CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03541_t1 (3821)

Formula C₂₄H₂₁N₅O₆

MW 475.46

InChIKey LTKHPMDRMUCUEB-LZJAIONLNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.6

logP 2.165

PSA 178.71

MR 129.006

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.73447

PM7_Total_Energy_ev -5934.37053

PM7_Electronic_Energy_ev -49342.39081

PM7_Dipole_Debye 52.80563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.836

PM7_LUMO_Energy_ev 2.283

PM7_COSMO_Area_square_ang 470.26

PM7_COSMO_Volue_cubic_ang 542.79

PM7_Electron_Affinity_ev -2.283

PM7_Ionization_Energy_ev 1.836

PM7_Energy_Gap_ev 4.119

PM7_Global_Hardness_ev 2.0595

PM7_Global_Softness_ev 0.48555474629764506

PM7_Chemical_Potential_ev 0.2235

PM7_Electronigativity_ev -0.2235

PM7_Back_Donation_Energy_ev -0.514875

PM7_Electrophilicity_ev 0.01212727603787327

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioate

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)[O-])CCC(=O)[O-])Cc2ccc3c(c2)c(=O)[nH]c(n3)N

Canonical_SMILES C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)N

InChI 1/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/p-2/fC24H21N5O6/h26,28H,25H2/q-2

InChI_3D 1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1

AuxInfo 1/1/N:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,24,18,17,15,19,16,27,28,26,25,29,32,34,31,30,33,35/E:(4,5)(6,7)(30,31)(34,35)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s19s23;s15s16;s13d16;s16;s17s24;s14s20s21;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;4.9886,2.3834,0;5.4219,1.6335,0;-.4253,-5.261,0;

Duplicates DB03541_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03541_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03541_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03541_t1.sdf

Formula	C₂₄H₂₁N₅O₆
MW	475.46
InChIKey	LTKHPMDRMUCUEB-LZJAIONLNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.6
logP	2.165
PSA	178.71
MR	129.006
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.73447
PM7_Total_Energy_ev	-5934.37053
PM7_Electronic_Energy_ev	-49342.39081
PM7_Dipole_Debye	52.80563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.836
PM7_LUMO_Energy_ev	2.283
PM7_COSMO_Area_square_ang	470.26
PM7_COSMO_Volue_cubic_ang	542.79
PM7_Electron_Affinity_ev	-2.283
PM7_Ionization_Energy_ev	1.836
PM7_Energy_Gap_ev	4.119
PM7_Global_Hardness_ev	2.0595
PM7_Global_Softness_ev	0.48555474629764506
PM7_Chemical_Potential_ev	0.2235
PM7_Electronigativity_ev	-0.2235
PM7_Back_Donation_Energy_ev	-0.514875
PM7_Electrophilicity_ev	0.01212727603787327
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioate
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)[O-])CCC(=O)[O-])Cc2ccc3c(c2)c(=O)[nH]c(n3)N
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)[nH]c(n2)N
InChI	1/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/p-2/fC24H21N5O6/h26,28H,25H2/q-2
InChI_3D	1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
AuxInfo	1/1/N:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,24,18,17,15,19,16,27,28,26,25,29,32,34,31,30,33,35/E:(4,5)(6,7)(30,31)(34,35)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s19s23;s15s16;s13d16;s16;s17s24;s14s20s21;d15;d17;d18;d19;s18;s19;s1;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:-4.3309,.4937,0;-3.4641,-.0051,0;-2.5944,-3.5167,0;-.8594,-3.5142,0;0,1.0056,0;.8679,1.5135,0;-2.5959,-2.5115,0;-.8609,-2.509,0;.8679,-.4977,0;1.7371,0,0;-1.7262,-4.0129,0;;1.7358,1.0056,0;-1.7291,-2.0025,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7247,-5.0129,0;-1.8536,-8.5131,0;.1435,-6.5102,0;-2.5973,-.5038,0;-.8653,-.5013,0;-1.855,-7.5131,0;-1.8565,-6.5131,0;-.8565,-6.5117,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;-.858,-5.5117,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.59,-5.5142,0;-.9868,-9.0119,0;.6422,-5.6434,0;-2.7189,-9.0144,0;.6448,-7.3755,0;-4.7642,.743,0;-3.0267,-3.768,0;-.4264,-3.7642,0;-.4337,1.2543,0;.8679,2.0135,0;-3.03,-2.2634,0;-.4275,-2.2596,0;.8677,-.9977,0;-2.348,-.0704,0;-2.8467,-.9372,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.355,-7.5124,0;-2.355,-7.5139,0;-1.8572,-6.0131,0;-2.3565,-6.5139,0;-.8558,-7.0117,0;3.9078,-.2477,0;4.9886,2.3834,0;5.4219,1.6335,0;-.4253,-5.261,0;
Duplicates	DB03541_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03541_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03541_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03541_t1.sdf