CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07132_t0 (6505)

Formula C₁₅H₁₄N₄O₂

MW 282.3

InChIKey KJDBLWKTHMHALD-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.8284

PSA 100.34

MR 81.0748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.00084

PM7_Total_Energy_ev -3364.40302

PM7_Electronic_Energy_ev -23426.54239

PM7_Dipole_Debye 10.05717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -2.234

PM7_COSMO_Area_square_ang 297.11

PM7_COSMO_Volue_cubic_ang 327.99

PM7_Electron_Affinity_ev 2.234

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 6.501

PM7_Global_Hardness_ev 3.2505

PM7_Global_Softness_ev 0.3076449776957391

PM7_Chemical_Potential_ev -5.4845

PM7_Electronigativity_ev 5.4845

PM7_Back_Donation_Energy_ev -0.812625

PM7_Electrophilicity_ev 4.626940509152438

OPENEYE_Name [2-oxo-3-[(1~{R})-1-(1~{H}-pyrrol-2-yl)ethyl]indol-5-yl]urea

SMILES c1cc([nH]c1)C(C2=c3cc(ccc3=NC2=O)NC(=O)N)C

Canonical_SMILES NC(=O)Nc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C

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/h2-8,17H,1H3,(H3,16,18,21)/f/h18H,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/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1

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:35cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;d8;s5d7;s6s8;s9;;;s4s9s14;d11s12;s3s4;s13;s10s13;d12;d13;s1;s2;s3;s5;s6;s7;s14;s14;s14;s15;s17;s18;s18;s19;/rC:4.497,-4.24,0;4.4957,-3.2385,0;3.5457,-4.5477,0;3.5435,-2.9279,0;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;2.0517,-1.5725,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.9538,-3.7412,0;-1.7292,-2.0025,0;-.8653,-.5013,0;4.2858,.5024,0;.0029,-2,0;4.9016,-4.5338,0;4.9002,-2.9445,0;3.392,-5.0235,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;3.4783,-1.1091,0;2.4538,-3.7427,0;-1.7284,-2.5025,0;-2.1625,-1.7531,0;-1.2987,-.2519,0;

Duplicates DB07132_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t0.sdf

Formula	C₁₅H₁₄N₄O₂
MW	282.3
InChIKey	KJDBLWKTHMHALD-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.8284
PSA	100.34
MR	81.0748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.00084
PM7_Total_Energy_ev	-3364.40302
PM7_Electronic_Energy_ev	-23426.54239
PM7_Dipole_Debye	10.05717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-2.234
PM7_COSMO_Area_square_ang	297.11
PM7_COSMO_Volue_cubic_ang	327.99
PM7_Electron_Affinity_ev	2.234
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	6.501
PM7_Global_Hardness_ev	3.2505
PM7_Global_Softness_ev	0.3076449776957391
PM7_Chemical_Potential_ev	-5.4845
PM7_Electronigativity_ev	5.4845
PM7_Back_Donation_Energy_ev	-0.812625
PM7_Electrophilicity_ev	4.626940509152438
OPENEYE_Name	[2-oxo-3-[(1~{R})-1-(1~{H}-pyrrol-2-yl)ethyl]indol-5-yl]urea
SMILES	c1cc([nH]c1)C(C2=c3cc(ccc3=NC2=O)NC(=O)N)C
Canonical_SMILES	NC(=O)Nc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C
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/h2-8,17H,1H3,(H3,16,18,21)/f/h18H,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/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1
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:35cCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s7;d8;s5d7;s6s8;s9;;;s4s9s14;d11s12;s3s4;s13;s10s13;d12;d13;s1;s2;s3;s5;s6;s7;s14;s14;s14;s15;s17;s18;s18;s19;/rC:4.497,-4.24,0;4.4957,-3.2385,0;3.5457,-4.5477,0;3.5435,-2.9279,0;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;2.0517,-1.5725,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.9538,-3.7412,0;-1.7292,-2.0025,0;-.8653,-.5013,0;4.2858,.5024,0;.0029,-2,0;4.9016,-4.5338,0;4.9002,-2.9445,0;3.392,-5.0235,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;1.8972,-1.097,0;2.2062,-2.0481,0;1.5762,-1.727,0;3.4783,-1.1091,0;2.4538,-3.7427,0;-1.7284,-2.5025,0;-2.1625,-1.7531,0;-1.2987,-.2519,0;
Duplicates	DB07132_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07132_t0.sdf