CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5850 (2527)

Formula C₁₈H₁₆N₂O₂

MW 292.34

InChIKey ISADADAHPHHLEM-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.6384

PSA 50.36

MR 89.1614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.07642

PM7_Total_Energy_ev -3389.24285

PM7_Electronic_Energy_ev -23452.83794

PM7_Dipole_Debye 4.70292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 323.14

PM7_COSMO_Volue_cubic_ang 347.24

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.7624130890052356

OPENEYE_Name 1-(2-methoxyphenyl)-3-(2-naphthyl)urea

SMILES c1ccc2cc(ccc2c1)NC(=O)Nc3ccccc3OC

Canonical_SMILES COc1ccccc1NC(=O)Nc1ccc2c(c1)cccc2

InChI 1/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21)

AuxInfo 1/1/N:18,1,2,3,4,5,6,8,10,7,9,11,12,13,14,15,16,17,19,20,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;;;s14s17;s15s17;d17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s20;/rC:;0,1.0057,0;8.6727,1.0145,0;8.6788,.0145,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.8065,1.5142,0;3.4748,.0022,0;7.8099,-.4909,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.9376,1.0088,0;6.9349,.0037,0;5.2056,1.0084,0;6.0737,-1.4991,0;4.3394,1.5081,0;6.0714,1.5086,0;5.2058,.0084,0;6.0705,-.4991,0;-.4327,-.2506,0;-.4337,1.2544,0;9.1049,1.2659,0;9.113,-.2335,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.8056,2.0142,0;3.9078,-.2479,0;7.813,-.9909,0;2.5999,2.0124,0;6.5737,-1.4975,0;5.5737,-1.5007,0;6.0753,-1.9991,0;4.3393,2.0081,0;6.0713,2.0086,0;

Duplicates ChEBI5850

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5850.sdf

Formula	C₁₈H₁₆N₂O₂
MW	292.34
InChIKey	ISADADAHPHHLEM-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.6384
PSA	50.36
MR	89.1614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.07642
PM7_Total_Energy_ev	-3389.24285
PM7_Electronic_Energy_ev	-23452.83794
PM7_Dipole_Debye	4.70292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	323.14
PM7_COSMO_Volue_cubic_ang	347.24
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.7624130890052356
OPENEYE_Name	1-(2-methoxyphenyl)-3-(2-naphthyl)urea
SMILES	c1ccc2cc(ccc2c1)NC(=O)Nc3ccccc3OC
Canonical_SMILES	COc1ccccc1NC(=O)Nc1ccc2c(c1)cccc2
InChI	1/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21)
AuxInfo	1/1/N:18,1,2,3,4,5,6,8,10,7,9,11,12,13,14,15,16,17,19,20,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;;;s14s17;s15s17;d17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s20;/rC:;0,1.0057,0;8.6727,1.0145,0;8.6788,.0145,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.8065,1.5142,0;3.4748,.0022,0;7.8099,-.4909,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.9376,1.0088,0;6.9349,.0037,0;5.2056,1.0084,0;6.0737,-1.4991,0;4.3394,1.5081,0;6.0714,1.5086,0;5.2058,.0084,0;6.0705,-.4991,0;-.4327,-.2506,0;-.4337,1.2544,0;9.1049,1.2659,0;9.113,-.2335,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.8056,2.0142,0;3.9078,-.2479,0;7.813,-.9909,0;2.5999,2.0124,0;6.5737,-1.4975,0;5.5737,-1.5007,0;6.0753,-1.9991,0;4.3393,2.0081,0;6.0713,2.0086,0;
Duplicates	ChEBI5850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5850.sdf