CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102996_t0 (3102)

Formula C₁₉H₂₁N₇O₄S

MW 443.48

InChIKey WZYKLQAQVKMEFW-CKEQVGMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.21

logP 5.4692

PSA 208.05

MR 118.078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.29888

PM7_Total_Energy_ev -5275.75378

PM7_Electronic_Energy_ev -42619.20862

PM7_Dipole_Debye 3.22836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 430.86

PM7_COSMO_Volue_cubic_ang 492.29

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 3.138219052470708

OPENEYE_Name 4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzenesulfonamide

SMILES c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)S(=O)(=O)N)N

InChI 1/C19H21N7O4S/c1-2-14-17(18(20)25-19(21)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(7-4-11)31(22,29)30/h3-9,23H,2,10H2,1H3,(H2,22,29,30)(H4,20,21,24,25)/f/h20-22H2

InChI_3D 1S/C19H22N7O4S/c1-2-14-17(18(20)25-19(21)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(7-4-11)31(22,29)30/h3-9,23H,2,10H2,1H3,(H,27,28)(H2,22,29,30)(H4,20,21,24,25)

AuxInfo 1/1/N:17,19,2,3,1,5,6,4,7,18,10,8,13,14,11,12,9,15,16,22,23,24,25,20,21,26,27,28,29,30,31/E:(3,4)(6,7)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s8;s2d3;s4;s7d11;s5d6;d9;s9;;;s10;s14s17;s14d16;d15s16;s15;s16;;s11s18;s12;s26;d26;;;s13s24d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;s24;s24;s25;/rC:-1.5144,-1.8771,0;-3.2307,-4.8794,0;-4.9657,-4.8894,0;-2.3776,-2.3821,0;-3.2249,-5.8846,0;-4.9599,-5.8946,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-4.1011,-4.3869,0;-3.2495,-1.882,0;-3.2583,-.8769,0;-4.0894,-6.3973,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.0779,-8.3973,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.1286,.6207,0;-3.0837,-7.3915,0;-5.0836,-7.4031,0;-4.0837,-7.3973,0;-1.0807,-2.1259,0;-2.7995,-4.6263,0;-5.3998,-4.6413,0;-2.3754,-2.8821,0;-2.7897,-6.1308,0;-5.3922,-6.1459,0;-2.3862,.123,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6068,-3.3898,0;-3.6069,-3.3841,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.6434,-8.6448,0;-4.5094,-8.6498,0;-4.5471,-2.1395,0;

Duplicates CHEMBL102996_t0;CHEMBL102996_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102996_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102996_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102996_t0.sdf

Formula	C₁₉H₂₁N₇O₄S
MW	443.48
InChIKey	WZYKLQAQVKMEFW-CKEQVGMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.21
logP	5.4692
PSA	208.05
MR	118.078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.29888
PM7_Total_Energy_ev	-5275.75378
PM7_Electronic_Energy_ev	-42619.20862
PM7_Dipole_Debye	3.22836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	430.86
PM7_COSMO_Volue_cubic_ang	492.29
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	3.138219052470708
OPENEYE_Name	4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzenesulfonamide
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)S(=O)(=O)N)N
InChI	1/C19H21N7O4S/c1-2-14-17(18(20)25-19(21)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(7-4-11)31(22,29)30/h3-9,23H,2,10H2,1H3,(H2,22,29,30)(H4,20,21,24,25)/f/h20-22H2
InChI_3D	1S/C19H22N7O4S/c1-2-14-17(18(20)25-19(21)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(7-4-11)31(22,29)30/h3-9,23H,2,10H2,1H3,(H,27,28)(H2,22,29,30)(H4,20,21,24,25)
AuxInfo	1/1/N:17,19,2,3,1,5,6,4,7,18,10,8,13,14,11,12,9,15,16,22,23,24,25,20,21,26,27,28,29,30,31/E:(3,4)(6,7)(27,28)(29,30)/F:m/E:m/CRV:26.5,31.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s8;s2d3;s4;s7d11;s5d6;d9;s9;;;s10;s14s17;s14d16;d15s16;s15;s16;;s11s18;s12;s26;d26;;;s13s24d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;s24;s24;s25;/rC:-1.5144,-1.8771,0;-3.2307,-4.8794,0;-4.9657,-4.8894,0;-2.3776,-2.3821,0;-3.2249,-5.8846,0;-4.9599,-5.8946,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-4.1011,-4.3869,0;-3.2495,-1.882,0;-3.2583,-.8769,0;-4.0894,-6.3973,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.0779,-8.3973,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.1286,.6207,0;-3.0837,-7.3915,0;-5.0836,-7.4031,0;-4.0837,-7.3973,0;-1.0807,-2.1259,0;-2.7995,-4.6263,0;-5.3998,-4.6413,0;-2.3754,-2.8821,0;-2.7897,-6.1308,0;-5.3922,-6.1459,0;-2.3862,.123,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6068,-3.3898,0;-3.6069,-3.3841,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.6434,-8.6448,0;-4.5094,-8.6498,0;-4.5471,-2.1395,0;
Duplicates	CHEMBL102996_t0;CHEMBL102996_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102996_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102996_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102996_t0.sdf