CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192596 (106152)

Formula C₂₈H₂₅ClN₂O₄

MW 488.97

InChIKey SOGXYMOVXABSPT-PUXXYCQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 7.5055

PSA 68.82

MR 137.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.1016

PM7_Total_Energy_ev -5595.63711

PM7_Electronic_Energy_ev -49113.80991

PM7_Dipole_Debye 3.64317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 494.61

PM7_COSMO_Volue_cubic_ang 582.38

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 2.568856843665421

OPENEYE_Name 1-(4-benzyloxyphenyl)-3-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]urea

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=O)NCc3c(cccc3Cl)Oc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Oc1cccc(c1CNC(=O)Nc1ccc(cc1)OCc1ccccc1)Cl

InChI 1/C28H25ClN2O4/c1-33-22-14-16-24(17-15-22)35-27-9-5-8-26(29)25(27)18-30-28(32)31-21-10-12-23(13-11-21)34-19-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3,(H2,30,31,32)/f/h30-31H

InChI_3D 1S/C28H25ClN2O4/c1-33-22-14-16-24(17-15-22)35-27-9-5-8-26(29)25(27)18-30-28(32)31-21-10-12-23(13-11-21)34-19-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3,(H2,30,31,32)

AuxInfo 1/1/N:26,1,2,3,4,5,6,16,9,7,8,10,11,14,15,12,13,27,28,17,19,21,22,20,18,24,23,25,35,30,29,31,33,34,32/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;;d12;s13;s4;d5s6;;s7d8;s12d13;s14d15;s10d11;s9d18;d16s18;;;s18;s17;s19s25;s25s27;d25;s20s23;s21s26;s22s28;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3481,11.5207,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;5.2112,11.0157,0;1.7395,4.013,0;.872,5.5155,0;8.4571,9.8832,0;7.5919,11.3871,0;9.3284,10.3845,0;8.4632,11.8884,0;3.4761,11.0207,0;0,2.0104,0;4.3391,9.5156,0;2.6071,5.5156,0;7.5933,10.3871,0;9.3358,11.3896,0;.866,4.5104,0;5.2111,10.0156,0;3.4672,10.0156,0;3.4731,7.0156,0;11.0679,11.387,0;4.3391,8.5156,0;0,3.0104,0;3.4731,6.0156,0;4.3391,7.5156,0;2.6071,7.5156,0;6.0764,9.5143,0;10.2026,11.8883,0;0,4.0104,0;2.5997,9.5182,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3503,12.0207,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;5.6449,11.2644,0;1.7409,3.513,0;.4397,5.7668,0;8.4556,9.3832,0;7.1589,11.6371,0;9.7603,10.1326,0;8.4624,12.3884,0;3.0445,11.2733,0;10.8172,10.9544,0;11.3185,11.8197,0;11.5005,11.1364,0;3.8391,8.5156,0;4.8391,8.5156,0;-.5,3.0104,0;.5,3.0104,0;3.9061,5.7656,0;4.7721,7.2656,0;

Duplicates ChEBI192596

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192596.sdf

Formula	C₂₈H₂₅ClN₂O₄
MW	488.97
InChIKey	SOGXYMOVXABSPT-PUXXYCQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	7.5055
PSA	68.82
MR	137.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.1016
PM7_Total_Energy_ev	-5595.63711
PM7_Electronic_Energy_ev	-49113.80991
PM7_Dipole_Debye	3.64317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	494.61
PM7_COSMO_Volue_cubic_ang	582.38
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	2.568856843665421
OPENEYE_Name	1-(4-benzyloxyphenyl)-3-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]urea
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=O)NCc3c(cccc3Cl)Oc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Oc1cccc(c1CNC(=O)Nc1ccc(cc1)OCc1ccccc1)Cl
InChI	1/C28H25ClN2O4/c1-33-22-14-16-24(17-15-22)35-27-9-5-8-26(29)25(27)18-30-28(32)31-21-10-12-23(13-11-21)34-19-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3,(H2,30,31,32)/f/h30-31H
InChI_3D	1S/C28H25ClN2O4/c1-33-22-14-16-24(17-15-22)35-27-9-5-8-26(29)25(27)18-30-28(32)31-21-10-12-23(13-11-21)34-19-20-6-3-2-4-7-20/h2-17H,18-19H2,1H3,(H2,30,31,32)
AuxInfo	1/1/N:26,1,2,3,4,5,6,16,9,7,8,10,11,14,15,12,13,27,28,17,19,21,22,20,18,24,23,25,35,30,29,31,33,34,32/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;;d12;s13;s4;d5s6;;s7d8;s12d13;s14d15;s10d11;s9d18;d16s18;;;s18;s17;s19s25;s25s27;d25;s20s23;s21s26;s22s28;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3481,11.5207,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;5.2112,11.0157,0;1.7395,4.013,0;.872,5.5155,0;8.4571,9.8832,0;7.5919,11.3871,0;9.3284,10.3845,0;8.4632,11.8884,0;3.4761,11.0207,0;0,2.0104,0;4.3391,9.5156,0;2.6071,5.5156,0;7.5933,10.3871,0;9.3358,11.3896,0;.866,4.5104,0;5.2111,10.0156,0;3.4672,10.0156,0;3.4731,7.0156,0;11.0679,11.387,0;4.3391,8.5156,0;0,3.0104,0;3.4731,6.0156,0;4.3391,7.5156,0;2.6071,7.5156,0;6.0764,9.5143,0;10.2026,11.8883,0;0,4.0104,0;2.5997,9.5182,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3503,12.0207,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;5.6449,11.2644,0;1.7409,3.513,0;.4397,5.7668,0;8.4556,9.3832,0;7.1589,11.6371,0;9.7603,10.1326,0;8.4624,12.3884,0;3.0445,11.2733,0;10.8172,10.9544,0;11.3185,11.8197,0;11.5005,11.1364,0;3.8391,8.5156,0;4.8391,8.5156,0;-.5,3.0104,0;.5,3.0104,0;3.9061,5.7656,0;4.7721,7.2656,0;
Duplicates	ChEBI192596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192596.sdf