CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199998 (2542999)

Formula C₁₈H₁₉N₃O₄S

MW 373.43

InChIKey LZUYOYKXEXENTQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 3.0432

PSA 108.84

MR 98.986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.47096

PM7_Total_Energy_ev -4383.72948

PM7_Electronic_Energy_ev -36205.96333

PM7_Dipole_Debye 5.10191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 339.19

PM7_COSMO_Volue_cubic_ang 424.08

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.5287286004181526

OPENEYE_Name 7-[(1~{S})-4-hydroxyindan-1-yl]-5,5-dimethyl-2-methylsulfonyl-pyrrolo[2,3-d]pyrimidin-6-one

SMILES c1cc2c(c(c1)O)CCC2N3c4c(cnc(n4)S(=O)(=O)C)C(C3=O)(C)C

Canonical_SMILES O=C1N(c2c(C1(C)C)cnc(n2)S(=O)(=O)C)[C@H]1CCc2c1cccc2O

InChI 1/C18H19N3O4S/c1-18(2)12-9-19-17(26(3,24)25)20-15(12)21(16(18)23)13-8-7-11-10(13)5-4-6-14(11)22/h4-6,9,13,22H,7-8H2,1-3H3

InChI_3D 1S/C18H19N3O4S/c1-18(2)12-9-19-17(26(3,24)25)20-15(12)21(16(18)23)13-8-7-11-10(13)5-4-6-14(11)22/h4-6,9,13,22H,7-8H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,3,12,13,4,5,7,6,14,8,9,11,10,15,19,20,21,25,22,23,24,26/E:(1,2)(24,25)/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s6;;;s7;s12;s5s13;s6s11;s15;s15;;s4d10;d9s10;s9s11s14;d11;;;s8;s10s18d23d24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s25;/rC:2.3344,-5.3274,0;2.0293,-4.3692,0;1.6614,-6.0749,0;-1.8258,.1969,0;1.0444,-4.1658,0;-.9578,-.311,0;.3705,-4.9142,0;.6832,-5.8641,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;.592,-.8146,0;-.5496,-4.5046,0;-.4443,-3.503,0;.5407,-3.2938,0;;-.4067,.9136,0;1.5155,.875,0;-4.4244,-2.3192,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.592,-.8145,0;-3.0579,-2.6833,0;-4.0603,-.9527,0;.0145,-6.6076,0;-3.5591,-1.818,0;2.8232,-5.4328,0;2.3638,-3.9976,0;1.8152,-6.5506,0;-1.8258,.6969,0;-1.0387,-4.4007,0;-.7041,-4.9802,0;-.4965,-3.0057,0;-.9443,-3.503,0;.9975,-3.0904,0;.0501,1.1169,0;-.61,1.3704,0;-.8634,.7103,0;1.7655,.442,0;1.9485,1.125,0;1.2655,1.308,0;-4.1738,-2.7519,0;-4.6751,-1.8866,0;-4.8571,-2.5698,0;-.4747,-6.5039,0;

Duplicates CHEMBL5199998

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199998.sdf

Formula	C₁₈H₁₉N₃O₄S
MW	373.43
InChIKey	LZUYOYKXEXENTQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	3.0432
PSA	108.84
MR	98.986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.47096
PM7_Total_Energy_ev	-4383.72948
PM7_Electronic_Energy_ev	-36205.96333
PM7_Dipole_Debye	5.10191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	339.19
PM7_COSMO_Volue_cubic_ang	424.08
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.5287286004181526
OPENEYE_Name	7-[(1~{S})-4-hydroxyindan-1-yl]-5,5-dimethyl-2-methylsulfonyl-pyrrolo[2,3-d]pyrimidin-6-one
SMILES	c1cc2c(c(c1)O)CCC2N3c4c(cnc(n4)S(=O)(=O)C)C(C3=O)(C)C
Canonical_SMILES	O=C1N(c2c(C1(C)C)cnc(n2)S(=O)(=O)C)[C@H]1CCc2c1cccc2O
InChI	1/C18H19N3O4S/c1-18(2)12-9-19-17(26(3,24)25)20-15(12)21(16(18)23)13-8-7-11-10(13)5-4-6-14(11)22/h4-6,9,13,22H,7-8H2,1-3H3
InChI_3D	1S/C18H19N3O4S/c1-18(2)12-9-19-17(26(3,24)25)20-15(12)21(16(18)23)13-8-7-11-10(13)5-4-6-14(11)22/h4-6,9,13,22H,7-8H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,3,12,13,4,5,7,6,14,8,9,11,10,15,19,20,21,25,22,23,24,26/E:(1,2)(24,25)/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;d3s7;s6;;;s7;s12;s5s13;s6s11;s15;s15;;s4d10;d9s10;s9s11s14;d11;;;s8;s10s18d23d24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s25;/rC:2.3344,-5.3274,0;2.0293,-4.3692,0;1.6614,-6.0749,0;-1.8258,.1969,0;1.0444,-4.1658,0;-.9578,-.311,0;.3705,-4.9142,0;.6832,-5.8641,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;.592,-.8146,0;-.5496,-4.5046,0;-.4443,-3.503,0;.5407,-3.2938,0;;-.4067,.9136,0;1.5155,.875,0;-4.4244,-2.3192,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.592,-.8145,0;-3.0579,-2.6833,0;-4.0603,-.9527,0;.0145,-6.6076,0;-3.5591,-1.818,0;2.8232,-5.4328,0;2.3638,-3.9976,0;1.8152,-6.5506,0;-1.8258,.6969,0;-1.0387,-4.4007,0;-.7041,-4.9802,0;-.4965,-3.0057,0;-.9443,-3.503,0;.9975,-3.0904,0;.0501,1.1169,0;-.61,1.3704,0;-.8634,.7103,0;1.7655,.442,0;1.9485,1.125,0;1.2655,1.308,0;-4.1738,-2.7519,0;-4.6751,-1.8866,0;-4.8571,-2.5698,0;-.4747,-6.5039,0;
Duplicates	CHEMBL5199998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199998.sdf