CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186191 (100739)

Formula C₂₅H₂₀N₂O

MW 364.45

InChIKey ZVWHURINXJWEER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 6.783

PSA 23.55

MR 115.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.40641

PM7_Total_Energy_ev -4006.88229

PM7_Electronic_Energy_ev -35405.5935

PM7_Dipole_Debye 3.50648

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 364.05

PM7_COSMO_Volue_cubic_ang 450.08

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.2202889423076924

OPENEYE_Name 1,1,3,3-tetraphenylurea

SMILES c1ccc(cc1)N(c2ccccc2)C(=O)N(c3ccccc3)c4ccccc4

Canonical_SMILES O=C(N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1

InChI 1/C25H20N2O/c28-25(26(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H

InChI_3D 1S/C25H20N2O/c28-25(26(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s21s22s25;s23s24s25;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-3.2566,4.8906,0;-1.7411,6.0156,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-2.392,5.3931,0;-3.2595,3.8906,0;-.8765,6.5181,0;-1.744,5.0156,0;4.1255,5.3906,0;3.258,6.8931,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,4.8905,0;-2.389,3.388,0;-.0059,6.0155,0;-.8734,4.513,0;3.255,4.888,0;2.3875,6.3905,0;0,2.0104,0;-1.5155,3.8854,0;0,5.0104,0;2.3816,5.3854,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;0,-.5,0;-3.6896,5.1406,0;-2.1741,6.2656,0;4.5556,6.6406,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,5.8931,0;-3.6929,3.6412,0;-.8772,7.0181,0;-2.1773,4.7662,0;4.5589,5.1412,0;3.2588,7.3931,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.1418,0;-2.3905,2.888,0;.4263,6.2668,0;-.8749,4.013,0;3.2565,4.388,0;1.9552,6.6418,0;

Duplicates ChEBI186191

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186191.sdf

Formula	C₂₅H₂₀N₂O
MW	364.45
InChIKey	ZVWHURINXJWEER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	6.783
PSA	23.55
MR	115.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.40641
PM7_Total_Energy_ev	-4006.88229
PM7_Electronic_Energy_ev	-35405.5935
PM7_Dipole_Debye	3.50648
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	364.05
PM7_COSMO_Volue_cubic_ang	450.08
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.2202889423076924
OPENEYE_Name	1,1,3,3-tetraphenylurea
SMILES	c1ccc(cc1)N(c2ccccc2)C(=O)N(c3ccccc3)c4ccccc4
Canonical_SMILES	O=C(N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChI	1/C25H20N2O/c28-25(26(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChI_3D	1S/C25H20N2O/c28-25(26(21-13-5-1-6-14-21)22-15-7-2-8-16-22)27(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)(26,27)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s21s22s25;s23s24s25;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-3.2566,4.8906,0;-1.7411,6.0156,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-2.392,5.3931,0;-3.2595,3.8906,0;-.8765,6.5181,0;-1.744,5.0156,0;4.1255,5.3906,0;3.258,6.8931,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,4.8905,0;-2.389,3.388,0;-.0059,6.0155,0;-.8734,4.513,0;3.255,4.888,0;2.3875,6.3905,0;0,2.0104,0;-1.5155,3.8854,0;0,5.0104,0;2.3816,5.3854,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;0,-.5,0;-3.6896,5.1406,0;-2.1741,6.2656,0;4.5556,6.6406,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,5.8931,0;-3.6929,3.6412,0;-.8772,7.0181,0;-2.1773,4.7662,0;4.5589,5.1412,0;3.2588,7.3931,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.1418,0;-2.3905,2.888,0;.4263,6.2668,0;-.8749,4.013,0;3.2565,4.388,0;1.9552,6.6418,0;
Duplicates	ChEBI186191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186191.sdf