CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04322_t1 (4632)

Formula C₂₁H₂₃N₅O₆

MW 441.44

InChIKey ZUQBAQVRAURMCL-HMFIWCRTNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.53

logP 1.727

PSA 187.5

MR 119.031

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.03152

PM7_Total_Energy_ev -5595.271

PM7_Electronic_Energy_ev -44418.07631

PM7_Dipole_Debye 56.85727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.839

PM7_LUMO_Energy_ev 2.544

PM7_COSMO_Area_square_ang 441.87

PM7_COSMO_Volue_cubic_ang 503.81

PM7_Electron_Affinity_ev -2.544

PM7_Ionization_Energy_ev 1.839

PM7_Energy_Gap_ev 4.383

PM7_Global_Hardness_ev 2.1915

PM7_Global_Softness_ev 0.4563084645220169

PM7_Chemical_Potential_ev 0.3525

PM7_Electronigativity_ev -0.3525

PM7_Back_Donation_Energy_ev -0.547875

PM7_Electrophilicity_ev 0.02834958932238193

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

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])CCC2Cc3c(nc([nH]c3=O)N)NC2

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@@H]1CNc2c(C1)c(=O)[nH]c(n2)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)/p-2/fC21H23N5O6/h23-24,26H,22H2/q-2

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:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;s7;;s14s15;s6;s12;s16s17;s18;s13s20;s9s10;s8d10;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;s22;s24;s25;s25;s26;/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;-3.9085,1.2522,0;-.8711,-1.0011,0;-4.3394,-1.0034,0;-4.7735,-.254,0;1.1762,8.0375,0;

Duplicates DB04322_t1;DB12769_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t1.sdf

Formula	C₂₁H₂₃N₅O₆
MW	441.44
InChIKey	ZUQBAQVRAURMCL-HMFIWCRTNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.53
logP	1.727
PSA	187.5
MR	119.031
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.03152
PM7_Total_Energy_ev	-5595.271
PM7_Electronic_Energy_ev	-44418.07631
PM7_Dipole_Debye	56.85727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.839
PM7_LUMO_Energy_ev	2.544
PM7_COSMO_Area_square_ang	441.87
PM7_COSMO_Volue_cubic_ang	503.81
PM7_Electron_Affinity_ev	-2.544
PM7_Ionization_Energy_ev	1.839
PM7_Energy_Gap_ev	4.383
PM7_Global_Hardness_ev	2.1915
PM7_Global_Softness_ev	0.4563084645220169
PM7_Chemical_Potential_ev	0.3525
PM7_Electronigativity_ev	-0.3525
PM7_Back_Donation_Energy_ev	-0.547875
PM7_Electrophilicity_ev	0.02834958932238193
OPENEYE_Name	(2~{S})-2-[[4-[2-[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])CCC2Cc3c(nc([nH]c3=O)N)NC2
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@@H]1CNc2c(C1)c(=O)[nH]c(n2)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)/p-2/fC21H23N5O6/h23-24,26H,22H2/q-2
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:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;s7;;s14s15;s6;s12;s16s17;s18;s13s20;s9s10;s8d10;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;s22;s24;s25;s25;s26;/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;-3.9085,1.2522,0;-.8711,-1.0011,0;-4.3394,-1.0034,0;-4.7735,-.254,0;1.1762,8.0375,0;
Duplicates	DB04322_t1;DB12769_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04322_t1.sdf