CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198481 (2541404)

Formula C₂₃H₂₅N₅O₃S

MW 451.54

InChIKey ZTVRPIXHEWCQHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 7

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.884

PSA 99.8

MR 128.452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.64454

PM7_Total_Energy_ev -5153.77074

PM7_Electronic_Energy_ev -47255.33486

PM7_Dipole_Debye 5.01147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 420.36

PM7_COSMO_Volue_cubic_ang 508.93

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.7877558524173027

OPENEYE_Name (1~{R},5~{S})-3-[(6~{R})-6-cyclopropylsulfonyl-2-(1~{H}-indol-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

SMILES c1ccc2c(c1)c(c[nH]2)c3nc4c(c(n3)N5CC6CCC(C5)O6)CN(C4)S(=O)(=O)C7CC7

Canonical_SMILES O=S(=O)(C1CC1)N1Cc2c(C1)c(nc(n2)c1c[nH]c2c1cccc2)N1C[C@@H]2CC[C@H](C1)O2

InChI 1/C23H25N5O3S/c29-32(30,16-7-8-16)28-12-19-21(13-28)25-22(18-9-24-20-4-2-1-3-17(18)20)26-23(19)27-10-14-5-6-15(11-27)31-14/h1-4,9,14-16,24H,5-8,10-13H2

InChI_3D 1S/C23H25N5O3S/c29-32(30,16-7-8-16)28-12-19-21(13-28)25-22(18-9-24-20-4-2-1-3-17(18)20)26-23(19)27-10-14-5-6-15(11-27)31-14/h1-4,9,14-16,24H,5-8,10-13H2/t14-,15+

AuxInfo 1/0/N:1,2,3,4,15,16,17,18,5,19,20,13,14,21,22,23,6,7,8,9,10,12,11,26,24,25,27,28,29,30,31,32/E:(5,6)(7,8)(10,11)(14,15)(29,30)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;d8;s8;s7;s8;s10;;s15;;s17;;;s15s19;s16s20;s17s18;s10d12;d11s12;s5s9;s11s19s20;s13s14;;;s21s22;s23s28d29d30;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.6229,-3.1717,0;1.736,1.0058,0;2.6381,-2.9608,0;4.3012,-2.4292,0;3.0028,-1.2636,0;3.7265,-4.1733,0;2.1332,-3.8323,0;8.5172,-2.8214,0;8.3032,-3.804,0;1.2293,-7.2352,0;1.6972,-8.1189,0;6.6816,-2.0525,0;6.3203,-3.7521,0;7.6652,-2.2616,0;7.3039,-3.9612,0;2.2305,-7.2708,0;2.3342,-2.0081,0;3.9863,-1.4741,0;2.6938,1.3169,0;6.0125,-2.7955,0;2.806,-4.5817,0;1.6189,-5.3503,0;3.5746,-5.7688,0;6.9098,-2.9283,0;2.5968,-5.5596,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2157,-4.0701,0;3.8803,-4.6491,0;1.7981,-4.2033,0;1.7291,-3.5378,0;8.7388,-2.3732,0;8.9892,-2.9866,0;8.8012,-3.8494,0;8.3195,-4.3037,0;.7535,-7.389,0;1.1602,-6.74,0;2.0679,-8.4544,0;1.3025,-8.4259,0;6.2576,-1.7875,0;6.869,-1.5889,0;6.3023,-4.2517,0;5.825,-3.8207,0;7.8578,-1.8002,0;7.2905,-4.461,0;2.6937,-7.4591,0;2.8483,1.7924,0;

Duplicates CHEMBL5198481

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198481.sdf

Formula	C₂₃H₂₅N₅O₃S
MW	451.54
InChIKey	ZTVRPIXHEWCQHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	7
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.884
PSA	99.8
MR	128.452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.64454
PM7_Total_Energy_ev	-5153.77074
PM7_Electronic_Energy_ev	-47255.33486
PM7_Dipole_Debye	5.01147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	420.36
PM7_COSMO_Volue_cubic_ang	508.93
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.7877558524173027
OPENEYE_Name	(1~{R},5~{S})-3-[(6~{R})-6-cyclopropylsulfonyl-2-(1~{H}-indol-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILES	c1ccc2c(c1)c(c[nH]2)c3nc4c(c(n3)N5CC6CCC(C5)O6)CN(C4)S(=O)(=O)C7CC7
Canonical_SMILES	O=S(=O)(C1CC1)N1Cc2c(C1)c(nc(n2)c1c[nH]c2c1cccc2)N1C[C@@H]2CC[C@H](C1)O2
InChI	1/C23H25N5O3S/c29-32(30,16-7-8-16)28-12-19-21(13-28)25-22(18-9-24-20-4-2-1-3-17(18)20)26-23(19)27-10-14-5-6-15(11-27)31-14/h1-4,9,14-16,24H,5-8,10-13H2
InChI_3D	1S/C23H25N5O3S/c29-32(30,16-7-8-16)28-12-19-21(13-28)25-22(18-9-24-20-4-2-1-3-17(18)20)26-23(19)27-10-14-5-6-15(11-27)31-14/h1-4,9,14-16,24H,5-8,10-13H2/t14-,15+
AuxInfo	1/0/N:1,2,3,4,15,16,17,18,5,19,20,13,14,21,22,23,6,7,8,9,10,12,11,26,24,25,27,28,29,30,31,32/E:(5,6)(7,8)(10,11)(14,15)(29,30)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;;d4s6;d8;s8;s7;s8;s10;;s15;;s17;;;s15s19;s16s20;s17s18;s10d12;d11s12;s5s9;s11s19s20;s13s14;;;s21s22;s23s28d29d30;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.6229,-3.1717,0;1.736,1.0058,0;2.6381,-2.9608,0;4.3012,-2.4292,0;3.0028,-1.2636,0;3.7265,-4.1733,0;2.1332,-3.8323,0;8.5172,-2.8214,0;8.3032,-3.804,0;1.2293,-7.2352,0;1.6972,-8.1189,0;6.6816,-2.0525,0;6.3203,-3.7521,0;7.6652,-2.2616,0;7.3039,-3.9612,0;2.2305,-7.2708,0;2.3342,-2.0081,0;3.9863,-1.4741,0;2.6938,1.3169,0;6.0125,-2.7955,0;2.806,-4.5817,0;1.6189,-5.3503,0;3.5746,-5.7688,0;6.9098,-2.9283,0;2.5968,-5.5596,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.2157,-4.0701,0;3.8803,-4.6491,0;1.7981,-4.2033,0;1.7291,-3.5378,0;8.7388,-2.3732,0;8.9892,-2.9866,0;8.8012,-3.8494,0;8.3195,-4.3037,0;.7535,-7.389,0;1.1602,-6.74,0;2.0679,-8.4544,0;1.3025,-8.4259,0;6.2576,-1.7875,0;6.869,-1.5889,0;6.3023,-4.2517,0;5.825,-3.8207,0;7.8578,-1.8002,0;7.2905,-4.461,0;2.6937,-7.4591,0;2.8483,1.7924,0;
Duplicates	CHEMBL5198481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198481.sdf