CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194232 (2536825)

Formula C₂₆H₂₃N₇O₂

MW 465.51

InChIKey HVVQUQVIRJTUQZ-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 5.4947

PSA 137.88

MR 136.474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.82042

PM7_Total_Energy_ev -5395.09399

PM7_Electronic_Energy_ev -51475.2511

PM7_Dipole_Debye 4.481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.196

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 439.2

PM7_COSMO_Volue_cubic_ang 541.32

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 8.196

PM7_Energy_Gap_ev 6.922

PM7_Global_Hardness_ev 3.461

PM7_Global_Softness_ev 0.2889338341519792

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -0.86525

PM7_Electrophilicity_ev 3.238980785900029

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

SMILES c1ccc(c(c1)N)NC(=O)C=Cc2cccc(c2)Cn3c4c(cn3)c(nc(n4)N)c5ccc(o5)C

Canonical_SMILES O=C(Nc1ccccc1N)/C=C/c1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C

InChI 1/C26H23N7O2/c1-16-9-11-22(35-16)24-19-14-29-33(25(19)32-26(28)31-24)15-18-6-4-5-17(13-18)10-12-23(34)30-21-8-3-2-7-20(21)27/h2-14H,15,27H2,1H3,(H,30,34)(H2,28,31,32)/f/h30H,28H2

InChI_3D 1S/C26H23N7O2/c1-16-9-11-22(35-16)24-19-14-29-33(25(19)32-26(28)31-24)15-18-6-4-5-17(13-18)10-12-23(34)30-21-8-3-2-7-20(21)27/h2-14H,15,27H2,1H3,(H,30,34)(H2,28,31,32)/b12-10+

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,9,22,8,23,10,11,26,19,13,14,12,15,16,18,24,17,20,21,31,32,27,33,28,29,30,34,35/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s8;;;s11;s4d10;d5s10;d6;d7s15;d12;d8s17;d9;s12;;s13;w22;s23;s19;s14;d11;s17d21;d20s21;s20s26s27;s15;s21;s16s24;d24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s25;s26;s26;s31;s31;s32;s32;s33;/rC:9.9761,-4.4641,0;9.308,-5.2082,0;2.0861,-5.4354,0;3.0649,-5.6405,0;1.7756,-4.4793,0;9.6712,-3.5116,0;8.325,-4.9977,0;-.8107,1.5853,0;-.5017,2.5379,0;3.4257,-3.9433,0;1.8258,-.1969,0;.868,-.5079,0;3.7362,-4.8993,0;2.4437,-3.7284,0;8.6883,-3.3012,0;8.0102,-4.0431,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;4.7141,-5.1087,0;5.3843,-4.3665,0;6.3622,-4.5759,0;1.0862,3.3508,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;8.3835,-2.3487,0;-1.7333,-2.0149,0;7.0324,-3.8338,0;6.6697,-5.5274,0;.8111,1.5856,0;10.465,-4.5688,0;9.4625,-5.6837,0;1.7521,-5.8074,0;3.2194,-6.116,0;1.2862,-4.3768,0;10.0069,-3.1411,0;7.991,-5.3698,0;-1.286,1.43,0;-.7962,2.9419,0;3.7613,-3.5727,0;1.9803,.2786,0;4.8679,-5.5844,0;5.2305,-3.8908,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;7.8949,-2.2426,0;8.7197,-1.9787,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;6.8786,-3.358,0;

Duplicates CHEMBL5194232

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194232.sdf

Formula	C₂₆H₂₃N₇O₂
MW	465.51
InChIKey	HVVQUQVIRJTUQZ-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	5.4947
PSA	137.88
MR	136.474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.82042
PM7_Total_Energy_ev	-5395.09399
PM7_Electronic_Energy_ev	-51475.2511
PM7_Dipole_Debye	4.481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.196
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	439.2
PM7_COSMO_Volue_cubic_ang	541.32
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	8.196
PM7_Energy_Gap_ev	6.922
PM7_Global_Hardness_ev	3.461
PM7_Global_Softness_ev	0.2889338341519792
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-0.86525
PM7_Electrophilicity_ev	3.238980785900029
OPENEYE_Name	(~{E})-3-[3-[[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-~{N}-(2-aminophenyl)prop-2-enamide
SMILES	c1ccc(c(c1)N)NC(=O)C=Cc2cccc(c2)Cn3c4c(cn3)c(nc(n4)N)c5ccc(o5)C
Canonical_SMILES	O=C(Nc1ccccc1N)/C=C/c1cccc(c1)Cn1ncc2c1nc(N)nc2c1ccc(o1)C
InChI	1/C26H23N7O2/c1-16-9-11-22(35-16)24-19-14-29-33(25(19)32-26(28)31-24)15-18-6-4-5-17(13-18)10-12-23(34)30-21-8-3-2-7-20(21)27/h2-14H,15,27H2,1H3,(H,30,34)(H2,28,31,32)/f/h30H,28H2
InChI_3D	1S/C26H23N7O2/c1-16-9-11-22(35-16)24-19-14-29-33(25(19)32-26(28)31-24)15-18-6-4-5-17(13-18)10-12-23(34)30-21-8-3-2-7-20(21)27/h2-14H,15,27H2,1H3,(H,30,34)(H2,28,31,32)/b12-10+
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,9,22,8,23,10,11,26,19,13,14,12,15,16,18,24,17,20,21,31,32,27,33,28,29,30,34,35/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s8;;;s11;s4d10;d5s10;d6;d7s15;d12;d8s17;d9;s12;;s13;w22;s23;s19;s14;d11;s17d21;d20s21;s20s26s27;s15;s21;s16s24;d24;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s25;s25;s25;s26;s26;s31;s31;s32;s32;s33;/rC:9.9761,-4.4641,0;9.308,-5.2082,0;2.0861,-5.4354,0;3.0649,-5.6405,0;1.7756,-4.4793,0;9.6712,-3.5116,0;8.325,-4.9977,0;-.8107,1.5853,0;-.5017,2.5379,0;3.4257,-3.9433,0;1.8258,-.1969,0;.868,-.5079,0;3.7362,-4.8993,0;2.4437,-3.7284,0;8.6883,-3.3012,0;8.0102,-4.0431,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;4.7141,-5.1087,0;5.3843,-4.3665,0;6.3622,-4.5759,0;1.0862,3.3508,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;8.3835,-2.3487,0;-1.7333,-2.0149,0;7.0324,-3.8338,0;6.6697,-5.5274,0;.8111,1.5856,0;10.465,-4.5688,0;9.4625,-5.6837,0;1.7521,-5.8074,0;3.2194,-6.116,0;1.2862,-4.3768,0;10.0069,-3.1411,0;7.991,-5.3698,0;-1.286,1.43,0;-.7962,2.9419,0;3.7613,-3.5727,0;1.9803,.2786,0;4.8679,-5.5844,0;5.2305,-3.8908,0;.6812,3.644,0;1.3794,3.7558,0;1.4913,3.0576,0;1.6592,-2.9319,0;2.6103,-2.6229,0;7.8949,-2.2426,0;8.7197,-1.9787,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;6.8786,-3.358,0;
Duplicates	CHEMBL5194232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194232.sdf