CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03223_p0 (3495)

Formula C₁₃H₂₄N₅O₃

MW 298.36

InChIKey FOOBQHKMWYGHCE-XHDAOLQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.11

logP 0.2574

PSA 135.09

MR 76.7367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.06181

PM7_Total_Energy_ev -3731.81208

PM7_Electronic_Energy_ev -29268.02406

PM7_Dipole_Debye 7.76891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.329

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 304.07

PM7_COSMO_Volue_cubic_ang 376.47

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 12.329

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -8.121

PM7_Electronigativity_ev 8.121

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 7.8363404230038025

OPENEYE_Name [(1~{S})-3-[4-[(2~{S})-2-amino-2-carboxy-ethyl]-1~{H}-imidazol-2-yl]-1-carbamoyl-propyl]-trimethyl-ammonium

SMILES c1c(nc([nH]1)CCC(C(=O)N)[N+](C)(C)C)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)N

InChI 1/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/fC13H24N5O3/h16,20H,15H2/q+1

InChI_3D 1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1

AuxInfo 1/2/N:6,7,8,11,10,9,1,2,13,12,3,4,5,17,16,15,14,18,19,20,21/E:(1,2,3)(20,21)/F:6,7,8,11,10,9,1,2,13,12,3,4,5,17,16,15,14,18,19,21,20/E:(1,2,3)/CRV:18+1,21-1/rA:45cCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s2;s3;s10;s4s11;s5s9;s2d3;s1s3;s4;s13;s6s7s8s12;d4;d5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s17;s17;s21;/rC:;.3065,-.9519,0;1.6196,0,0;4.7818,-.0282,0;-.063,-3.1572,0;3.8585,2.8262,0;3.2148,1.567,0;5.1177,2.1825,0;-.2824,-1.7601,0;2.5711,.3078,0;3.5225,.6155,0;4.474,.9233,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;5.7596,-.2374,0;-1.4601,-3.3766,0;4.1662,1.8747,0;4.1116,-.7705,0;-.1688,-4.1516,0;.8511,-2.7517,0;-.4756,.1543,0;4.3342,2.9801,0;3.3828,2.6723,0;3.7046,3.3019,0;3.0609,2.0427,0;3.3687,1.0912,0;2.739,1.4131,0;5.2716,1.7067,0;4.9638,2.6582,0;5.5934,2.3364,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.7249,-.168,0;2.4172,.7835,0;3.6764,.1398,0;3.3687,1.0912,0;4.9497,1.0771,0;-1.2753,-2.2739,0;.8064,1.0907,0;6.0947,.1337,0;5.9135,-.7131,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;

Duplicates DB03223_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p0.sdf

Formula	C₁₃H₂₄N₅O₃
MW	298.36
InChIKey	FOOBQHKMWYGHCE-XHDAOLQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.11
logP	0.2574
PSA	135.09
MR	76.7367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.06181
PM7_Total_Energy_ev	-3731.81208
PM7_Electronic_Energy_ev	-29268.02406
PM7_Dipole_Debye	7.76891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.329
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	304.07
PM7_COSMO_Volue_cubic_ang	376.47
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	12.329
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-8.121
PM7_Electronigativity_ev	8.121
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	7.8363404230038025
OPENEYE_Name	[(1~{S})-3-[4-[(2~{S})-2-amino-2-carboxy-ethyl]-1~{H}-imidazol-2-yl]-1-carbamoyl-propyl]-trimethyl-ammonium
SMILES	c1c(nc([nH]1)CCC(C(=O)N)[N+](C)(C)C)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)N
InChI	1/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/fC13H24N5O3/h16,20H,15H2/q+1
InChI_3D	1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1
AuxInfo	1/2/N:6,7,8,11,10,9,1,2,13,12,3,4,5,17,16,15,14,18,19,20,21/E:(1,2,3)(20,21)/F:6,7,8,11,10,9,1,2,13,12,3,4,5,17,16,15,14,18,19,21,20/E:(1,2,3)/CRV:18+1,21-1/rA:45cCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s2;s3;s10;s4s11;s5s9;s2d3;s1s3;s4;s13;s6s7s8s12;d4;d5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s17;s17;s21;/rC:;.3065,-.9519,0;1.6196,0,0;4.7818,-.0282,0;-.063,-3.1572,0;3.8585,2.8262,0;3.2148,1.567,0;5.1177,2.1825,0;-.2824,-1.7601,0;2.5711,.3078,0;3.5225,.6155,0;4.474,.9233,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;5.7596,-.2374,0;-1.4601,-3.3766,0;4.1662,1.8747,0;4.1116,-.7705,0;-.1688,-4.1516,0;.8511,-2.7517,0;-.4756,.1543,0;4.3342,2.9801,0;3.3828,2.6723,0;3.7046,3.3019,0;3.0609,2.0427,0;3.3687,1.0912,0;2.739,1.4131,0;5.2716,1.7067,0;4.9638,2.6582,0;5.5934,2.3364,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.7249,-.168,0;2.4172,.7835,0;3.6764,.1398,0;3.3687,1.0912,0;4.9497,1.0771,0;-1.2753,-2.2739,0;.8064,1.0907,0;6.0947,.1337,0;5.9135,-.7131,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;1.2552,-3.0461,0;
Duplicates	DB03223_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03223_p0.sdf