CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197514 (2540389)

Formula C₂₈H₃₄N₆O₃

MW 502.62

InChIKey WGFFIKTUXPKKAT-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 76

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 1

XLogP3 0

XLogP 3.72

logP 4.3746

PSA 125.85

MR 145.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.69742

PM7_Total_Energy_ev -5900.45526

PM7_Electronic_Energy_ev -58049.58284

PM7_Dipole_Debye 5.50273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 505.48

PM7_COSMO_Volue_cubic_ang 617.82

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 3.4850744456536527

OPENEYE_Name 2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxo-isoindolin-5-yl]-~{N}-(4-hydroxy-4-methyl-cyclohexyl)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)NC6CCC(CC6)(C)O

Canonical_SMILES C[C@H](N1Cc2c(C1=O)c(C)cc(c2)c1ccn2c(n1)c(C(=O)N[C@@H]1CC[C@](CC1)(C)O)c(n2)N)C1CC1

InChI 1/C28H34N6O3/c1-15-12-18(13-19-14-33(27(36)22(15)19)16(2)17-4-5-17)21-8-11-34-25(31-21)23(24(29)32-34)26(35)30-20-6-9-28(3,37)10-7-20/h8,11-13,16-17,20,37H,4-7,9-10,14H2,1-3H3,(H2,29,32)(H,30,35)/f/h30H,29H2

InChI_3D 1S/C28H34N6O3/c1-15-12-18(13-19-14-33(27(36)22(15)19)16(2)17-4-5-17)21-8-11-34-25(31-21)23(24(29)32-34)26(35)30-20-6-9-28(3,37)10-7-20/h8,11-13,16-17,20,37H,4-7,9-10,14H2,1-3H3,(H2,29,32)(H,30,35)/t16-,20-,28+/m0/s1

AuxInfo 1/1/N:25,27,26,16,17,18,19,10,20,21,11,2,1,15,7,28,22,3,6,23,12,4,5,8,9,14,13,24,33,34,30,29,32,31,36,35,37/E:(4,5)(6,7)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s18;s19;s16s17;s18s19;s20s21;s7;s24;;s22s27;d8;s9d12;s9s11s29;s13s15s28;s8;s14s23;d13;d14;s24;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s33;s33;s34;s37;/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;1.2378,6.7599,0;1.4835,5.0424,0;2.2329,6.9022,0;2.4785,5.1847,0;4.2857,2.2523,0;.8682,5.8307,0;2.8583,6.1153,0;.8674,-1.4979,0;4.0236,7.421,0;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;-.3009,4.5285,0;3.0028,-1.2637,0;-1.5898,5.6856,0;4.3428,5.1887,0;.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;.7483,6.8617,0;1.2536,7.2596,0;1.6387,4.5671,0;1.0421,4.8074,0;2.0763,7.3771,0;2.6729,7.1397,0;2.9675,5.08,0;2.4613,4.685,0;3.7934,2.3394,0;.4432,6.0942,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;3.6505,7.7539,0;4.3966,7.088,0;4.3565,7.794,0;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;-.1457,4.0532,0;4.7842,5.4236,0;

Duplicates CHEMBL5197514;CHEMBL5201323

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197514.sdf

Formula	C₂₈H₃₄N₆O₃
MW	502.62
InChIKey	WGFFIKTUXPKKAT-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	76
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	1
XLogP3	0
XLogP	3.72
logP	4.3746
PSA	125.85
MR	145.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.69742
PM7_Total_Energy_ev	-5900.45526
PM7_Electronic_Energy_ev	-58049.58284
PM7_Dipole_Debye	5.50273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	505.48
PM7_COSMO_Volue_cubic_ang	617.82
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	3.4850744456536527
OPENEYE_Name	2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxo-isoindolin-5-yl]-~{N}-(4-hydroxy-4-methyl-cyclohexyl)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)NC6CCC(CC6)(C)O
Canonical_SMILES	C[C@H](N1Cc2c(C1=O)c(C)cc(c2)c1ccn2c(n1)c(C(=O)N[C@@H]1CC[C@](CC1)(C)O)c(n2)N)C1CC1
InChI	1/C28H34N6O3/c1-15-12-18(13-19-14-33(27(36)22(15)19)16(2)17-4-5-17)21-8-11-34-25(31-21)23(24(29)32-34)26(35)30-20-6-9-28(3,37)10-7-20/h8,11-13,16-17,20,37H,4-7,9-10,14H2,1-3H3,(H2,29,32)(H,30,35)/f/h30H,29H2
InChI_3D	1S/C28H34N6O3/c1-15-12-18(13-19-14-33(27(36)22(15)19)16(2)17-4-5-17)21-8-11-34-25(31-21)23(24(29)32-34)26(35)30-20-6-9-28(3,37)10-7-20/h8,11-13,16-17,20,37H,4-7,9-10,14H2,1-3H3,(H2,29,32)(H,30,35)/t16-,20-,28+/m0/s1
AuxInfo	1/1/N:25,27,26,16,17,18,19,10,20,21,11,2,1,15,7,28,22,3,6,23,12,4,5,8,9,14,13,24,33,34,30,29,32,31,36,35,37/E:(4,5)(6,7)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s18;s19;s16s17;s18s19;s20s21;s7;s24;;s22s27;d8;s9d12;s9s11s29;s13s15s28;s8;s14s23;d13;d14;s24;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s33;s33;s34;s37;/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;1.2378,6.7599,0;1.4835,5.0424,0;2.2329,6.9022,0;2.4785,5.1847,0;4.2857,2.2523,0;.8682,5.8307,0;2.8583,6.1153,0;.8674,-1.4979,0;4.0236,7.421,0;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;-.3009,4.5285,0;3.0028,-1.2637,0;-1.5898,5.6856,0;4.3428,5.1887,0;.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;.7483,6.8617,0;1.2536,7.2596,0;1.6387,4.5671,0;1.0421,4.8074,0;2.0763,7.3771,0;2.6729,7.1397,0;2.9675,5.08,0;2.4613,4.685,0;3.7934,2.3394,0;.4432,6.0942,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;3.6505,7.7539,0;4.3966,7.088,0;4.3565,7.794,0;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;-.1457,4.0532,0;4.7842,5.4236,0;
Duplicates	CHEMBL5197514;CHEMBL5201323
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197514.sdf