CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186057 (2527880)

Formula C₂₇H₃₂N₆O₃

MW 488.59

InChIKey NBADQPVOAILYHQ-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 73

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 3.34

logP 3.9845

PSA 125.85

MR 140.844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.88989

PM7_Total_Energy_ev -5750.36877

PM7_Electronic_Energy_ev -54828.67966

PM7_Dipole_Debye 7.43595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 493.82

PM7_COSMO_Volue_cubic_ang 591.26

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 3.6033904402772117

OPENEYE_Name 2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxo-isoindolin-5-yl]-~{N}-(4-hydroxycyclohexyl)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)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)NC(=O)c1c(N)nn2c1nc(cc2)c1cc(C)c2c(c1)CN(C2=O)[C@H](C1CC1)C

InChI 1/C27H32N6O3/c1-14-11-17(12-18-13-32(27(36)22(14)18)15(2)16-3-4-16)21-9-10-33-25(30-21)23(24(28)31-33)26(35)29-19-5-7-20(34)8-6-19/h9-12,15-16,19-20,34H,3-8,13H2,1-2H3,(H2,28,31)(H,29,35)/f/h29H,28H2

InChI_3D 1S/C27H32N6O3/c1-14-11-17(12-18-13-32(27(36)22(14)18)15(2)16-3-4-16)21-9-10-33-25(30-21)23(24(28)31-33)26(35)29-19-5-7-20(34)8-6-19/h9-12,15-16,19-20,34H,3-8,13H2,1-2H3,(H2,28,31)(H,29,35)/t15-,19-,20-/m0/s1

AuxInfo 1/1/N:25,26,16,17,18,19,20,21,10,11,2,1,15,7,27,22,3,6,23,24,12,4,5,8,9,14,13,32,33,29,28,31,30,36,35,34/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s18;s19;s16s17;s18s19;s20s21;s7;;s22s26;d8;s9d12;s9s11s28;s13s15s27;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;s24;s25;s25;s25;s26;s26;s26;s27;s32;s32;s33;s36;/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;.4634,7.4551,0;-1.2706,7.5148,0;.498,8.4597,0;-1.236,8.5194,0;4.2857,2.2523,0;-.4207,6.9878,0;-.3515,8.997,0;.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;.8214,10.2958,0;.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;.6172,6.9794,0;.9586,7.5245,0;-1.7598,7.6181,0;-1.4567,7.0508,0;.9869,8.3551,0;.6869,8.9227,0;-1.3926,8.9943,0;-1.7309,8.4486,0;3.7934,2.3394,0;-.113,6.5936,0;-.6603,9.3902,0;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;.6676,10.7715,0;

Duplicates CHEMBL5186057

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186057.sdf

Formula	C₂₇H₃₂N₆O₃
MW	488.59
InChIKey	NBADQPVOAILYHQ-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	73
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	3.34
logP	3.9845
PSA	125.85
MR	140.844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.88989
PM7_Total_Energy_ev	-5750.36877
PM7_Electronic_Energy_ev	-54828.67966
PM7_Dipole_Debye	7.43595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	493.82
PM7_COSMO_Volue_cubic_ang	591.26
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	3.6033904402772117
OPENEYE_Name	2-amino-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxo-isoindolin-5-yl]-~{N}-(4-hydroxycyclohexyl)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)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)NC(=O)c1c(N)nn2c1nc(cc2)c1cc(C)c2c(c1)CN(C2=O)[C@H](C1CC1)C
InChI	1/C27H32N6O3/c1-14-11-17(12-18-13-32(27(36)22(14)18)15(2)16-3-4-16)21-9-10-33-25(30-21)23(24(28)31-33)26(35)29-19-5-7-20(34)8-6-19/h9-12,15-16,19-20,34H,3-8,13H2,1-2H3,(H2,28,31)(H,29,35)/f/h29H,28H2
InChI_3D	1S/C27H32N6O3/c1-14-11-17(12-18-13-32(27(36)22(14)18)15(2)16-3-4-16)21-9-10-33-25(30-21)23(24(28)31-33)26(35)29-19-5-7-20(34)8-6-19/h9-12,15-16,19-20,34H,3-8,13H2,1-2H3,(H2,28,31)(H,29,35)/t15-,19-,20-/m0/s1
AuxInfo	1/1/N:25,26,16,17,18,19,20,21,10,11,2,1,15,7,27,22,3,6,23,24,12,4,5,8,9,14,13,32,33,29,28,31,30,36,35,34/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;;s18;s19;s16s17;s18s19;s20s21;s7;;s22s26;d8;s9d12;s9s11s28;s13s15s27;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;s24;s25;s25;s25;s26;s26;s26;s27;s32;s32;s33;s36;/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;.4634,7.4551,0;-1.2706,7.5148,0;.498,8.4597,0;-1.236,8.5194,0;4.2857,2.2523,0;-.4207,6.9878,0;-.3515,8.997,0;.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;.8214,10.2958,0;.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;.6172,6.9794,0;.9586,7.5245,0;-1.7598,7.6181,0;-1.4567,7.0508,0;.9869,8.3551,0;.6869,8.9227,0;-1.3926,8.9943,0;-1.7309,8.4486,0;3.7934,2.3394,0;-.113,6.5936,0;-.6603,9.3902,0;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;.6676,10.7715,0;
Duplicates	CHEMBL5186057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186057.sdf