CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193403 (2535899)

Formula C₂₅H₂₃N₇O₂

MW 453.5

InChIKey ZNEAUZIRLCKZIH-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

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 2.46

logP 5.2895

PSA 137.88

MR 131.57

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.43381

PM7_Total_Energy_ev -5272.81875

PM7_Electronic_Energy_ev -50824.2048

PM7_Dipole_Debye 5.31574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.989

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 410.19

PM7_COSMO_Volue_cubic_ang 530.9

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 7.989

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 3.2449653776978415

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

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CCn3c4c(cn3)c(nc(n4)N)c5ccc(o5)C

Canonical_SMILES Cc1ccc(o1)c1nc(N)nc2c1cnn2CCc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C25H23N7O2/c1-15-6-11-21(34-15)22-18-14-28-32(23(18)31-25(27)30-22)13-12-16-7-9-17(10-8-16)24(33)29-20-5-3-2-4-19(20)26/h2-11,14H,12-13,26H2,1H3,(H,29,33)(H2,27,30,31)/f/h29H,27H2

InChI_3D 1S/C25H23N7O2/c1-15-6-11-21(34-15)22-18-14-28-32(23(18)31-25(27)30-22)13-12-16-7-9-17(10-8-16)24(33)29-20-5-3-2-4-19(20)26/h2-11,14H,12-13,26H2,1H3,(H,29,33)(H2,27,30,31)

AuxInfo 1/1/N:23,1,2,7,8,10,5,6,3,4,9,24,25,11,19,14,13,12,15,16,18,17,20,22,21,30,31,26,32,27,28,29,33,34/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s9;;s11;s3d4;s5d6;d7;d8s15;d12;d9s17;d10;s12;;s13;s19;s14;s24;d11;s17d21;d20s21;s20s25s26;s15;s21;s16s22;d22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s30;s30;s31;s31;s32;/rC:3.9438,-11.1488,0;4.6151,-10.4076,0;2.3951,-6.3864,0;4.0452,-5.8504,0;2.0845,-5.4304,0;3.7346,-4.8943,0;2.965,-10.9437,0;4.3046,-9.4516,0;-.8107,1.5853,0;-.5017,2.5379,0;1.8258,-.1969,0;.868,-.5079,0;3.3739,-6.5915,0;2.7527,-4.6795,0;2.6545,-9.9877,0;3.3226,-9.2368,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;3.6828,-7.5426,0;1.0862,3.3508,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.6757,-9.7826,0;-1.7333,-2.0149,0;3.0137,-8.2857,0;4.661,-7.7506,0;.8111,1.5856,0;4.0983,-11.6244,0;5.1041,-10.5123,0;2.0611,-6.7585,0;4.5341,-5.955,0;1.5952,-5.3279,0;4.0703,-4.5238,0;2.631,-11.3158,0;4.6402,-9.0811,0;-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;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.5198,-9.3075,0;1.3422,-10.1552,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.5246,-8.1818,0;

Duplicates CHEMBL5193403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193403.sdf

Formula	C₂₅H₂₃N₇O₂
MW	453.5
InChIKey	ZNEAUZIRLCKZIH-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
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	2.46
logP	5.2895
PSA	137.88
MR	131.57
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.43381
PM7_Total_Energy_ev	-5272.81875
PM7_Electronic_Energy_ev	-50824.2048
PM7_Dipole_Debye	5.31574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.989
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	410.19
PM7_COSMO_Volue_cubic_ang	530.9
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	7.989
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	3.2449653776978415
OPENEYE_Name	4-[2-[6-amino-4-(5-methyl-2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-~{N}-(2-aminophenyl)benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CCn3c4c(cn3)c(nc(n4)N)c5ccc(o5)C
Canonical_SMILES	Cc1ccc(o1)c1nc(N)nc2c1cnn2CCc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C25H23N7O2/c1-15-6-11-21(34-15)22-18-14-28-32(23(18)31-25(27)30-22)13-12-16-7-9-17(10-8-16)24(33)29-20-5-3-2-4-19(20)26/h2-11,14H,12-13,26H2,1H3,(H,29,33)(H2,27,30,31)/f/h29H,27H2
InChI_3D	1S/C25H23N7O2/c1-15-6-11-21(34-15)22-18-14-28-32(23(18)31-25(27)30-22)13-12-16-7-9-17(10-8-16)24(33)29-20-5-3-2-4-19(20)26/h2-11,14H,12-13,26H2,1H3,(H,29,33)(H2,27,30,31)
AuxInfo	1/1/N:23,1,2,7,8,10,5,6,3,4,9,24,25,11,19,14,13,12,15,16,18,17,20,22,21,30,31,26,32,27,28,29,33,34/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s9;;s11;s3d4;s5d6;d7;d8s15;d12;d9s17;d10;s12;;s13;s19;s14;s24;d11;s17d21;d20s21;s20s25s26;s15;s21;s16s22;d22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;s30;s30;s31;s31;s32;/rC:3.9438,-11.1488,0;4.6151,-10.4076,0;2.3951,-6.3864,0;4.0452,-5.8504,0;2.0845,-5.4304,0;3.7346,-4.8943,0;2.965,-10.9437,0;4.3046,-9.4516,0;-.8107,1.5853,0;-.5017,2.5379,0;1.8258,-.1969,0;.868,-.5079,0;3.3739,-6.5915,0;2.7527,-4.6795,0;2.6545,-9.9877,0;3.3226,-9.2368,0;;0,1,0;.4999,2.5407,0;.868,-1.515,0;-.868,-1.5137,0;3.6828,-7.5426,0;1.0862,3.3508,0;2.4437,-3.7284,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.6757,-9.7826,0;-1.7333,-2.0149,0;3.0137,-8.2857,0;4.661,-7.7506,0;.8111,1.5856,0;4.0983,-11.6244,0;5.1041,-10.5123,0;2.0611,-6.7585,0;4.5341,-5.955,0;1.5952,-5.3279,0;4.0703,-4.5238,0;2.631,-11.3158,0;4.6402,-9.0811,0;-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;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.5198,-9.3075,0;1.3422,-10.1552,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.5246,-8.1818,0;
Duplicates	CHEMBL5193403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193403.sdf