CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07949_t0 (7458)

Formula C₁₈H₁₃N₃O₄

MW 335.32

InChIKey BFQRPTKOSYMPOL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 0.7773

PSA 100.68

MR 98.5778

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.20415

PM7_Total_Energy_ev -4121.21974

PM7_Electronic_Energy_ev -29767.15491

PM7_Dipole_Debye 6.84956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 334.61

PM7_COSMO_Volue_cubic_ang 370.07

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 3.6622120425996725

OPENEYE_Name 2-[(~{E})-[(2~{Z})-2-(2-oxo-7~{H}-indol-3-ylidene)-7~{H}-indol-3-ylidene]amino]oxyacetic acid

SMILES C1=CCC2=NC(=O)C(=C3C(=NOCC(=O)O)C4=CC=CCC4=N3)C2=C1

Canonical_SMILES OC(=O)CO/N=C/1C2=CC=CCC2=NC1=C1/C(=O)N=C2C1=CC=CC2

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/h1-6H,7-9H2,(H,22,23)/f/h22H

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/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+

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:1,2,5,6,3,4,16,17,18,7,8,12,13,15,9,11,10,14,19,20,21,24,23,22,25/rA:38nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7;w9;s8s10;s7;s8;s9;;s5s12;s6s13;s15;s10d13;d12s14;w11;d14;d15;s15;s18s21;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s24;/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;.5459,1.8962,0;1.1901,1.8962,0;2.5235,-4.3001,0;2.3244,-3.6873,0;6.1985,-.4019,0;6.7861,-1.211,0;8.6194,-.3319,0;

Duplicates DB07949_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t0.sdf

Formula	C₁₈H₁₃N₃O₄
MW	335.32
InChIKey	BFQRPTKOSYMPOL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	0.7773
PSA	100.68
MR	98.5778
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.20415
PM7_Total_Energy_ev	-4121.21974
PM7_Electronic_Energy_ev	-29767.15491
PM7_Dipole_Debye	6.84956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	334.61
PM7_COSMO_Volue_cubic_ang	370.07
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	3.6622120425996725
OPENEYE_Name	2-[(~{E})-[(2~{Z})-2-(2-oxo-7~{H}-indol-3-ylidene)-7~{H}-indol-3-ylidene]amino]oxyacetic acid
SMILES	C1=CCC2=NC(=O)C(=C3C(=NOCC(=O)O)C4=CC=CCC4=N3)C2=C1
Canonical_SMILES	OC(=O)CO/N=C/1C2=CC=CCC2=NC1=C1/C(=O)N=C2C1=CC=CC2
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/h1-6H,7-9H2,(H,22,23)/f/h22H
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/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
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:1,2,5,6,3,4,16,17,18,7,8,12,13,15,9,11,10,14,19,20,21,24,23,22,25/rA:38nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s7;w9;s8s10;s7;s8;s9;;s5s12;s6s13;s15;s10d13;d12s14;w11;d14;d15;s15;s18s21;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s24;/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;.5459,1.8962,0;1.1901,1.8962,0;2.5235,-4.3001,0;2.3244,-3.6873,0;6.1985,-.4019,0;6.7861,-1.211,0;8.6194,-.3319,0;
Duplicates	DB07949_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07949_t0.sdf