CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190157 (2532329)

Formula C₂₅H₂₈N₆O₃

MW 460.53

InChIKey DKTOKFSQYVFDRK-AEPMWGQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.2043

PSA 125.85

MR 131.23

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.7063

PM7_Total_Energy_ev -5449.42903

PM7_Electronic_Energy_ev -49962.20375

PM7_Dipole_Debye 8.49873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.513

PM7_COSMO_Area_square_ang 461.81

PM7_COSMO_Volue_cubic_ang 556.91

PM7_Electron_Affinity_ev 1.513

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 3.664236143187067

OPENEYE_Name 2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxo-isoindolin-5-yl]-~{N}-(3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILES c1c(cc(c2c1CN(C2=O)C(C3CC3)C)C)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O

Canonical_SMILES O[C@@H]1C[C@H](C1)NC(=O)c1c(N)nn2c1nc(cc2)c1cc(C)c2c(c1)CN(C2=O)[C@H](C1CC1)C

InChI 1/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/f/h27H,26H2

InChI_3D 1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1

AuxInfo 1/1/N:23,24,16,17,10,11,2,1,18,19,15,7,25,20,3,6,21,22,12,4,5,8,9,14,13,30,31,27,26,29,28,34,33,32/E:(3,4)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s16s17;s18s19;s18s19;s7;;s20s24;d8;s9d12;s9s11s26;s13s15s25;s8;s14s21;d13;d14;s22;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s30;s30;s31;s34;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;.2474,7.7319,0;.3234,6.3197,0;4.2857,2.2523,0;-.4207,6.9878,0;.9915,7.0639,0;.8674,-1.4979,0;4.2859,-.4977,0;4.2858,.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;1.6595,7.808,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-.1247,8.0659,0;.5814,8.104,0;.6955,5.9857,0;-.0106,5.9477,0;3.7934,2.3394,0;-.7928,7.3218,0;1.3635,6.7298,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;2.1487,7.7047,0;

Duplicates CHEMBL5190157

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190157.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190157.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190157.sdf

Formula	C₂₅H₂₈N₆O₃
MW	460.53
InChIKey	DKTOKFSQYVFDRK-AEPMWGQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.2043
PSA	125.85
MR	131.23
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.7063
PM7_Total_Energy_ev	-5449.42903
PM7_Electronic_Energy_ev	-49962.20375
PM7_Dipole_Debye	8.49873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.513
PM7_COSMO_Area_square_ang	461.81
PM7_COSMO_Volue_cubic_ang	556.91
PM7_Electron_Affinity_ev	1.513
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	3.664236143187067
OPENEYE_Name	2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxo-isoindolin-5-yl]-~{N}-(3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C)C)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O
Canonical_SMILES	O[C@@H]1C[C@H](C1)NC(=O)c1c(N)nn2c1nc(cc2)c1cc(C)c2c(c1)CN(C2=O)[C@H](C1CC1)C
InChI	1/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/f/h27H,26H2
InChI_3D	1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
AuxInfo	1/1/N:23,24,16,17,10,11,2,1,18,19,15,7,25,20,3,6,21,22,12,4,5,8,9,14,13,30,31,27,26,29,28,34,33,32/E:(3,4)(9,10)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s16s17;s18s19;s18s19;s7;;s20s24;d8;s9d12;s9s11s26;s13s15s25;s8;s14s21;d13;d14;s22;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s30;s30;s31;s34;/rC:.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;-1.9474,3.9909,0;1.736,1.0058,0;.868,-.4979,0;-2.9492,4.0946,0;-1.7366,3.006,0;-1.7378,.9991,0;-2.6124,1.4955,0;-.8675,1.5033,0;2.6938,-.3126,0;-1.2794,4.735,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;.2474,7.7319,0;.3234,6.3197,0;4.2857,2.2523,0;-.4207,6.9878,0;.9915,7.0639,0;.8674,-1.4979,0;4.2859,-.4977,0;4.2858,.5023,0;-3.3573,3.174,0;-.8718,2.5039,0;-2.608,2.5012,0;3.2858,.5022,0;-3.4506,4.9599,0;-1.5898,5.6856,0;3.0028,-1.2637,0;-.3009,4.5285,0;1.6595,7.808,0;.868,2.0137,0;-.4327,-.2506,0;-1.7356,.4991,0;-3.045,1.2449,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-.1247,8.0659,0;.5814,8.104,0;.6955,5.9857,0;-.0106,5.9477,0;3.7934,2.3394,0;-.7928,7.3218,0;1.3635,6.7298,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;2.1487,7.7047,0;
Duplicates	CHEMBL5190157
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190157.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190157.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190157.sdf