CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07949_t1 (7459)

Formula C₁₈H₁₂N₃O₄

MW 334.31

InChIKey JJUMCSISYPFHHL-TWCHGEJENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 2.2488

PSA 107.27

MR 96.3515

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.13203

PM7_Total_Energy_ev -4110.92792

PM7_Electronic_Energy_ev -29545.66438

PM7_Dipole_Debye 22.88619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.104

PM7_LUMO_Energy_ev 1.37

PM7_COSMO_Area_square_ang 334.31

PM7_COSMO_Volue_cubic_ang 369.85

PM7_Electron_Affinity_ev -1.37

PM7_Ionization_Energy_ev 5.104

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -1.867

PM7_Electronigativity_ev 1.867

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 0.538413500154464

OPENEYE_Name 2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxyacetate

SMILES c1cc2c(c([nH]c2cc1)O)C3=Nc4c(cccc4)C3=NOCC(=O)[O-]

Canonical_SMILES OC(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

InChI 1/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-8,20,24H,9H2,(H,22,23)/p-1/fC18H12N3O4/q-1

InChI_3D 1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-8,20,24H,9H2,(H,22,23)/b21-16+

AuxInfo 1/1/N:1,2,5,6,3,4,16,17,18,7,8,12,13,15,9,11,10,14,19,20,21,23,24,22,25/E:(22,23)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOOO-OHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s9;s8s10;d7;d8;d9;;d5s12;d6s13;s15;d10s13;s12s14;w11;s14;d15;s15;s18s21;s1;s2;s3;s4;s5;s6;s16;s17;s18;s18;s20;s22;/rC:;4.4955,-4.2335,0;.868,-.4978,0;4.7009,-3.2542,0;0,1.0058,0;3.5389,-4.5442,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0028,-1.2636,0;3.9606,-1.5749,0;1.736,1.0058,0;3.0027,-2.8931,0;3.2858,.5023,0;7.3014,-.2188,0;.868,1.5138,0;2.7876,-3.8756,0;6.4923,-.8065,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.7697,-.9873,0;4.2858,.5024,0;7.197,.7757,0;8.2149,-.6257,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;.8677,-.9978,0;5.1765,-3.1,0;-.4337,1.2545,0;3.4364,-5.0336,0;.868,2.0138,0;2.3121,-4.03,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB07949_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t1.sdf

Formula	C₁₈H₁₂N₃O₄
MW	334.31
InChIKey	JJUMCSISYPFHHL-TWCHGEJENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	2.2488
PSA	107.27
MR	96.3515
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.13203
PM7_Total_Energy_ev	-4110.92792
PM7_Electronic_Energy_ev	-29545.66438
PM7_Dipole_Debye	22.88619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.104
PM7_LUMO_Energy_ev	1.37
PM7_COSMO_Area_square_ang	334.31
PM7_COSMO_Volue_cubic_ang	369.85
PM7_Electron_Affinity_ev	-1.37
PM7_Ionization_Energy_ev	5.104
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-1.867
PM7_Electronigativity_ev	1.867
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	0.538413500154464
OPENEYE_Name	2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxyacetate
SMILES	c1cc2c(c([nH]c2cc1)O)C3=Nc4c(cccc4)C3=NOCC(=O)[O-]
Canonical_SMILES	OC(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
InChI	1/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-8,20,24H,9H2,(H,22,23)/p-1/fC18H12N3O4/q-1
InChI_3D	1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-8,20,24H,9H2,(H,22,23)/b21-16+
AuxInfo	1/1/N:1,2,5,6,3,4,16,17,18,7,8,12,13,15,9,11,10,14,19,20,21,23,24,22,25/E:(22,23)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNOOO-OHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s9;s8s10;d7;d8;d9;;d5s12;d6s13;s15;d10s13;s12s14;w11;s14;d15;s15;s18s21;s1;s2;s3;s4;s5;s6;s16;s17;s18;s18;s20;s22;/rC:;4.4955,-4.2335,0;.868,-.4978,0;4.7009,-3.2542,0;0,1.0058,0;3.5389,-4.5442,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0028,-1.2636,0;3.9606,-1.5749,0;1.736,1.0058,0;3.0027,-2.8931,0;3.2858,.5023,0;7.3014,-.2188,0;.868,1.5138,0;2.7876,-3.8756,0;6.4923,-.8065,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.7697,-.9873,0;4.2858,.5024,0;7.197,.7757,0;8.2149,-.6257,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;.8677,-.9978,0;5.1765,-3.1,0;-.4337,1.2545,0;3.4364,-5.0336,0;.868,2.0138,0;2.3121,-4.03,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB07949_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t1.sdf