CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105855 (6103)

Formula C₁₆H₁₆N₂O₃

MW 284.31

InChIKey SDNVFCYWXDIEDO-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.9623

PSA 75.79

MR 79.5849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.6967

PM7_Total_Energy_ev -3437.19808

PM7_Electronic_Energy_ev -23217.24467

PM7_Dipole_Debye 2.46223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 318.54

PM7_COSMO_Volue_cubic_ang 345.94

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.7685069637883006

OPENEYE_Name 1-hydroxy-1-[(~{E})-3-(3-phenoxyphenyl)allyl]urea

SMILES c1ccc(cc1)Oc2cccc(c2)C=CCN(C(=O)N)O

Canonical_SMILES NC(=O)N(C/C=C/c1cccc(c1)Oc1ccccc1)O

InChI 1/C16H16N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-10,12,20H,11H2,(H2,17,19)/f/h17H2

InChI_3D 1S/C16H16N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-10,12,20H,11H2,(H2,17,19)/b7-5+

AuxInfo 1/1/N:1,2,3,4,14,5,13,6,7,8,16,9,10,11,12,15,17,18,19,20,21/E:(2,3)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;w13;;s14;s15;s15s16;d15;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-3.4782,2.7668,0;-6.077,2.2706,0;-4.3449,2.2681,0;-6.0755,3.2706,0;-5.2117,1.7693,0;-6.9437,1.7719,0;-5.2131,.7693,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.9094,4.0175,0;-3.0455,2.5162,0;-4.0956,1.8347,0;-4.5943,2.7015,0;-6.5082,3.5212,0;-5.6422,3.52,0;-4.7805,.5187,0;

Duplicates CHEMBL105855

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105855.sdf

Formula	C₁₆H₁₆N₂O₃
MW	284.31
InChIKey	SDNVFCYWXDIEDO-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.9623
PSA	75.79
MR	79.5849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.6967
PM7_Total_Energy_ev	-3437.19808
PM7_Electronic_Energy_ev	-23217.24467
PM7_Dipole_Debye	2.46223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	318.54
PM7_COSMO_Volue_cubic_ang	345.94
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.7685069637883006
OPENEYE_Name	1-hydroxy-1-[(~{E})-3-(3-phenoxyphenyl)allyl]urea
SMILES	c1ccc(cc1)Oc2cccc(c2)C=CCN(C(=O)N)O
Canonical_SMILES	NC(=O)N(C/C=C/c1cccc(c1)Oc1ccccc1)O
InChI	1/C16H16N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-10,12,20H,11H2,(H2,17,19)/f/h17H2
InChI_3D	1S/C16H16N2O3/c17-16(19)18(20)11-5-7-13-6-4-10-15(12-13)21-14-8-2-1-3-9-14/h1-10,12,20H,11H2,(H2,17,19)/b7-5+
AuxInfo	1/1/N:1,2,3,4,14,5,13,6,7,8,16,9,10,11,12,15,17,18,19,20,21/E:(2,3)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;w13;;s14;s15;s15s16;d15;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4767,3.7668,0;-3.4782,2.7668,0;-6.077,2.2706,0;-4.3449,2.2681,0;-6.0755,3.2706,0;-5.2117,1.7693,0;-6.9437,1.7719,0;-5.2131,.7693,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.9094,4.0175,0;-3.0455,2.5162,0;-4.0956,1.8347,0;-4.5943,2.7015,0;-6.5082,3.5212,0;-5.6422,3.52,0;-4.7805,.5187,0;
Duplicates	CHEMBL105855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105855.sdf