CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187841 (102241)

Formula C₂₆H₂₈N₂O₃

MW 416.52

InChIKey JMLPLSJWSHVJLP-HUCVSMBFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 7

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 1

XLogP3 0

XLogP 5.87

logP 6.4352

PSA 81.42

MR 123.185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.46283

PM7_Total_Energy_ev -4830.37115

PM7_Electronic_Energy_ev -42659.43212

PM7_Dipole_Debye 5.34603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 434.54

PM7_COSMO_Volue_cubic_ang 530.62

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.806601923076923

OPENEYE_Name [3-(3-carbamoylphenyl)phenyl] ~{N}-(6-phenylhexyl)carbamate

SMILES c1ccc(cc1)CCCCCCNC(=O)Oc2cccc(c2)c3cccc(c3)C(=O)N

Canonical_SMILES O=C(Oc1cccc(c1)c1cccc(c1)C(=O)N)NCCCCCCc1ccccc1

InChI 1/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30)/f/h28H,27H2

InChI_3D 1S/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30)

AuxInfo 1/1/N:23,24,1,22,2,3,25,4,5,21,9,10,6,7,8,11,26,12,13,17,14,15,16,18,19,20,27,28,29,30,31/E:(5,6)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;s17;s21;s22;s23;s24;s25;s19;s20s26;d19;d20;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,15.0207,0;3.476,11.0156,0;1.7454,14.0207,0;3.4731,12.0156,0;2.613,15.5233,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,10.513,0;3.4805,14.0207,0;1.738,12.0155,0;2.61,13.5181,0;2.6085,12.5181,0;3.4864,15.0259,0;0,2.0104,0;1.7321,11.0104,0;4.3525,15.5259,0;.866,9.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;4.3525,16.5259,0;0,9.0104,0;5.2185,15.0259,0;1.7321,9.0104,0;.866,10.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3091,15.2701,0;3.9094,10.7662,0;1.3124,13.7707,0;3.9061,12.2656,0;2.6115,16.0233,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,10.013,0;3.9128,13.7694,0;1.3057,12.2668,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,8.0104,0;.5,8.0104,0;3.9194,16.7759,0;4.7855,16.7759,0;-.433,9.2604,0;

Duplicates ChEBI187841

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187841.sdf

Formula	C₂₆H₂₈N₂O₃
MW	416.52
InChIKey	JMLPLSJWSHVJLP-HUCVSMBFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	7
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	1
XLogP3	0
XLogP	5.87
logP	6.4352
PSA	81.42
MR	123.185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.46283
PM7_Total_Energy_ev	-4830.37115
PM7_Electronic_Energy_ev	-42659.43212
PM7_Dipole_Debye	5.34603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	434.54
PM7_COSMO_Volue_cubic_ang	530.62
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.806601923076923
OPENEYE_Name	[3-(3-carbamoylphenyl)phenyl] ~{N}-(6-phenylhexyl)carbamate
SMILES	c1ccc(cc1)CCCCCCNC(=O)Oc2cccc(c2)c3cccc(c3)C(=O)N
Canonical_SMILES	O=C(Oc1cccc(c1)c1cccc(c1)C(=O)N)NCCCCCCc1ccccc1
InChI	1/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30)/f/h28H,27H2
InChI_3D	1S/C26H28N2O3/c27-25(29)23-15-8-13-21(18-23)22-14-9-16-24(19-22)31-26(30)28-17-7-2-1-4-10-20-11-5-3-6-12-20/h3,5-6,8-9,11-16,18-19H,1-2,4,7,10,17H2,(H2,27,29)(H,28,30)
AuxInfo	1/1/N:23,24,1,22,2,3,25,4,5,21,9,10,6,7,8,11,26,12,13,17,14,15,16,18,19,20,27,28,29,30,31/E:(5,6)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s4;s2;d3;s5;;;s6d12;s7d13s14;d8s12;d9s10;d11s13;s16;;s17;s21;s22;s23;s24;s25;s19;s20s26;d19;d20;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,15.0207,0;3.476,11.0156,0;1.7454,14.0207,0;3.4731,12.0156,0;2.613,15.5233,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,10.513,0;3.4805,14.0207,0;1.738,12.0155,0;2.61,13.5181,0;2.6085,12.5181,0;3.4864,15.0259,0;0,2.0104,0;1.7321,11.0104,0;4.3525,15.5259,0;.866,9.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;4.3525,16.5259,0;0,9.0104,0;5.2185,15.0259,0;1.7321,9.0104,0;.866,10.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3091,15.2701,0;3.9094,10.7662,0;1.3124,13.7707,0;3.9061,12.2656,0;2.6115,16.0233,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,10.013,0;3.9128,13.7694,0;1.3057,12.2668,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,8.0104,0;.5,8.0104,0;3.9194,16.7759,0;4.7855,16.7759,0;-.433,9.2604,0;
Duplicates	ChEBI187841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187841.sdf