CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194953 (2537613)

Formula C₂₄H₂₇N₇O₄S

MW 509.58

InChIKey OTEFYBXDEPQQEM-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.87

logP 3.9148

PSA 160.17

MR 136.191

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.13978

PM7_Total_Energy_ev -5970.44734

PM7_Electronic_Energy_ev -56803.45319

PM7_Dipole_Debye 12.17469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.82

PM7_COSMO_Area_square_ang 470.51

PM7_COSMO_Volue_cubic_ang 587.88

PM7_Electron_Affinity_ev 1.82

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 4.054912797281993

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

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

Canonical_SMILES CNS(=O)(=O)c1cc(cc2c1C(=O)N(C2)[C@H](C1CC1)C)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N

InChI 1/C24H27N7O4S/c1-12(13-3-4-13)30-11-15-9-14(10-18(19(15)24(30)33)36(34,35)26-2)17-7-8-31-22(28-17)20(21(25)29-31)23(32)27-16-5-6-16/h7-10,12-13,16,26H,3-6,11H2,1-2H3,(H2,25,29)(H,27,32)/f/h27H,25H2

InChI_3D 1S/C24H27N7O4S/c1-12(13-3-4-13)30-11-15-9-14(10-18(19(15)24(30)33)36(34,35)26-2)17-7-8-31-22(28-17)20(21(25)29-31)23(32)27-16-5-6-16/h7-10,12-13,16,26H,3-6,11H2,1-2H3,(H2,25,29)(H,27,32)/t12-/m0/s1

AuxInfo 1/1/N:22,23,16,17,18,19,10,11,1,2,15,24,20,3,6,21,12,7,4,5,8,9,14,13,29,31,30,26,25,28,27,33,32,34,35,36/E:(3,4)(5,6)(34,35)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;;s20s22;d8;s9d12;s9s11s25;s13s15s24;s8;s14s21;s23;d13;d14;;;s7s31d34d35;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s29;s29;s30;s31;/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;4.2859,-.4977,0;.0006,-2.9974,0;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;.8669,-2.4979,0;3.0028,-1.2637,0;-.3009,4.5285,0;1.8674,-1.4985,0;-.1326,-1.4973,0;.8674,-1.4979,0;.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;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;.2503,-3.4306,0;-.2492,-2.5643,0;-.4326,-3.2472,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;1.2997,-2.7481,0;

Duplicates CHEMBL5194953

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194953.sdf

Formula	C₂₄H₂₇N₇O₄S
MW	509.58
InChIKey	OTEFYBXDEPQQEM-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.87
logP	3.9148
PSA	160.17
MR	136.191
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.13978
PM7_Total_Energy_ev	-5970.44734
PM7_Electronic_Energy_ev	-56803.45319
PM7_Dipole_Debye	12.17469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.82
PM7_COSMO_Area_square_ang	470.51
PM7_COSMO_Volue_cubic_ang	587.88
PM7_Electron_Affinity_ev	1.82
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	4.054912797281993
OPENEYE_Name	2-amino-~{N}-cyclopropyl-5-[2-[(1~{S})-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-isoindolin-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	c1c(cc(c2c1CN(C2=O)C(C3CC3)C)S(=O)(=O)NC)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC6
Canonical_SMILES	CNS(=O)(=O)c1cc(cc2c1C(=O)N(C2)[C@H](C1CC1)C)c1ccn2c(n1)c(C(=O)NC1CC1)c(n2)N
InChI	1/C24H27N7O4S/c1-12(13-3-4-13)30-11-15-9-14(10-18(19(15)24(30)33)36(34,35)26-2)17-7-8-31-22(28-17)20(21(25)29-31)23(32)27-16-5-6-16/h7-10,12-13,16,26H,3-6,11H2,1-2H3,(H2,25,29)(H,27,32)/f/h27H,25H2
InChI_3D	1S/C24H27N7O4S/c1-12(13-3-4-13)30-11-15-9-14(10-18(19(15)24(30)33)36(34,35)26-2)17-7-8-31-22(28-17)20(21(25)29-31)23(32)27-16-5-6-16/h7-10,12-13,16,26H,3-6,11H2,1-2H3,(H2,25,29)(H,27,32)/t12-/m0/s1
AuxInfo	1/1/N:22,23,16,17,18,19,10,11,1,2,15,24,20,3,6,21,12,7,4,5,8,9,14,13,29,31,30,26,25,28,27,33,32,34,35,36/E:(3,4)(5,6)(34,35)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s1d4;d2s4;s5;d5;;d10;s3s10;s4;s5;s6;;s16;;s18;s16s17;s18s19;;;s20s22;d8;s9d12;s9s11s25;s13s15s24;s8;s14s21;s23;d13;d14;;;s7s31d34d35;s1;s2;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s29;s29;s30;s31;/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;4.2859,-.4977,0;.0006,-2.9974,0;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;.8669,-2.4979,0;3.0028,-1.2637,0;-.3009,4.5285,0;1.8674,-1.4985,0;-.1326,-1.4973,0;.8674,-1.4979,0;.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;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;.2503,-3.4306,0;-.2492,-2.5643,0;-.4326,-3.2472,0;4.7858,.5023,0;-3.9506,4.9591,0;-3.2012,5.3933,0;-2.079,5.7888,0;1.2997,-2.7481,0;
Duplicates	CHEMBL5194953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194953.sdf