CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3258 (1149)

Formula C₂₄H₂₃N₅O₆

MW 477.48

InChIKey LTKHPMDRMUCUEB-NLOFQZCJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.18

logP 2.165

PSA 178.71

MR 129.006

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.46392

PM7_Total_Energy_ev -5960.40421

PM7_Electronic_Energy_ev -51445.92249

PM7_Dipole_Debye 6.72209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 468.18

PM7_COSMO_Volue_cubic_ang 549.49

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.626203832304527

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

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)/f/h26,28,30,34H,25H2

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:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,24,18,17,15,19,16,27,28,25,26,29,32,34,31,30,33,35/E:(4,5)(6,7)(30,31)(34,35)/F:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,24,18,17,15,19,16,27,28,25,26,29,34,32,31,30,35,33/E:(4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s19s23;s13d16;s15s16;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;s26;s27;s27;s28;s34;s35;/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;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.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;4.7725,1.2583,0;4.3392,2.0082,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;

Duplicates ChEBI3258

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3258.sdf

Formula	C₂₄H₂₃N₅O₆
MW	477.48
InChIKey	LTKHPMDRMUCUEB-NLOFQZCJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.18
logP	2.165
PSA	178.71
MR	129.006
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.46392
PM7_Total_Energy_ev	-5960.40421
PM7_Electronic_Energy_ev	-51445.92249
PM7_Dipole_Debye	6.72209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	468.18
PM7_COSMO_Volue_cubic_ang	549.49
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.626203832304527
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-3~{H}-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
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)/f/h26,28,30,34H,25H2
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:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,24,18,17,15,19,16,27,28,25,26,29,32,34,31,30,33,35/E:(4,5)(6,7)(30,31)(34,35)/F:1,2,5,3,4,7,8,6,23,22,20,9,21,12,11,14,10,13,24,18,17,15,19,16,27,28,25,26,29,34,32,31,30,35,33/E:(4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s9;s3d4;s5d9;s6d10;s7d8;s10;;s11;;;s2;s12;s18;s22;s19s23;s13d16;s15s16;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;s26;s27;s27;s28;s34;s35;/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;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.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;4.7725,1.2583,0;4.3392,2.0082,0;-.4253,-5.261,0;-2.7181,-9.5144,0;1.1448,-7.3748,0;
Duplicates	ChEBI3258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3258.sdf