CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07872_p7 (7374)

Formula C₂₂H₂₁ClFN₄O₃S

MW 475.95

InChIKey IYGIXVNAMZPBDK-SODZGCFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.7503

PSA 112.88

MR 126.602

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.96259

PM7_Total_Energy_ev -5518.35048

PM7_Electronic_Energy_ev -43924.13984

PM7_Dipole_Debye 13.76499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.811

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 456.57

PM7_COSMO_Volue_cubic_ang 515.88

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 10.811

PM7_Energy_Gap_ev 6.95

PM7_Global_Hardness_ev 3.475

PM7_Global_Softness_ev 0.28776978417266186

PM7_Chemical_Potential_ev -7.336

PM7_Electronigativity_ev 7.336

PM7_Back_Donation_Energy_ev -0.86875

PM7_Electrophilicity_ev 7.743438273381295

OPENEYE_Name 5-chloro-~{N}-[(1~{S},3~{R})-1-[2-[2-fluoro-4-(2-oxo-1-pyridyl)anilino]-2-oxo-ethyl]pyrrolidin-1-ium-3-yl]thiophene-2-carboxamide

SMILES c1cc(c(cc1n2ccccc2=O)F)NC(=O)C[NH+]3CCC(C3)NC(=O)c4ccc(s4)Cl

Canonical_SMILES O=C(Nc1ccc(cc1F)n1ccccc1=O)C[N@H+]1CC[C@H](C1)NC(=O)c1ccc(s1)Cl

InChI 1/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/p+1/fC22H21ClFN4O3S/h25-27H/q+1

InChI_3D 1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/p+1/t14-/m1/s1

AuxInfo 1/1/N:11,13,12,1,2,3,4,18,14,19,5,20,22,21,6,8,7,9,10,17,15,16,32,30,26,25,24,23,29,27,28,31/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;s5d7;d3;d4;;d11;s11;d13;s12;s9;;;s18;;s18s20;s17;s6s14s15;s19s20s22;s7s17;s16s21;d15;d16;d17;s8;s9s10;s10;s1;s2;s3;s4;s5;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s21;s22;s22;s25;s26;s24;/rC:-.8653,3.5117,0;-.8697,4.5117,0;-2.4394,13.8785,0;-2.7498,14.8307,0;.8698,3.5143,0;0,3.0104,0;.0001,5.0156,0;.8743,4.5194,0;-1.4394,13.8822,0;-1.9416,15.4222,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.8511,13.0735,0;-.8725,6.5117,0;.518,10.0761,0;.1109,9.1628,0;-1.0953,10.244,0;-.2278,10.7446,0;-.8769,7.5117,0;0,2.0104,0;-.8846,9.2617,0;-.0043,6.0155,0;-1.2573,12.1597,0;-1.735,2.0001,0;.1433,13.1787,0;-1.7363,6.0079,0;1.7396,5.0207,0;-1.128,14.8328,0;-1.944,16.4222,0;-1.298,3.261,0;-1.3034,4.7604,0;-2.7323,13.4733,0;-3.2257,14.9841,0;1.3024,3.2636,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;.8113,10.481,0;.9511,9.8263,0;.5867,9.0091,0;.0087,8.6733,0;-1.5706,10.0889,0;-1.2989,10.7006,0;.1433,11.0797,0;-1.3769,7.5095,0;-.3769,7.5139,0;.4276,6.2675,0;-1.7545,12.1071,0;-1.3817,9.2079,0;

Duplicates DB07872_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07872_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07872_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07872_p7.sdf

Formula	C₂₂H₂₁ClFN₄O₃S
MW	475.95
InChIKey	IYGIXVNAMZPBDK-SODZGCFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.7503
PSA	112.88
MR	126.602
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.96259
PM7_Total_Energy_ev	-5518.35048
PM7_Electronic_Energy_ev	-43924.13984
PM7_Dipole_Debye	13.76499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.811
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	456.57
PM7_COSMO_Volue_cubic_ang	515.88
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	10.811
PM7_Energy_Gap_ev	6.95
PM7_Global_Hardness_ev	3.475
PM7_Global_Softness_ev	0.28776978417266186
PM7_Chemical_Potential_ev	-7.336
PM7_Electronigativity_ev	7.336
PM7_Back_Donation_Energy_ev	-0.86875
PM7_Electrophilicity_ev	7.743438273381295
OPENEYE_Name	5-chloro-~{N}-[(1~{S},3~{R})-1-[2-[2-fluoro-4-(2-oxo-1-pyridyl)anilino]-2-oxo-ethyl]pyrrolidin-1-ium-3-yl]thiophene-2-carboxamide
SMILES	c1cc(c(cc1n2ccccc2=O)F)NC(=O)C[NH+]3CCC(C3)NC(=O)c4ccc(s4)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1F)n1ccccc1=O)C[N@H+]1CC[C@H](C1)NC(=O)c1ccc(s1)Cl
InChI	1/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/p+1/fC22H21ClFN4O3S/h25-27H/q+1
InChI_3D	1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/p+1/t14-/m1/s1
AuxInfo	1/1/N:11,13,12,1,2,3,4,18,14,19,5,20,22,21,6,8,7,9,10,17,15,16,32,30,26,25,24,23,29,27,28,31/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d5;s2;s5d7;d3;d4;;d11;s11;d13;s12;s9;;;s18;;s18s20;s17;s6s14s15;s19s20s22;s7s17;s16s21;d15;d16;d17;s8;s9s10;s10;s1;s2;s3;s4;s5;s11;s12;s13;s14;s18;s18;s19;s19;s20;s20;s21;s22;s22;s25;s26;s24;/rC:-.8653,3.5117,0;-.8697,4.5117,0;-2.4394,13.8785,0;-2.7498,14.8307,0;.8698,3.5143,0;0,3.0104,0;.0001,5.0156,0;.8743,4.5194,0;-1.4394,13.8822,0;-1.9416,15.4222,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.8511,13.0735,0;-.8725,6.5117,0;.518,10.0761,0;.1109,9.1628,0;-1.0953,10.244,0;-.2278,10.7446,0;-.8769,7.5117,0;0,2.0104,0;-.8846,9.2617,0;-.0043,6.0155,0;-1.2573,12.1597,0;-1.735,2.0001,0;.1433,13.1787,0;-1.7363,6.0079,0;1.7396,5.0207,0;-1.128,14.8328,0;-1.944,16.4222,0;-1.298,3.261,0;-1.3034,4.7604,0;-2.7323,13.4733,0;-3.2257,14.9841,0;1.3024,3.2636,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;.8113,10.481,0;.9511,9.8263,0;.5867,9.0091,0;.0087,8.6733,0;-1.5706,10.0889,0;-1.2989,10.7006,0;.1433,11.0797,0;-1.3769,7.5095,0;-.3769,7.5139,0;.4276,6.2675,0;-1.7545,12.1071,0;-1.3817,9.2079,0;
Duplicates	DB07872_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07872_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07872_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07872_p7.sdf