CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100435_p0 (457)

Formula C₂₀H₂₃ClFN₇O₄S

MW 511.96

InChIKey RMAFVERHFCLJIF-ZZIQMGABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.14

logP 4.2657

PSA 172.88

MR 137.037

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.48865

PM7_Total_Energy_ev -6160.59497

PM7_Electronic_Energy_ev -55817.64411

PM7_Dipole_Debye 9.86123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 420.76

PM7_COSMO_Volue_cubic_ang 568.76

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.979563558218286

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

SMILES c1cc(c(cc1N2C(=NC(=NC2(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(=NC(=NC1(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)/f/h25-26H,23-24H2

InChI_3D 1S/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)

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:57nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,4.2617,0;-5.1975,6.7427,0;-6.0716,8.2414,0;-.8697,5.2617,0;-6.0658,6.2362,0;-6.9399,7.735,0;.8698,4.2643,0;0,3.7604,0;-5.2048,7.7427,0;.0001,5.7656,0;-6.9414,6.7298,0;.8743,5.2694,0;;-.8675,1.5027,0;-3.4727,7.7503,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;-1.7407,7.7579,0;-.8725,7.2617,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-4.341,8.2465,0;-2.6089,8.2541,0;-3.4683,6.7503,0;-7.3014,5.3622,0;-8.309,7.0898,0;-.0043,6.7655,0;-8.669,5.7222,0;-7.8052,6.226,0;1.7396,5.7707,0;-1.298,4.011,0;-4.763,6.4952,0;-6.0731,8.7414,0;-1.3034,5.5104,0;-6.0621,5.7363,0;-7.3733,7.9843,0;1.3024,4.0136,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;2.6781,1.6877,0;3.0825,1.1076,0;2.5025,.7032,0;-1.9888,7.3238,0;-1.4926,8.192,0;-.6244,7.6958,0;-1.1206,6.8276,0;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-4.3432,8.7465,0;-2.6111,8.7541,0;

Duplicates CHEMBL100435_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p0.sdf

Formula	C₂₀H₂₃ClFN₇O₄S
MW	511.96
InChIKey	RMAFVERHFCLJIF-ZZIQMGABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.14
logP	4.2657
PSA	172.88
MR	137.037
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.48865
PM7_Total_Energy_ev	-6160.59497
PM7_Electronic_Energy_ev	-55817.64411
PM7_Dipole_Debye	9.86123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	420.76
PM7_COSMO_Volue_cubic_ang	568.76
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.979563558218286
OPENEYE_Name	4-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]ethylcarbamoylamino]benzenesulfonyl fluoride
SMILES	c1cc(c(cc1N2C(=NC(=NC2(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(=NC(=NC1(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)/f/h25-26H,23-24H2
InChI_3D	1S/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)
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:57nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8653,4.2617,0;-5.1975,6.7427,0;-6.0716,8.2414,0;-.8697,5.2617,0;-6.0658,6.2362,0;-6.9399,7.735,0;.8698,4.2643,0;0,3.7604,0;-5.2048,7.7427,0;.0001,5.7656,0;-6.9414,6.7298,0;.8743,5.2694,0;;-.8675,1.5027,0;-3.4727,7.7503,0;.8675,1.5027,0;1.2132,2.441,0;2.5903,1.1954,0;-1.7407,7.7579,0;-.8725,7.2617,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-4.341,8.2465,0;-2.6089,8.2541,0;-3.4683,6.7503,0;-7.3014,5.3622,0;-8.309,7.0898,0;-.0043,6.7655,0;-8.669,5.7222,0;-7.8052,6.226,0;1.7396,5.7707,0;-1.298,4.011,0;-4.763,6.4952,0;-6.0731,8.7414,0;-1.3034,5.5104,0;-6.0621,5.7363,0;-7.3733,7.9843,0;1.3024,4.0136,0;1.6824,2.2682,0;1.3861,2.9102,0;.744,2.6139,0;2.6781,1.6877,0;3.0825,1.1076,0;2.5025,.7032,0;-1.9888,7.3238,0;-1.4926,8.192,0;-.6244,7.6958,0;-1.1206,6.8276,0;.433,-1.25,0;-.433,-1.25,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-4.3432,8.7465,0;-2.6111,8.7541,0;
Duplicates	CHEMBL100435_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100435_p0.sdf