CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04607_p7 (4917)

Formula C₂₀H₁₅Cl₂N₄O₃S

MW 462.33

InChIKey UQAWGIKJINAKIZ-CXEUQTIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 6.3314

PSA 117.84

MR 116.587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.04722

PM7_Total_Energy_ev -4991.97019

PM7_Electronic_Energy_ev -38209.33012

PM7_Dipole_Debye 4.33428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.37

PM7_LUMO_Energy_ev -5.003

PM7_COSMO_Area_square_ang 420.98

PM7_COSMO_Volue_cubic_ang 484.22

PM7_Electron_Affinity_ev 5.003

PM7_Ionization_Energy_ev 12.37

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -8.6865

PM7_Electronigativity_ev 8.6865

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 10.24233504140084

OPENEYE_Name 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-1-ium-2-yl]amino]benzenesulfonamide

SMILES c1cc(c(c(c1)Cl)C(=O)c2ccc3[nH+]c(cn3c2)Nc4ccc(cc4)S(=O)(=O)N)Cl

Canonical_SMILES Clc1cccc(c1C(=O)c1ccc2n(c1)cc([nH]2)Nc1ccc(cc1)S(=O)(=O)N)Cl

InChI 1/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)/p+1/fC20H15Cl2N4O3S/h25H,23H2/q+1

InChI_3D 1S/C20H15Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24-25H,(H2,23,28,29)

AuxInfo 1/1/N:1,6,7,17,2,3,4,5,16,18,8,19,10,11,12,13,14,15,9,20,29,30,23,24,21,22,25,26,27,28/E:(2,3)(5,6)(7,8)(15,16)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNNOOOSClClHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d9;d7s9;d8;;s15;d16;;s17d18;s9s19;s14d15;s8s15s18;;s10s14;d20;;;s11s23d26d27;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s23;s23;s24;s21;/rC:-4.1245,.3582,0;5.7858,.3597,0;4.2832,1.2271,0;6.2883,1.2302,0;4.7857,2.0976,0;-4.1172,-.6418,0;-3.2561,.8646,0;2.6938,-1.3184,0;-2.3821,-.6341,0;4.7857,.3625,0;5.7908,2.1036,0;-3.2504,-1.1405,0;-2.3805,.371,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-.8653,-1.507,0;2.6938,.311,0;1.736,-1.0071,0;6.7907,3.8357,0;4.2858,-.5035,0;-.8639,-2.507,0;7.1569,2.4697,0;5.4247,3.4696,0;6.2908,2.9697,0;-3.2475,-2.1405,0;-1.5167,.8748,0;-4.5589,.6057,0;6.0352,-.0737,0;3.7832,1.2263,0;6.7883,1.2288,0;4.5344,2.5299,0;-4.5491,-.8936,0;-3.2598,1.3646,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2907,3.8358,0;6.5407,4.2687,0;4.5358,-.9365,0;2.8483,.7865,0;

Duplicates DB04607_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p7.sdf

Formula	C₂₀H₁₅Cl₂N₄O₃S
MW	462.33
InChIKey	UQAWGIKJINAKIZ-CXEUQTIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	6.3314
PSA	117.84
MR	116.587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.04722
PM7_Total_Energy_ev	-4991.97019
PM7_Electronic_Energy_ev	-38209.33012
PM7_Dipole_Debye	4.33428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.37
PM7_LUMO_Energy_ev	-5.003
PM7_COSMO_Area_square_ang	420.98
PM7_COSMO_Volue_cubic_ang	484.22
PM7_Electron_Affinity_ev	5.003
PM7_Ionization_Energy_ev	12.37
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-8.6865
PM7_Electronigativity_ev	8.6865
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	10.24233504140084
OPENEYE_Name	4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-1-ium-2-yl]amino]benzenesulfonamide
SMILES	c1cc(c(c(c1)Cl)C(=O)c2ccc3[nH+]c(cn3c2)Nc4ccc(cc4)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1cccc(c1C(=O)c1ccc2n(c1)cc([nH]2)Nc1ccc(cc1)S(=O)(=O)N)Cl
InChI	1/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)/p+1/fC20H15Cl2N4O3S/h25H,23H2/q+1
InChI_3D	1S/C20H15Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24-25H,(H2,23,28,29)
AuxInfo	1/1/N:1,6,7,17,2,3,4,5,16,18,8,19,10,11,12,13,14,15,9,20,29,30,23,24,21,22,25,26,27,28/E:(2,3)(5,6)(7,8)(15,16)(21,22)(28,29)/F:m/E:m/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNNOOOSClClHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;s6d9;d7s9;d8;;s15;d16;;s17d18;s9s19;s14d15;s8s15s18;;s10s14;d20;;;s11s23d26d27;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s23;s23;s24;s21;/rC:-4.1245,.3582,0;5.7858,.3597,0;4.2832,1.2271,0;6.2883,1.2302,0;4.7857,2.0976,0;-4.1172,-.6418,0;-3.2561,.8646,0;2.6938,-1.3184,0;-2.3821,-.6341,0;4.7857,.3625,0;5.7908,2.1036,0;-3.2504,-1.1405,0;-2.3805,.371,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-.8653,-1.507,0;2.6938,.311,0;1.736,-1.0071,0;6.7907,3.8357,0;4.2858,-.5035,0;-.8639,-2.507,0;7.1569,2.4697,0;5.4247,3.4696,0;6.2908,2.9697,0;-3.2475,-2.1405,0;-1.5167,.8748,0;-4.5589,.6057,0;6.0352,-.0737,0;3.7832,1.2263,0;6.7883,1.2288,0;4.5344,2.5299,0;-4.5491,-.8936,0;-3.2598,1.3646,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2907,3.8358,0;6.5407,4.2687,0;4.5358,-.9365,0;2.8483,.7865,0;
Duplicates	DB04607_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04607_p7.sdf