CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192683_p0 (2535102)

Formula C₂₆H₂₄FN₃O₂S

MW 461.55

InChIKey NKCYOTLIAJAWGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.7721

PSA 63.58

MR 131.336

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.86102

PM7_Total_Energy_ev -5306.62424

PM7_Electronic_Energy_ev -48012.88407

PM7_Dipole_Debye 2.44473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 424.03

PM7_COSMO_Volue_cubic_ang 546.9

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 2.7097360843914324

OPENEYE_Name (5~{R})-3-(2-fluorophenyl)-5-methyl-2-[[3-(3-methylsulfonylphenyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole

SMILES c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)c5cccc(c5)S(=O)(=O)C)CN(C3)C)F

Canonical_SMILES CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)c1cccc(c1)S(=O)(=O)C)c1ccccc1F

InChI 1/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3

InChI_3D 1S/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3

AuxInfo 1/0/N:24,25,1,2,3,4,8,6,7,10,5,9,11,12,26,22,23,17,13,14,19,15,16,18,21,20,32,27,29,28,30,31,33/E:(31,32)/CRV:33.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;s4;;;s6d11;s7d12s13;d5;;d8s11;d9s15;d10s12;s15d16;s16;s16;s21;;;s17;d21;s20s26s27;s22s23s24;;;s18;s19s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5215,-.8321,0;-5.4928,2.6514,0;-.685,1.9733,0;-4.0102,.0404,0;-4.9965,1.7832,0;-2.5163,-.8422,0;.6697,3.4517,0;-4.984,3.5183,0;-2.4988,.8927,0;-3.4877,2.64,0;-3.504,.9028,0;-3.9965,1.7731,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;-3.9788,3.517,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-4.335,4.8856,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-2.9664,5.2419,0;-2.6102,3.8732,0;1.9557,2.2804,0;-3.4726,4.3794,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.7764,-1.2622,0;-5.9928,2.6543,0;-1.0227,1.6046,0;-4.5102,.0454,0;-5.2496,1.352,0;-2.272,-1.2784,0;1.0058,3.8218,0;-5.2321,3.9524,0;-2.2458,1.3239,0;-2.9877,2.635,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-4.5881,4.4544,0;-4.0819,5.3168,0;-4.7663,5.1387,0;-.9949,.51,0;-1.005,-.4899,0;

Duplicates CHEMBL5192683_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p0.sdf

Formula	C₂₆H₂₄FN₃O₂S
MW	461.55
InChIKey	NKCYOTLIAJAWGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.7721
PSA	63.58
MR	131.336
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.86102
PM7_Total_Energy_ev	-5306.62424
PM7_Electronic_Energy_ev	-48012.88407
PM7_Dipole_Debye	2.44473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	424.03
PM7_COSMO_Volue_cubic_ang	546.9
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	2.7097360843914324
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-[[3-(3-methylsulfonylphenyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4cccc(c4)c5cccc(c5)S(=O)(=O)C)CN(C3)C)F
Canonical_SMILES	CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)c1cccc(c1)S(=O)(=O)C)c1ccccc1F
InChI	1/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3
InChI_3D	1S/C26H24FN3O2S/c1-29-16-23-25(17-29)28-30(26(23)22-11-3-4-12-24(22)27)15-18-7-5-8-19(13-18)20-9-6-10-21(14-20)33(2,31)32/h3-14H,15-17H2,1-2H3
AuxInfo	1/0/N:24,25,1,2,3,4,8,6,7,10,5,9,11,12,26,22,23,17,13,14,19,15,16,18,21,20,32,27,29,28,30,31,33/E:(31,32)/CRV:33.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;s4;;;s6d11;s7d12s13;d5;;d8s11;d9s15;d10s12;s15d16;s16;s16;s21;;;s17;d21;s20s26s27;s22s23s24;;;s18;s19s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-.9844,2.9275,0;-.312,3.6678,0;-3.5215,-.8321,0;-5.4928,2.6514,0;-.685,1.9733,0;-4.0102,.0404,0;-4.9965,1.7832,0;-2.5163,-.8422,0;.6697,3.4517,0;-4.984,3.5183,0;-2.4988,.8927,0;-3.4877,2.64,0;-3.504,.9028,0;-3.9965,1.7731,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;-3.9788,3.517,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-4.335,4.8856,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-2.9664,5.2419,0;-2.6102,3.8732,0;1.9557,2.2804,0;-3.4726,4.3794,0;-1.4727,3.0349,0;-.4638,4.1442,0;-3.7764,-1.2622,0;-5.9928,2.6543,0;-1.0227,1.6046,0;-4.5102,.0454,0;-5.2496,1.352,0;-2.272,-1.2784,0;1.0058,3.8218,0;-5.2321,3.9524,0;-2.2458,1.3239,0;-2.9877,2.635,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-4.5881,4.4544,0;-4.0819,5.3168,0;-4.7663,5.1387,0;-.9949,.51,0;-1.005,-.4899,0;
Duplicates	CHEMBL5192683_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192683_p0.sdf