CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197009 (2539859)

Formula C₂₇H₂₉N₅O₃S

MW 503.62

InChIKey JZVCVAXFWVCKGO-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 6.061

PSA 122.58

MR 144.31

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.92761

PM7_Total_Energy_ev -5700.14677

PM7_Electronic_Energy_ev -54332.07988

PM7_Dipole_Debye 6.88237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 476.31

PM7_COSMO_Volue_cubic_ang 594.83

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.5144454088050314

OPENEYE_Name 2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholino-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3c(n[nH]c3C)c4ccnc(c4)N5CCOCC5

Canonical_SMILES Cc1c(ccc(c1C)S(=O)(=O)N)c1ccc(cc1)c1c(C)[nH]nc1c1ccnc(c1)N1CCOCC1

InChI 1/C27H29N5O3S/c1-17-18(2)24(36(28,33)34)9-8-23(17)20-4-6-21(7-5-20)26-19(3)30-31-27(26)22-10-11-29-25(16-22)32-12-14-35-15-13-32/h4-11,16H,12-15H2,1-3H3,(H,30,31)(H2,28,33,34)/f/h30H,28H2

InChI_3D 1S/C27H29N5O3S/c1-17-18(2)24(36(28,33)34)9-8-23(17)20-4-6-21(7-5-20)26-19(3)30-31-27(26)22-10-11-29-25(16-22)32-12-14-35-15-13-32/h4-11,16H,12-15H2,1-3H3,(H,30,31)(H2,28,33,34)

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,6,7,9,21,22,23,24,8,15,16,19,10,11,13,12,17,20,14,18,32,28,30,29,31,33,34,35,36/E:(4,5)(6,7)(12,13)(14,15)(33,34)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s3d4;s5s10;s7d8;s11;d12;s15;s6d16;s13s14;d14;s8;;;s21;s22;s15;s16;s19;s9d20;d18;s19s29;s20s21s22;;;;s23s24;s17s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s32;s32;/rC:-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-5.539,.8727,0;-6.4945,1.185,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-6.078,-.7765,0;-7.0335,-.4642,0;-7.2465,.5181,0;0,-1,0;-.5017,-2.5379,0;.8675,1.5027,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;-5.7146,-2.4883,0;-7.7758,-1.1342,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;1.735,2.0001,0;-9.8605,1.3724,0;-9.2206,.1112,0;-8.5993,2.0123,0;3.479,3.0002,0;-8.91,1.0617,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-5.1664,1.2061,0;-6.5961,1.6745,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;-6.2037,-2.5921,0;-5.2255,-2.3845,0;-5.6108,-2.9774,0;-8.1108,-.7631,0;-7.4408,-1.5054,0;-8.1469,-1.4693,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-10.2326,1.0385,0;-9.9636,1.8617,0;

Duplicates CHEMBL5197009

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197009.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197009.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197009.sdf

Formula	C₂₇H₂₉N₅O₃S
MW	503.62
InChIKey	JZVCVAXFWVCKGO-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	6.061
PSA	122.58
MR	144.31
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.92761
PM7_Total_Energy_ev	-5700.14677
PM7_Electronic_Energy_ev	-54332.07988
PM7_Dipole_Debye	6.88237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	476.31
PM7_COSMO_Volue_cubic_ang	594.83
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.5144454088050314
OPENEYE_Name	2,3-dimethyl-4-[4-[5-methyl-3-(2-morpholino-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3c(n[nH]c3C)c4ccnc(c4)N5CCOCC5
Canonical_SMILES	Cc1c(ccc(c1C)S(=O)(=O)N)c1ccc(cc1)c1c(C)[nH]nc1c1ccnc(c1)N1CCOCC1
InChI	1/C27H29N5O3S/c1-17-18(2)24(36(28,33)34)9-8-23(17)20-4-6-21(7-5-20)26-19(3)30-31-27(26)22-10-11-29-25(16-22)32-12-14-35-15-13-32/h4-11,16H,12-15H2,1-3H3,(H,30,31)(H2,28,33,34)/f/h30H,28H2
InChI_3D	1S/C27H29N5O3S/c1-17-18(2)24(36(28,33)34)9-8-23(17)20-4-6-21(7-5-20)26-19(3)30-31-27(26)22-10-11-29-25(16-22)32-12-14-35-15-13-32/h4-11,16H,12-15H2,1-3H3,(H,30,31)(H2,28,33,34)
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,6,7,9,21,22,23,24,8,15,16,19,10,11,13,12,17,20,14,18,32,28,30,29,31,33,34,35,36/E:(4,5)(6,7)(12,13)(14,15)(33,34)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s3d4;s5s10;s7d8;s11;d12;s15;s6d16;s13s14;d14;s8;;;s21;s22;s15;s16;s19;s9d20;d18;s19s29;s20s21s22;;;;s23s24;s17s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s32;s32;/rC:-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-5.539,.8727,0;-6.4945,1.185,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-6.078,-.7765,0;-7.0335,-.4642,0;-7.2465,.5181,0;0,-1,0;-.5017,-2.5379,0;.8675,1.5027,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;-5.7146,-2.4883,0;-7.7758,-1.1342,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;1.735,2.0001,0;-9.8605,1.3724,0;-9.2206,.1112,0;-8.5993,2.0123,0;3.479,3.0002,0;-8.91,1.0617,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-5.1664,1.2061,0;-6.5961,1.6745,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;-6.2037,-2.5921,0;-5.2255,-2.3845,0;-5.6108,-2.9774,0;-8.1108,-.7631,0;-7.4408,-1.5054,0;-8.1469,-1.4693,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-10.2326,1.0385,0;-9.9636,1.8617,0;
Duplicates	CHEMBL5197009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197009.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197009.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197009.sdf