CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4641 (1855)

Formula C₁₃H₁₄N₄O

MW 242.28

InChIKey KSPIHGBHKVISFI-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.2676

PSA 65.19

MR 70.7668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.96726

PM7_Total_Energy_ev -2823.57771

PM7_Electronic_Energy_ev -17703.47072

PM7_Dipole_Debye 2.54386

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 284.31

PM7_COSMO_Volue_cubic_ang 292.33

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.314093670564311

OPENEYE_Name 1,3-dianilinourea

SMILES c1ccc(cc1)NNC(=O)NNc2ccccc2

Canonical_SMILES O=C(NNc1ccccc1)NNc1ccccc1

InChI 1/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s13s14;s13s15;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;/rC:;-4.3391,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,8.0181,0;-4.342,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,7.5155,0;-3.4715,6.013,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-4.7721,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,8.5181,0;-4.7754,6.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,7.7668,0;-3.473,5.513,0;.433,3.2604,0;-1.299,6.2604,0;-1.299,3.2604,0;-2.1651,4.7604,0;

Duplicates ChEBI4641

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4641.sdf

Formula	C₁₃H₁₄N₄O
MW	242.28
InChIKey	KSPIHGBHKVISFI-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.2676
PSA	65.19
MR	70.7668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.96726
PM7_Total_Energy_ev	-2823.57771
PM7_Electronic_Energy_ev	-17703.47072
PM7_Dipole_Debye	2.54386
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	284.31
PM7_COSMO_Volue_cubic_ang	292.33
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.314093670564311
OPENEYE_Name	1,3-dianilinourea
SMILES	c1ccc(cc1)NNC(=O)NNc2ccccc2
Canonical_SMILES	O=C(NNc1ccccc1)NNc1ccccc1
InChI	1/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s13s14;s13s15;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;/rC:;-4.3391,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,8.0181,0;-4.342,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,7.5155,0;-3.4715,6.013,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,6.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-4.7721,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,8.5181,0;-4.7754,6.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,7.7668,0;-3.473,5.513,0;.433,3.2604,0;-1.299,6.2604,0;-1.299,3.2604,0;-2.1651,4.7604,0;
Duplicates	ChEBI4641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4641.sdf