d21;d20s21;s20s25s27;s14;s21;s15s22;d22;s18s19;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;s33;/rC:-2.6145,-10.6399,0;-1.637,-10.8507,0;.7355,-6.9175,0;2.0248,-8.0785,0;-2.9263,-9.6897,0;-.9643,-10.1037,0;1.4081,-6.1705,0;2.6974,-7.3315,0;-.8107,1.5853,0;-.5017,2.5379,0;1.8258,-.1969,0;.868,-.5079,0;1.0472,-7.8677,0;-2.2536,-8.9427,0;-1.2692,-9.1459,0;2.3925,-6.3737,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;.3781,-8.6108,0;1.0862,3.3508,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-2.5654,-7.9925,0;-1.7333,-2.0149,0;-.6001,-8.4028,0;.687,-9.5618,0;.8111,1.5856,0;3.0617,-5.6306,0;-2.9491,-11.0114,0;-1.4832,-11.3264,0;.2463,-6.8142,0;2.1786,-8.5542,0;-3.4155,-9.5864,0;-.4756,-10.2091,0;1.2522,-5.6954,0;3.1862,-7.4369,0;-1.286,1.43,0;-.7962,2.9419,0;1.9803,.2786,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2283,-4.525,0;2.2772,-4.834,0;-2.2319,-7.62,0;-3.0548,-7.89,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-.7546,-7.9273,0;

Duplicates CHEMBL5190722

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190722.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190722.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190722.sdf

Formula	C₂₆H₂₅N₇O₃
MW	483.53
InChIKey	ZNVPCIUEQCSSIG-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	5.5159
PSA	147.11
MR	137.903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.19892
PM7_Total_Energy_ev	-5717.78837
PM7_Electronic_Energy_ev	-58182.30495
PM7_Dipole_Debye	4.63081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.077
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	408.04
PM7_COSMO_Volue_cubic_ang	566.16
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.077
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	3.2029126541397535
OPENEYE_Name	4-[3-[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]propoxy]-~{N}-(2-aminophenyl)benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)OCCCn3c4c(cn3)c(nc(n4)N)c5ccc(o5)C
Canonical_SMILES	Cc1ccc(o1)c1nc(N)nc2c1cnn2CCCOc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C26H25N7O3/c1-16-7-12-22(36-16)23-19-15-29-33(24(19)32-26(28)31-23)13-4-14-35-18-10-8-17(9-11-18)25(34)30-21-6-3-2-5-20(21)27/h2-3,5-12,15H,4,13-14,27H2,1H3,(H,30,34)(H2,28,31,32)/f/h30H,28H2
InChI_3D	1S/C26H25N7O3/c1-16-7-12-22(36-16)23-19-15-29-33(24(19)32-26(28)31-23)13-4-14-35-18-10-8-17(9-11-18)25(34)30-21-6-3-2-5-20(21)27/h2-3,5-12,15H,4,13-14,27H2,1H3,(H,30,34)(H2,28,31,32)
AuxInfo	1/1/N:23,1,2,24,5,6,10,3,4,7,8,9,25,26,11,19,13,16,12,14,15,18,17,20,22,21,31,32,27,33,28,29,30,34,36,35/E:(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s9;;s11;s3d4;d5;d6s14;s7d8;d12;d9s17;d10;s12;;s13;s19;;s24;s24;d11;s17d21;d20s21;s20s25s27;s14;s21;s15s22;d22;s18s19;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s32;s33;/rC:-2.6145,-10.6399,0;-1.637,-10.8507,0;.7355,-6.9175,0;2.0248,-8.0785,0;-2.9263,-9.6897,0;-.9643,-10.1037,0;1.4081,-6.1705,0;2.6974,-7.3315,0;-.8107,1.5853,0;-.5017,2.5379,0;1.8258,-.1969,0;.868,-.5079,0;1.0472,-7.8677,0;-2.2536,-8.9427,0;-1.2692,-9.1459,0;2.3925,-6.3737,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;.3781,-8.6108,0;1.0862,3.3508,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.7527,-4.6795,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-2.5654,-7.9925,0;-1.7333,-2.0149,0;-.6001,-8.4028,0;.687,-9.5618,0;.8111,1.5856,0;3.0617,-5.6306,0;-2.9491,-11.0114,0;-1.4832,-11.3264,0;.2463,-6.8142,0;2.1786,-8.5542,0;-3.4155,-9.5864,0;-.4756,-10.2091,0;1.2522,-5.6954,0;3.1862,-7.4369,0;-1.286,1.43,0;-.7962,2.9419,0;1.9803,.2786,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;2.9193,-3.574,0;1.9682,-3.8829,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.2283,-4.525,0;2.2772,-4.834,0;-2.2319,-7.62,0;-3.0548,-7.89,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;-.7546,-7.9273,0;
Duplicates	CHEMBL5190722
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190722.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190722.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190722.sdf