CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196480 (2539271)

Formula C₂₆H₃₀N₆O₂

MW 458.56

InChIKey FRKWMFIXRYQLSD-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.6584

PSA 105.62

MR 134.875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.07015

PM7_Total_Energy_ev -5303.8533

PM7_Electronic_Energy_ev -50028.07399

PM7_Dipole_Debye 6.58721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 472.36

PM7_COSMO_Volue_cubic_ang 563.91

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 3.5396148024976246

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

SMILES c1c(cc(c2c1CN(C2=O)C(C3CC3)C)C(C)C)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC6

Canonical_SMILES C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N)C(C)C)C1CC1

InChI 1/C26H30N6O2/c1-13(2)19-11-16(10-17-12-31(26(34)21(17)19)14(3)15-4-5-15)20-8-9-32-24(29-20)22(23(27)30-32)25(33)28-18-6-7-18/h8-11,13-15,18H,4-7,12H2,1-3H3,(H2,27,30)(H,28,33)/f/h28H,27H2

InChI_3D 1S/C26H30N6O2/c1-13(2)19-11-16(10-17-12-31(26(34)21(17)19)14(3)15-4-5-15)20-8-9-32-24(29-20)22(23(27)30-32)25(33)28-18-6-7-18/h8-11,13-15,18H,4-7,12H2,1-3H3,(H2,27,30)(H,28,33)/t14-/m0/s1

AuxInfo 1/1/N:22,23,24,16,17,18,19,10,11,1,2,15,25,26,20,3,6,21,7,12,4,5,8,9,14,13,31,32,28,27,30,29,34,33/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;;;s7s22s23;s20s24;d8;s9d12;s9s11s27;s13s15s26;s8;s14s21;d13;d14;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s31;s31;s32;/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;-1.5391,7.2187,0;-.5491,7.3597,0;4.2857,2.2523,0;-.9217,6.4297,0;1.867,-2.2485,0;-.133,-2.2473,0;4.2859,-.4977,0;.867,-2.2479,0;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;.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;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;3.7934,2.3394,0;-.4971,6.1657,0;1.8673,-1.7485,0;1.8667,-2.7485,0;2.367,-2.2487,0;-.1333,-2.7473,0;-.1327,-1.7473,0;-.633,-2.2471,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;.8667,-2.7479,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;

Duplicates CHEMBL5196480

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196480.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196480.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196480.sdf

Formula	C₂₆H₃₀N₆O₂
MW	458.56
InChIKey	FRKWMFIXRYQLSD-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.6584
PSA	105.62
MR	134.875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.07015
PM7_Total_Energy_ev	-5303.8533
PM7_Electronic_Energy_ev	-50028.07399
PM7_Dipole_Debye	6.58721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	472.36
PM7_COSMO_Volue_cubic_ang	563.91
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	3.5396148024976246
OPENEYE_Name	2-amino-~{N}-cyclopropyl-5-[2-[(1~{S})-1-cyclopropylethyl]-7-isopropyl-1-oxo-isoindolin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C)C(C)C)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC6
Canonical_SMILES	C[C@H](N1Cc2c(C1=O)c(cc(c2)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N)C(C)C)C1CC1
InChI	1/C26H30N6O2/c1-13(2)19-11-16(10-17-12-31(26(34)21(17)19)14(3)15-4-5-15)20-8-9-32-24(29-20)22(23(27)30-32)25(33)28-18-6-7-18/h8-11,13-15,18H,4-7,12H2,1-3H3,(H2,27,30)(H,28,33)/f/h28H,27H2
InChI_3D	1S/C26H30N6O2/c1-13(2)19-11-16(10-17-12-31(26(34)21(17)19)14(3)15-4-5-15)20-8-9-32-24(29-20)22(23(27)30-32)25(33)28-18-6-7-18/h8-11,13-15,18H,4-7,12H2,1-3H3,(H2,27,30)(H,28,33)/t14-/m0/s1
AuxInfo	1/1/N:22,23,24,16,17,18,19,10,11,1,2,15,25,26,20,3,6,21,7,12,4,5,8,9,14,13,31,32,28,27,30,29,34,33/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;;;s7s22s23;s20s24;d8;s9d12;s9s11s27;s13s15s26;s8;s14s21;d13;d14;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s31;s31;s32;/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;-1.5391,7.2187,0;-.5491,7.3597,0;4.2857,2.2523,0;-.9217,6.4297,0;1.867,-2.2485,0;-.133,-2.2473,0;4.2859,-.4977,0;.867,-2.2479,0;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;.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;-1.6943,7.694,0;-1.9803,6.9835,0;-.0598,7.257,0;-.5328,7.8594,0;3.7934,2.3394,0;-.4971,6.1657,0;1.8673,-1.7485,0;1.8667,-2.7485,0;2.367,-2.2487,0;-.1333,-2.7473,0;-.1327,-1.7473,0;-.633,-2.2471,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;.8667,-2.7479,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;
Duplicates	CHEMBL5196480
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196480.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196480.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196480.sdf