CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02275_p0_t0 (2536)

Formula C₁₃H₁₅N₃O₃

MW 261.28

InChIKey MONOYMGQJZJGBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.4715

PSA 92.83

MR 76.5584

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.76452

PM7_Total_Energy_ev -3241.79865

PM7_Electronic_Energy_ev -21072.32591

PM7_Dipole_Debye 6.13845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.023

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 285.17

PM7_COSMO_Volue_cubic_ang 313.57

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 10.023

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 3.0625401241172696

OPENEYE_Name 2-[(4~{S})-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4~{H}-imidazol-1-yl]acetaldehyde

SMILES C1=CC(C=CC1=O)CC2C(=O)N(C(=N2)CN)CC=O

Canonical_SMILES O=CCN1C(=N[C@H](C1=O)C[C@@H]1C=CC(=O)C=C1)CN

InChI 1/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2

InChI_3D 1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1

AuxInfo 1/0/N:3,4,1,2,12,8,13,11,9,5,10,7,6,16,14,15,19,17,18/E:(1,2)(3,4)/rA:34cCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s3s4;s6;s7;s8;s9s10;d7s10;s6s7s12;s11;d5;d6;d8;s1;s2;s3;s4;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;/rC:-5.187,-.8951,0;-4.7142,.7744,0;-4.2256,-1.1703,0;-3.7454,.5062,0;-5.4349,.0737,0;;1.3131,.9519,0;2.1751,-1.6194,0;-3.5048,-.4697,0;-.3065,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;-1.9057,.2411,0;.5007,1.5426,0;1.0014,0,0;3.216,1.5674,0;-6.3975,.3448,0;-.5889,-.8082,0;1.7673,-2.5325,0;-5.5455,-1.2436,0;-4.8381,1.2588,0;-4.1037,-1.6553,0;-3.3869,.8548,0;2.6724,-1.5677,0;-3.2247,-.8838,0;-.5571,1.3846,0;2.1107,1.7354,0;2.4184,.7839,0;1.1834,-1.1031,0;1.9931,-.5163,0;-2.1087,.698,0;-1.7026,-.2158,0;3.3206,2.0563,0;3.5872,1.2324,0;

Duplicates DB02275_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t0.sdf

Formula	C₁₃H₁₅N₃O₃
MW	261.28
InChIKey	MONOYMGQJZJGBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.4715
PSA	92.83
MR	76.5584
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.76452
PM7_Total_Energy_ev	-3241.79865
PM7_Electronic_Energy_ev	-21072.32591
PM7_Dipole_Debye	6.13845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.023
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	285.17
PM7_COSMO_Volue_cubic_ang	313.57
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	10.023
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	3.0625401241172696
OPENEYE_Name	2-[(4~{S})-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4~{H}-imidazol-1-yl]acetaldehyde
SMILES	C1=CC(C=CC1=O)CC2C(=O)N(C(=N2)CN)CC=O
Canonical_SMILES	O=CCN1C(=N[C@H](C1=O)C[C@@H]1C=CC(=O)C=C1)CN
InChI	1/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2
InChI_3D	1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m0/s1
AuxInfo	1/0/N:3,4,1,2,12,8,13,11,9,5,10,7,6,16,14,15,19,17,18/E:(1,2)(3,4)/rA:34cCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s3s4;s6;s7;s8;s9s10;d7s10;s6s7s12;s11;d5;d6;d8;s1;s2;s3;s4;s8;s9;s10;s11;s11;s12;s12;s13;s13;s16;s16;/rC:-5.187,-.8951,0;-4.7142,.7744,0;-4.2256,-1.1703,0;-3.7454,.5062,0;-5.4349,.0737,0;;1.3131,.9519,0;2.1751,-1.6194,0;-3.5048,-.4697,0;-.3065,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;-1.9057,.2411,0;.5007,1.5426,0;1.0014,0,0;3.216,1.5674,0;-6.3975,.3448,0;-.5889,-.8082,0;1.7673,-2.5325,0;-5.5455,-1.2436,0;-4.8381,1.2588,0;-4.1037,-1.6553,0;-3.3869,.8548,0;2.6724,-1.5677,0;-3.2247,-.8838,0;-.5571,1.3846,0;2.1107,1.7354,0;2.4184,.7839,0;1.1834,-1.1031,0;1.9931,-.5163,0;-2.1087,.698,0;-1.7026,-.2158,0;3.3206,2.0563,0;3.5872,1.2324,0;
Duplicates	DB02275_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02275_p0_t0.sdf