CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193969_t1 (2536530)

Formula C₂₅H₂₄N₄O₃S

MW 460.55

InChIKey MUJRZHXRYIXQII-LELJVTLKNA-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 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 5.0242

PSA 104.4

MR 131.184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.75338

PM7_Total_Energy_ev -5200.02611

PM7_Electronic_Energy_ev -45029.28756

PM7_Dipole_Debye 10.83388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 454.52

PM7_COSMO_Volue_cubic_ang 531.42

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -5.4995

PM7_Electronigativity_ev 5.4995

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.834728065170534

OPENEYE_Name 3,4-dihydro-1~{H}-isoquinolin-2-yl-[5-(4-isopropylsulfonylphenyl)-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]methanone

SMILES c1ccc2c(c1)CCN(C2)C(=O)c3c4cc(cnc4n[nH]3)c5ccc(cc5)S(=O)(=O)C(C)C

Canonical_SMILES O=C(c1[nH]nc2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)N1CCc2c(C1)cccc2

InChI 1/C25H24N4O3S/c1-16(2)33(31,32)21-9-7-18(8-10-21)20-13-22-23(27-28-24(22)26-14-20)25(30)29-12-11-17-5-3-4-6-19(17)15-29/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,26,27,28)/f/h27H

InChI_3D 1S/C25H24N4O3S/c1-16(2)33(31,32)21-9-7-18(8-10-21)20-13-22-23(27-28-24(22)26-14-20)25(30)29-12-11-17-5-3-4-6-19(17)15-29/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,26,27,28)

AuxInfo 1/1/N:23,24,1,2,5,6,3,4,7,8,20,22,9,10,21,25,14,12,15,13,16,11,17,18,19,26,27,28,29,30,31,32,33/E:(1,2)(7,8)(9,10)(31,32)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;s9;s3d4;d9s10s12;d5;d6s14;s7d8;d11;s11;s17;s14;s15;s20;;;s23s24;d10s18;s17;d18s27;s19s21s22;d19;;;s16s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s27;/rC:;0,1.0089,0;8.477,4.1451,0;8.1122,2.4489,0;.8707,-.4993,0;.8707,1.5185,0;9.4598,3.9338,0;9.095,2.2376,0;6.1581,2.8642,0;6.5249,4.5701,0;5.1768,3.0842,0;7.8083,3.4016,0;6.8306,3.6119,0;1.7371,0,0;1.7414,1.0089,0;9.7737,2.979,0;4.3588,2.4968,0;4.8706,4.0436,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.7067,2.3482,0;11.5188,1.5808,0;11.729,2.5585,0;5.5466,4.7806,0;3.5472,3.0929,0;3.8635,4.0491,0;3.4848,1.0014,0;5.2168,.9922,0;10.9616,3.7464,0;10.5411,1.7911,0;10.7514,2.7687,0;-.4326,-.2506,0;-.4338,1.2576,0;8.323,4.6208,0;7.7763,2.0786,0;.8712,-.9993,0;.8707,2.0185,0;9.7941,4.3056,0;9.2469,1.7612,0;6.3101,2.3878,0;6.8609,4.9404,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;12.8118,2.837,0;12.6015,1.8594,0;13.1955,2.2431,0;12.0076,1.4757,0;11.0299,1.6859,0;11.4136,1.092,0;11.8341,3.0473,0;3.0709,2.9408,0;

Duplicates CHEMBL5193969_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193969_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193969_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193969_t1.sdf

Formula	C₂₅H₂₄N₄O₃S
MW	460.55
InChIKey	MUJRZHXRYIXQII-LELJVTLKNA-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	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	5.0242
PSA	104.4
MR	131.184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.75338
PM7_Total_Energy_ev	-5200.02611
PM7_Electronic_Energy_ev	-45029.28756
PM7_Dipole_Debye	10.83388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	454.52
PM7_COSMO_Volue_cubic_ang	531.42
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-5.4995
PM7_Electronigativity_ev	5.4995
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.834728065170534
OPENEYE_Name	3,4-dihydro-1~{H}-isoquinolin-2-yl-[5-(4-isopropylsulfonylphenyl)-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]methanone
SMILES	c1ccc2c(c1)CCN(C2)C(=O)c3c4cc(cnc4n[nH]3)c5ccc(cc5)S(=O)(=O)C(C)C
Canonical_SMILES	O=C(c1[nH]nc2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)N1CCc2c(C1)cccc2
InChI	1/C25H24N4O3S/c1-16(2)33(31,32)21-9-7-18(8-10-21)20-13-22-23(27-28-24(22)26-14-20)25(30)29-12-11-17-5-3-4-6-19(17)15-29/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,26,27,28)/f/h27H
InChI_3D	1S/C25H24N4O3S/c1-16(2)33(31,32)21-9-7-18(8-10-21)20-13-22-23(27-28-24(22)26-14-20)25(30)29-12-11-17-5-3-4-6-19(17)15-29/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,26,27,28)
AuxInfo	1/1/N:23,24,1,2,5,6,3,4,7,8,20,22,9,10,21,25,14,12,15,13,16,11,17,18,19,26,27,28,29,30,31,32,33/E:(1,2)(7,8)(9,10)(31,32)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;s9;s3d4;d9s10s12;d5;d6s14;s7d8;d11;s11;s17;s14;s15;s20;;;s23s24;d10s18;s17;d18s27;s19s21s22;d19;;;s16s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s27;/rC:;0,1.0089,0;8.477,4.1451,0;8.1122,2.4489,0;.8707,-.4993,0;.8707,1.5185,0;9.4598,3.9338,0;9.095,2.2376,0;6.1581,2.8642,0;6.5249,4.5701,0;5.1768,3.0842,0;7.8083,3.4016,0;6.8306,3.6119,0;1.7371,0,0;1.7414,1.0089,0;9.7737,2.979,0;4.3588,2.4968,0;4.8706,4.0436,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.7067,2.3482,0;11.5188,1.5808,0;11.729,2.5585,0;5.5466,4.7806,0;3.5472,3.0929,0;3.8635,4.0491,0;3.4848,1.0014,0;5.2168,.9922,0;10.9616,3.7464,0;10.5411,1.7911,0;10.7514,2.7687,0;-.4326,-.2506,0;-.4338,1.2576,0;8.323,4.6208,0;7.7763,2.0786,0;.8712,-.9993,0;.8707,2.0185,0;9.7941,4.3056,0;9.2469,1.7612,0;6.3101,2.3878,0;6.8609,4.9404,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;12.8118,2.837,0;12.6015,1.8594,0;13.1955,2.2431,0;12.0076,1.4757,0;11.0299,1.6859,0;11.4136,1.092,0;11.8341,3.0473,0;3.0709,2.9408,0;
Duplicates	CHEMBL5193969_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193969_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193969_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193969_t1.sdf