CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00293_t0 (254)

Formula C₂₁H₂₂N₄O₆S

MW 458.49

InChIKey IVTVGDXNLFLDRM-ILMKXRQENA-N

Entry_Date 2023-09-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.3681

PSA 180.93

MR 119.669

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.23746

PM7_Total_Energy_ev -5570.26185

PM7_Electronic_Energy_ev -48479.63103

PM7_Dipole_Debye 9.06233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 413.56

PM7_COSMO_Volue_cubic_ang 518.17

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 2.893515627109491

OPENEYE_Name (2~{S})-2-[[5-[methyl-[(2-methyl-4-oxo-1~{H}-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid

SMILES c1cc2c(cc1CN(c3ccc(s3)C(=O)NC(C(=O)O)CCC(=O)O)C)c(=O)nc([nH]2)C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)nc([nH]2)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)/f/h22,24,26,30H

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:16,17,1,2,20,3,4,19,5,18,12,7,6,8,21,9,10,14,11,13,15,23,22,24,25,30,28,26,27,31,29,32/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;d4;s6;;s9;;;s12;;s7;s14;s19;s15s20;s11d12;s8s12;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;s23;s24;s30;s31;/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;2.5998,2.0123,0;-1.9032,-5.3183,0;-6.0286,-8.8156,0;-1.8706,-7.9511,0;

Duplicates DB00293_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t0.sdf

Formula	C₂₁H₂₂N₄O₆S
MW	458.49
InChIKey	IVTVGDXNLFLDRM-ILMKXRQENA-N
Entry_Date	2023-09-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.3681
PSA	180.93
MR	119.669
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.23746
PM7_Total_Energy_ev	-5570.26185
PM7_Electronic_Energy_ev	-48479.63103
PM7_Dipole_Debye	9.06233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	413.56
PM7_COSMO_Volue_cubic_ang	518.17
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	2.893515627109491
OPENEYE_Name	(2~{S})-2-[[5-[methyl-[(2-methyl-4-oxo-1~{H}-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
SMILES	c1cc2c(cc1CN(c3ccc(s3)C(=O)NC(C(=O)O)CCC(=O)O)C)c(=O)nc([nH]2)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)nc([nH]2)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)/f/h22,24,26,30H
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:16,17,1,2,20,3,4,19,5,18,12,7,6,8,21,9,10,14,11,13,15,23,22,24,25,30,28,26,27,31,29,32/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;d4;s6;;s9;;;s12;;s7;s14;s19;s15s20;s11d12;s8s12;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;s23;s24;s30;s31;/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;2.5998,2.0123,0;-1.9032,-5.3183,0;-6.0286,-8.8156,0;-1.8706,-7.9511,0;
Duplicates	DB00293_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00293_t0.sdf