CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07062_t1 (6415)

Formula C₂₀H₂₃N₅O₆S₂

MW 493.55

InChIKey TVPDHJRNQAAQLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.2

logP 2.7688

PSA 164.61

MR 132.078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.76218

PM7_Total_Energy_ev -5822.08605

PM7_Electronic_Energy_ev -50572.61885

PM7_Dipole_Debye 6.98503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 450.32

PM7_COSMO_Volue_cubic_ang 525.96

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.585777312025151

OPENEYE_Name ~{N}-[(3~{Z})-3-(1-isopentyl-2,4-dioxo-pyrrolo[1,2-b]pyridazin-3-ylidene)-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

SMILES c1cc2c(=O)c(=C3Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)c(=O)n(n2c1)CCC(C)C

Canonical_SMILES CC(CCn1c(=O)/c(=C2/Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)/c(=O)c2n1ccc2)C

InChI 1/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,21-23H,8,10H2,1-3H3

InChI_3D 1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,21-23H,8,10H2,1-3H3/b19-17-

AuxInfo 1/0/N:15,16,17,1,4,3,2,18,6,19,5,20,8,7,10,9,12,11,13,14,21,25,23,22,24,31,26,29,30,27,28,33,32/E:(1,2)(28,29)(30,31)/CRV:32.6,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;s10;s11;w12;s12;;;;;s18;s15s16s18;s7s13;s6s10;s13;s14s19s22;s8;d14;;;;;d11;s9s23d27d28;s17s25d29d30;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s25;/rC:6.4204,-3.0992,0;.868,-.4978,0;;5.4189,-2.9941,0;.868,1.5138,0;6.8298,-2.179,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2091,-2.0091,0;4.3352,-1.5116,0;4.3408,-.5059,0;3.4761,-.0036,0;5.2117,-.0028,0;8.1732,1.8623,0;9.5395,1.4974,0;-.8735,3.5031,0;7.8083,.496,0;6.9427,-.0047,0;8.6739,.9967,0;2.6026,-.5032,0;6.0812,-1.5054,0;3.4774,1.0034,0;6.077,-.5054,0;-.8675,1.5031,0;5.2129,.9972,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.8705,2.5001,0;.1295,2.5061,0;3.4693,-2.0118,0;2.6052,1.5109,0;-.8705,2.5031,0;6.6705,-3.5322,0;.8677,-.9978,0;-.4327,-.2506,0;5.0845,-3.3657,0;.8678,2.0138,0;7.3189,-2.0749,0;7.7404,1.612,0;8.606,2.1127,0;7.9229,2.2952,0;9.2892,1.9302,0;9.7899,1.0646,0;9.9723,1.7478,0;-.3735,3.5046,0;-1.3735,3.5016,0;-.875,4.0031,0;7.5579,.9288,0;8.0586,.0632,0;6.6923,.4281,0;7.193,-.4375,0;8.9243,.5639,0;2.6012,-1.0032,0;3.911,1.2524,0;-1.2998,1.2518,0;

Duplicates DB07062_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07062_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07062_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07062_t1.sdf

Formula	C₂₀H₂₃N₅O₆S₂
MW	493.55
InChIKey	TVPDHJRNQAAQLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.2
logP	2.7688
PSA	164.61
MR	132.078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.76218
PM7_Total_Energy_ev	-5822.08605
PM7_Electronic_Energy_ev	-50572.61885
PM7_Dipole_Debye	6.98503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	450.32
PM7_COSMO_Volue_cubic_ang	525.96
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.585777312025151
OPENEYE_Name	~{N}-[(3~{Z})-3-(1-isopentyl-2,4-dioxo-pyrrolo[1,2-b]pyridazin-3-ylidene)-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILES	c1cc2c(=O)c(=C3Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)c(=O)n(n2c1)CCC(C)C
Canonical_SMILES	CC(CCn1c(=O)/c(=C2/Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)/c(=O)c2n1ccc2)C
InChI	1/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,21-23H,8,10H2,1-3H3
InChI_3D	1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,21-23H,8,10H2,1-3H3/b19-17-
AuxInfo	1/0/N:15,16,17,1,4,3,2,18,6,19,5,20,8,7,10,9,12,11,13,14,21,25,23,22,24,31,26,29,30,27,28,33,32/E:(1,2)(28,29)(30,31)/CRV:32.6,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;s10;s11;w12;s12;;;;;s18;s15s16s18;s7s13;s6s10;s13;s14s19s22;s8;d14;;;;;d11;s9s23d27d28;s17s25d29d30;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s25;/rC:6.4204,-3.0992,0;.868,-.4978,0;;5.4189,-2.9941,0;.868,1.5138,0;6.8298,-2.179,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2091,-2.0091,0;4.3352,-1.5116,0;4.3408,-.5059,0;3.4761,-.0036,0;5.2117,-.0028,0;8.1732,1.8623,0;9.5395,1.4974,0;-.8735,3.5031,0;7.8083,.496,0;6.9427,-.0047,0;8.6739,.9967,0;2.6026,-.5032,0;6.0812,-1.5054,0;3.4774,1.0034,0;6.077,-.5054,0;-.8675,1.5031,0;5.2129,.9972,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.8705,2.5001,0;.1295,2.5061,0;3.4693,-2.0118,0;2.6052,1.5109,0;-.8705,2.5031,0;6.6705,-3.5322,0;.8677,-.9978,0;-.4327,-.2506,0;5.0845,-3.3657,0;.8678,2.0138,0;7.3189,-2.0749,0;7.7404,1.612,0;8.606,2.1127,0;7.9229,2.2952,0;9.2892,1.9302,0;9.7899,1.0646,0;9.9723,1.7478,0;-.3735,3.5046,0;-1.3735,3.5016,0;-.875,4.0031,0;7.5579,.9288,0;8.0586,.0632,0;6.6923,.4281,0;7.193,-.4375,0;8.9243,.5639,0;2.6012,-1.0032,0;3.911,1.2524,0;-1.2998,1.2518,0;
Duplicates	DB07062_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07062_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07062_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07062_t1.sdf