CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00293_t1 (255)

Formula C₂₁H₂₀N₄O₆S

MW 456.47

InChIKey IVTVGDXNLFLDRM-ZRTVAJQYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.3681

PSA 180.93

MR 119.669

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.56653

PM7_Total_Energy_ev -5544.64051

PM7_Electronic_Energy_ev -45740.67189

PM7_Dipole_Debye 39.24526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.162

PM7_LUMO_Energy_ev 2.845

PM7_COSMO_Area_square_ang 426.58

PM7_COSMO_Volue_cubic_ang 515.21

PM7_Electron_Affinity_ev -2.845

PM7_Ionization_Energy_ev 2.162

PM7_Energy_Gap_ev 5.007

PM7_Global_Hardness_ev 2.5035

PM7_Global_Softness_ev 0.3994407829039345

PM7_Chemical_Potential_ev 0.3415

PM7_Electronigativity_ev -0.3415

PM7_Back_Donation_Energy_ev -0.625875

PM7_Electrophilicity_ev 0.02329184142200919

OPENEYE_Name (2~{S})-2-[[5-[methyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate

SMILES c1cc2c(cc1CN(c3ccc(s3)C(=O)NC(C(=O)[O-])CCC(=O)[O-])C)c(=O)[nH]c(n2)C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C

InChI 1/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/p-2/fC21H20N4O6S/h23-24H/q-2

InChI_3D 1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

AuxInfo 1/1/N:16,17,1,2,20,3,4,19,5,18,12,7,6,8,21,9,10,14,11,13,15,23,22,24,25,28,30,26,27,29,31,32/E:(26,27)(30,31)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;d4;s6;;s9;;;s12;;s7;s14;s19;s15s20;s11s12;s8d12;s13s21;s10s17s18;d11;d13;d14;d15;s14;s15;s9s10;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;/rC:0,1.0056,0;.8679,1.5135,0;-1.2253,-3.5442,0;-.9186,-2.5909,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;-2.2253,-3.5445,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.8104,-4.3554,0;-4.7412,-8.5114,0;-2.1748,-6.6637,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.156,-7.7004,0;-3.5709,-6.8895,0;-2.9858,-6.0786,0;3.4748,.0023,0;2.6012,1.5123,0;-2.4007,-5.2676,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-3.8052,-4.2542,0;-4.3315,-9.4236,0;-1.2626,-6.254,0;-5.736,-8.4101,0;-2.2761,-7.6586,0;-2.5404,-2.595,0;-.4337,1.2543,0;.8679,2.0135,0;-.9308,-3.9483,0;-.4433,-2.4356,0;.8677,-.9977,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7506,-7.993,0;-4.5615,-7.4079,0;-3.1654,-7.1821,0;-3.9764,-6.5969,0;-3.3913,-5.786,0;3.9078,-.2477,0;-1.9032,-5.3183,0;

Duplicates DB00293_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t1.sdf

Formula	C₂₁H₂₀N₄O₆S
MW	456.47
InChIKey	IVTVGDXNLFLDRM-ZRTVAJQYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.3681
PSA	180.93
MR	119.669
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.56653
PM7_Total_Energy_ev	-5544.64051
PM7_Electronic_Energy_ev	-45740.67189
PM7_Dipole_Debye	39.24526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.162
PM7_LUMO_Energy_ev	2.845
PM7_COSMO_Area_square_ang	426.58
PM7_COSMO_Volue_cubic_ang	515.21
PM7_Electron_Affinity_ev	-2.845
PM7_Ionization_Energy_ev	2.162
PM7_Energy_Gap_ev	5.007
PM7_Global_Hardness_ev	2.5035
PM7_Global_Softness_ev	0.3994407829039345
PM7_Chemical_Potential_ev	0.3415
PM7_Electronigativity_ev	-0.3415
PM7_Back_Donation_Energy_ev	-0.625875
PM7_Electrophilicity_ev	0.02329184142200919
OPENEYE_Name	(2~{S})-2-[[5-[methyl-[(2-methyl-4-oxo-3~{H}-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate
SMILES	c1cc2c(cc1CN(c3ccc(s3)C(=O)NC(C(=O)[O-])CCC(=O)[O-])C)c(=O)[nH]c(n2)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C
InChI	1/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/p-2/fC21H20N4O6S/h23-24H/q-2
InChI_3D	1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
AuxInfo	1/1/N:16,17,1,2,20,3,4,19,5,18,12,7,6,8,21,9,10,14,11,13,15,23,22,24,25,28,30,26,27,29,31,32/E:(26,27)(30,31)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;d4;s6;;s9;;;s12;;s7;s14;s19;s15s20;s11s12;s8d12;s13s21;s10s17s18;d11;d13;d14;d15;s14;s15;s9s10;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;/rC:0,1.0056,0;.8679,1.5135,0;-1.2253,-3.5442,0;-.9186,-2.5909,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;-2.2253,-3.5445,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.8104,-4.3554,0;-4.7412,-8.5114,0;-2.1748,-6.6637,0;4.3394,1.5082,0;-2.5973,-.5038,0;-.8653,-.5013,0;-4.156,-7.7004,0;-3.5709,-6.8895,0;-2.9858,-6.0786,0;3.4748,.0023,0;2.6012,1.5123,0;-2.4007,-5.2676,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-3.8052,-4.2542,0;-4.3315,-9.4236,0;-1.2626,-6.254,0;-5.736,-8.4101,0;-2.2761,-7.6586,0;-2.5404,-2.595,0;-.4337,1.2543,0;.8679,2.0135,0;-.9308,-3.9483,0;-.4433,-2.4356,0;.8677,-.9977,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-2.8467,-.9372,0;-2.348,-.0704,0;-3.0307,-.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7506,-7.993,0;-4.5615,-7.4079,0;-3.1654,-7.1821,0;-3.9764,-6.5969,0;-3.3913,-5.786,0;3.9078,-.2477,0;-1.9032,-5.3183,0;
Duplicates	DB00293_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t1.sdf