CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100435_p7 (458)

Formula C₂₀H₂₅ClFN₇O₄S

MW 513.98

InChIKey RMAFVERHFCLJIF-ARTUVTOENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.14

logP 4.6941

PSA 195.86

MR 138.963

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.91713

PM7_Total_Energy_ev -6171.86311

PM7_Electronic_Energy_ev -58787.52382

PM7_Dipole_Debye 22.41694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.078

PM7_LUMO_Energy_ev -8.119

PM7_COSMO_Area_square_ang 401.8

PM7_COSMO_Volue_cubic_ang 551.44

PM7_Electron_Affinity_ev 8.119

PM7_Ionization_Energy_ev 14.078

PM7_Energy_Gap_ev 5.959

PM7_Global_Hardness_ev 2.9795

PM7_Global_Softness_ev 0.33562678301728477

PM7_Chemical_Potential_ev -11.0985

PM7_Electronigativity_ev 11.0985

PM7_Back_Donation_Energy_ev -0.744875

PM7_Electrophilicity_ev 20.670700159422722

OPENEYE_Name 4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazine-3,5-diium-1-yl)phenoxy]ethylcarbamoylamino]benzenesulfonyl fluoride

SMILES c1cc(c(cc1N2C(=[NH+]C(=[NH+]C2(C)C)N)N)Cl)OCCNC(=O)Nc3ccc(cc3)S(=O)(=O)F

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)F)NCCOc1ccc(cc1Cl)N1C(=[NH]C(=[NH]C1(C)C)N)N

InChI 1/C20H23ClFN7O4S/c1-20(2)28-17(23)27-18(24)29(20)13-5-8-16(15(21)11-13)33-10-9-25-19(30)26-12-3-6-14(7-4-12)34(22,31)32/h3-8,11H,9-10H2,1-2H3,(H2,25,26,30)(H4,23,24,27,28)/p+2/fC20H25ClFN7O4S/h25-28H,23-24H2/q+2

InChI_3D 1S/C20H25ClFN7O4S/c1-20(2)28-17(23)27-18(24)29(20)13-5-8-16(15(21)11-13)33-10-9-25-19(30)26-12-3-6-14(7-4-12)34(22,31)32/h3-8,11,27-28H,9-10,23-24H2,1-2H3,(H2,25,26,30)

AuxInfo 1/1/N:17,18,2,3,1,5,6,4,19,20,7,9,8,11,12,10,13,14,15,16,34,32,24,25,27,26,22,21,23,28,29,30,31,33/E:(1,2)(3,4)(6,7)(31,32)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s5d6;s7d10;;;;;s16;s16;;s19;d13s16;s13d14;s8s14s16;s13;s14;s9s15;s15s19;d15;;;s10s20;;s11d29d30s32;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s24;s25;s25;s26;s27;s21;s22;/rC:4.1168,-1.3849,0;8.4351,1.1201,0;10.1701,1.1252,0;4.9843,-1.8824,0;8.4321,2.1253,0;10.1671,2.1304,0;3.2493,-2.8876,0;3.2493,-1.8824,0;9.3041,.6252,0;4.9843,-2.8876,0;9.2981,2.6356,0;4.1168,-3.3953,0;;.8675,-1.5027,0;8.4425,-.8774,0;1.735,0,0;2.34,1.6421,0;2.7195,-.1756,0;7.5809,-2.3799,0;6.7163,-2.8825,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;9.307,-.3748,0;8.4454,-1.8774,0;7.575,-.3799,0;8.2952,3.6326,0;10.2952,3.6385,0;5.8518,-3.385,0;9.2922,4.6355,0;9.2952,3.6356,0;4.1168,-4.3953,0;4.1168,-.8849,0;8.0032,.8682,0;10.6035,.8759,0;5.4169,-1.6318,0;7.9976,2.3727,0;10.6001,2.3804,0;2.8155,-3.1363,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;2.8073,.3166,0;2.6317,-.6678,0;3.2117,-.2634,0;7.3296,-1.9477,0;7.8321,-2.8122,0;6.9676,-3.3148,0;6.465,-2.4502,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;9.7408,-.6236,0;8.8792,-2.1261,0;.8675,1.0077,0;-.4326,-1.2558,0;

Duplicates CHEMBL100435_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.sdf

Formula	C₂₀H₂₅ClFN₇O₄S
MW	513.98
InChIKey	RMAFVERHFCLJIF-ARTUVTOENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.14
logP	4.6941
PSA	195.86
MR	138.963
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.91713
PM7_Total_Energy_ev	-6171.86311
PM7_Electronic_Energy_ev	-58787.52382
PM7_Dipole_Debye	22.41694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.078
PM7_LUMO_Energy_ev	-8.119
PM7_COSMO_Area_square_ang	401.8
PM7_COSMO_Volue_cubic_ang	551.44
PM7_Electron_Affinity_ev	8.119
PM7_Ionization_Energy_ev	14.078
PM7_Energy_Gap_ev	5.959
PM7_Global_Hardness_ev	2.9795
PM7_Global_Softness_ev	0.33562678301728477
PM7_Chemical_Potential_ev	-11.0985
PM7_Electronigativity_ev	11.0985
PM7_Back_Donation_Energy_ev	-0.744875
PM7_Electrophilicity_ev	20.670700159422722
OPENEYE_Name	4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazine-3,5-diium-1-yl)phenoxy]ethylcarbamoylamino]benzenesulfonyl fluoride
SMILES	c1cc(c(cc1N2C(=[NH+]C(=[NH+]C2(C)C)N)N)Cl)OCCNC(=O)Nc3ccc(cc3)S(=O)(=O)F
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)F)NCCOc1ccc(cc1Cl)N1C(=[NH]C(=[NH]C1(C)C)N)N
InChI	1/C20H23ClFN7O4S/c1-20(2)28-17(23)27-18(24)29(20)13-5-8-16(15(21)11-13)33-10-9-25-19(30)26-12-3-6-14(7-4-12)34(22,31)32/h3-8,11H,9-10H2,1-2H3,(H2,25,26,30)(H4,23,24,27,28)/p+2/fC20H25ClFN7O4S/h25-28H,23-24H2/q+2
InChI_3D	1S/C20H25ClFN7O4S/c1-20(2)28-17(23)27-18(24)29(20)13-5-8-16(15(21)11-13)33-10-9-25-19(30)26-12-3-6-14(7-4-12)34(22,31)32/h3-8,11,27-28H,9-10,23-24H2,1-2H3,(H2,25,26,30)
AuxInfo	1/1/N:17,18,2,3,1,5,6,4,19,20,7,9,8,11,12,10,13,14,15,16,34,32,24,25,27,26,22,21,23,28,29,30,31,33/E:(1,2)(3,4)(6,7)(31,32)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s5d6;s7d10;;;;;s16;s16;;s19;d13s16;s13d14;s8s14s16;s13;s14;s9s15;s15s19;d15;;;s10s20;;s11d29d30s32;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s24;s25;s25;s26;s27;s21;s22;/rC:4.1168,-1.3849,0;8.4351,1.1201,0;10.1701,1.1252,0;4.9843,-1.8824,0;8.4321,2.1253,0;10.1671,2.1304,0;3.2493,-2.8876,0;3.2493,-1.8824,0;9.3041,.6252,0;4.9843,-2.8876,0;9.2981,2.6356,0;4.1168,-3.3953,0;;.8675,-1.5027,0;8.4425,-.8774,0;1.735,0,0;2.34,1.6421,0;2.7195,-.1756,0;7.5809,-2.3799,0;6.7163,-2.8825,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;9.307,-.3748,0;8.4454,-1.8774,0;7.575,-.3799,0;8.2952,3.6326,0;10.2952,3.6385,0;5.8518,-3.385,0;9.2922,4.6355,0;9.2952,3.6356,0;4.1168,-4.3953,0;4.1168,-.8849,0;8.0032,.8682,0;10.6035,.8759,0;5.4169,-1.6318,0;7.9976,2.3727,0;10.6001,2.3804,0;2.8155,-3.1363,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;2.8073,.3166,0;2.6317,-.6678,0;3.2117,-.2634,0;7.3296,-1.9477,0;7.8321,-2.8122,0;6.9676,-3.3148,0;6.465,-2.4502,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;9.7408,-.6236,0;8.8792,-2.1261,0;.8675,1.0077,0;-.4326,-1.2558,0;
Duplicates	CHEMBL100435_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p7.sdf