CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07132_t1 (6506)

Formula C₁₅H₁₄N₄O₂

MW 282.3

InChIKey DFURSNCTQGJRRX-ATPWUYHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 3.2994

PSA 100.01

MR 83.8985

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.81781

PM7_Total_Energy_ev -3366.66706

PM7_Electronic_Energy_ev -23276.09566

PM7_Dipole_Debye 6.84661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 292.29

PM7_COSMO_Volue_cubic_ang 321.96

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 2.906165690710673

OPENEYE_Name [(3~{Z})-2-oxo-3-[1-(1~{H}-pyrrol-2-yl)ethylidene]indolin-5-yl]urea

SMILES c1cc([nH]c1)C(=C2c3cc(ccc3NC2=O)NC(=O)N)C

Canonical_SMILES NC(=O)Nc1ccc2c(c1)/C(=C(/c1ccc[nH]1)C)/C(=O)N2

InChI 1/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/f/h18-19H,16H2

InChI_3D 1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-

AuxInfo 1/1/N:14,1,2,5,6,3,7,15,10,8,4,11,9,12,13,18,17,19,16,20,21/F:m/rA:35nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;s8;s5d7;s6d8;s9;;;s4w9s14;s11s12;s3s4;s13;s10s13;d12;d13;s1;s2;s3;s5;s6;s7;s14;s14;s14;s16;s17;s18;s18;s19;/rC:5.8257,-2.015,0;4.9577,-1.5154,0;5.6165,-2.9928,0;4.2126,-2.1848,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;-.8639,-1.5013,0;2.5653,-2.72,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.6221,-3.1022,0;-1.7292,-2.0025,0;-.8653,-.5013,0;4.2858,.5024,0;.0029,-2,0;6.2824,-1.8116,0;4.9053,-1.0182,0;5.9517,-3.3638,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.9369,-3.0546,0;2.1938,-2.3854,0;2.2307,-3.0915,0;2.8483,1.7924,0;4.3734,-3.5359,0;-1.7284,-2.5025,0;-2.1625,-1.7531,0;-1.2987,-.2519,0;

Duplicates DB07132_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t1.sdf

Formula	C₁₅H₁₄N₄O₂
MW	282.3
InChIKey	DFURSNCTQGJRRX-ATPWUYHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	3.2994
PSA	100.01
MR	83.8985
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.81781
PM7_Total_Energy_ev	-3366.66706
PM7_Electronic_Energy_ev	-23276.09566
PM7_Dipole_Debye	6.84661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	292.29
PM7_COSMO_Volue_cubic_ang	321.96
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	2.906165690710673
OPENEYE_Name	[(3~{Z})-2-oxo-3-[1-(1~{H}-pyrrol-2-yl)ethylidene]indolin-5-yl]urea
SMILES	c1cc([nH]c1)C(=C2c3cc(ccc3NC2=O)NC(=O)N)C
Canonical_SMILES	NC(=O)Nc1ccc2c(c1)/C(=C(/c1ccc[nH]1)C)/C(=O)N2
InChI	1/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/f/h18-19H,16H2
InChI_3D	1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
AuxInfo	1/1/N:14,1,2,5,6,3,7,15,10,8,4,11,9,12,13,18,17,19,16,20,21/F:m/rA:35nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;s8;s5d7;s6d8;s9;;;s4w9s14;s11s12;s3s4;s13;s10s13;d12;d13;s1;s2;s3;s5;s6;s7;s14;s14;s14;s16;s17;s18;s18;s19;/rC:5.8257,-2.015,0;4.9577,-1.5154,0;5.6165,-2.9928,0;4.2126,-2.1848,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;-.8639,-1.5013,0;2.5653,-2.72,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.6221,-3.1022,0;-1.7292,-2.0025,0;-.8653,-.5013,0;4.2858,.5024,0;.0029,-2,0;6.2824,-1.8116,0;4.9053,-1.0182,0;5.9517,-3.3638,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.9369,-3.0546,0;2.1938,-2.3854,0;2.2307,-3.0915,0;2.8483,1.7924,0;4.3734,-3.5359,0;-1.7284,-2.5025,0;-2.1625,-1.7531,0;-1.2987,-.2519,0;
Duplicates	DB07132_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t1.sdf