CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04322_t0 (4631)

Formula C₂₁H₂₅N₅O₆

MW 443.46

InChIKey ZUQBAQVRAURMCL-IUOAOLFTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.89

logP 1.727

PSA 187.5

MR 119.031

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.65209

PM7_Total_Energy_ev -5620.60713

PM7_Electronic_Energy_ev -45755.46341

PM7_Dipole_Debye 11.30337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 437.82

PM7_COSMO_Volue_cubic_ang 515.85

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.5093832637011553

OPENEYE_Name (2~{S})-2-[[4-[2-[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-1~{H}-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)CCC2Cc3c([nH]c(nc3=O)N)NC2

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@@H]1CNc2c(C1)c(=O)nc([nH]2)N

InChI 1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/f/h23-25,27,31H,22H2

InChI_3D 1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1

AuxInfo 1/1/N:17,19,3,4,1,2,20,18,14,15,6,16,5,7,21,12,8,11,9,13,10,25,24,26,23,22,29,31,28,27,30,32/E:(3,4)(5,6)(27,28)(31,32)/F:17,19,3,4,1,2,20,18,14,15,6,16,5,7,21,12,8,11,9,13,10,25,24,26,23,22,31,29,28,27,32,30/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;s7;;s14s15;s6;s12;s16s17;s18;s13s20;s9d10;s8s10;s8s15;s10;s11s21;d9;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s25;s26;s31;s32;/rC:2.6142,5.6543,0;.9839,6.2478,0;2.2704,4.7098,0;.64,5.3033,0;1.9693,6.4186,0;1.2815,4.5295,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;2.3114,7.3582,0;3.037,11.883,0;1.071,9.4061,0;-.8736,1.5102,0;;-.0013,1.0057,0;.9394,3.5898,0;2.6949,10.9433,0;.5974,2.6501,0;2.3528,10.0037,0;2.0107,9.064,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;1.6686,8.1243,0;-2.6069,2.5113,0;3.2962,7.5318,0;2.3942,12.6491,0;.3049,8.7633,0;4.0218,12.0566,0;.8975,10.3909,0;3.1065,5.7418,0;.6631,6.6314,0;2.5929,4.3277,0;.1474,5.218,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;.4912,.9192,0;1.4093,3.4187,0;.4696,3.7608,0;2.225,11.1144,0;3.1647,10.7723,0;.1275,2.8212,0;1.0672,2.4791,0;1.883,10.1747,0;2.8226,9.8326,0;2.4805,8.8929,0;-2.6071,-1,0;-.8711,-1.0011,0;-4.3394,-1.0034,0;-4.7735,-.254,0;1.1762,8.0375,0;4.1928,12.5264,0;.4276,10.5619,0;

Duplicates DB04322_t0;DB12769_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t0.sdf

Formula	C₂₁H₂₅N₅O₆
MW	443.46
InChIKey	ZUQBAQVRAURMCL-IUOAOLFTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.89
logP	1.727
PSA	187.5
MR	119.031
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.65209
PM7_Total_Energy_ev	-5620.60713
PM7_Electronic_Energy_ev	-45755.46341
PM7_Dipole_Debye	11.30337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	437.82
PM7_COSMO_Volue_cubic_ang	515.85
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.5093832637011553
OPENEYE_Name	(2~{S})-2-[[4-[2-[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-1~{H}-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)CCC2Cc3c([nH]c(nc3=O)N)NC2
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@@H]1CNc2c(C1)c(=O)nc([nH]2)N
InChI	1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/f/h23-25,27,31H,22H2
InChI_3D	1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1
AuxInfo	1/1/N:17,19,3,4,1,2,20,18,14,15,6,16,5,7,21,12,8,11,9,13,10,25,24,26,23,22,29,31,28,27,30,32/E:(3,4)(5,6)(27,28)(31,32)/F:17,19,3,4,1,2,20,18,14,15,6,16,5,7,21,12,8,11,9,13,10,25,24,26,23,22,31,29,28,27,32,30/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;s7;;s14s15;s6;s12;s16s17;s18;s13s20;s9d10;s8s10;s8s15;s10;s11s21;d9;d11;d12;d13;s12;s13;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s25;s26;s31;s32;/rC:2.6142,5.6543,0;.9839,6.2478,0;2.2704,4.7098,0;.64,5.3033,0;1.9693,6.4186,0;1.2815,4.5295,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;2.3114,7.3582,0;3.037,11.883,0;1.071,9.4061,0;-.8736,1.5102,0;;-.0013,1.0057,0;.9394,3.5898,0;2.6949,10.9433,0;.5974,2.6501,0;2.3528,10.0037,0;2.0107,9.064,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;1.6686,8.1243,0;-2.6069,2.5113,0;3.2962,7.5318,0;2.3942,12.6491,0;.3049,8.7633,0;4.0218,12.0566,0;.8975,10.3909,0;3.1065,5.7418,0;.6631,6.6314,0;2.5929,4.3277,0;.1474,5.218,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;.4912,.9192,0;1.4093,3.4187,0;.4696,3.7608,0;2.225,11.1144,0;3.1647,10.7723,0;.1275,2.8212,0;1.0672,2.4791,0;1.883,10.1747,0;2.8226,9.8326,0;2.4805,8.8929,0;-2.6071,-1,0;-.8711,-1.0011,0;-4.3394,-1.0034,0;-4.7735,-.254,0;1.1762,8.0375,0;4.1928,12.5264,0;.4276,10.5619,0;
Duplicates	DB04322_t0;DB12769_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t0.sdf