CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181526 (97050)

Formula C₂₅H₃₃NO₃

MW 395.54

InChIKey AVGVCMDFODSDCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 5.8319

PSA 38.77

MR 123.457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.55287

PM7_Total_Energy_ev -4587.08916

PM7_Electronic_Energy_ev -42090.0602

PM7_Dipole_Debye 3.58699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 408.24

PM7_COSMO_Volue_cubic_ang 531.6

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.2392252440315183

OPENEYE_Name (2~{E},4~{E},12~{E})-13-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)trideca-2,4,12-trien-1-one

SMILES c1cc2c(cc1C=CCCCCCCC=CC=CC(=O)N3CCCCC3)OCO2

Canonical_SMILES O=C(N1CCCCC1)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2

InChI 1/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2

InChI_3D 1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2/b8-6+,14-10+,15-11+

AuxInfo 1/0/N:25,23,24,21,22,12,20,10,14,11,8,15,16,7,9,1,2,17,18,3,19,4,5,6,13,26,27,28,29/E:(12,13)(18,19)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;w8;s8;w7;w10;s9;;s14;s14;s15;s16;;s11;s12;s20;s21;s22;s23s24;s13s17s18;d13;s5s19;s6s19;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-10.398,9.0087,0;-11.2712,9.5077,0;-9.5277,10.5111,0;-9.5263,9.5104,0;-11.2639,10.5134,0;-10.391,11.0157,0;-8.6603,9.0104,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-7.7942,9.5104,0;-1.7321,6.0104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-11.6005,12.1078,0;-6.9282,9.0104,0;-2.5981,6.5104,0;-6.0622,8.5104,0;-3.4641,7.0104,0;-5.1962,8.0104,0;-4.3301,7.5104,0;0,2.0104,0;.866,3.5104,0;-12.0112,11.1884,0;-10.599,12.0011,0;-10.3973,8.5087,0;-11.7046,9.2583,0;-9.0942,10.7602,0;-8.6603,8.5104,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-7.7942,10.0104,0;-1.299,6.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-12.0758,12.2629,0;-11.4958,12.5967,0;-6.6782,9.4434,0;-7.1782,8.5774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-5.8122,8.9434,0;-6.3122,8.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-4.9462,8.4434,0;-5.4462,7.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;

Duplicates ChEBI181526

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181526.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181526.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181526.sdf

Formula	C₂₅H₃₃NO₃
MW	395.54
InChIKey	AVGVCMDFODSDCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	5.8319
PSA	38.77
MR	123.457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.55287
PM7_Total_Energy_ev	-4587.08916
PM7_Electronic_Energy_ev	-42090.0602
PM7_Dipole_Debye	3.58699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	408.24
PM7_COSMO_Volue_cubic_ang	531.6
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.2392252440315183
OPENEYE_Name	(2~{E},4~{E},12~{E})-13-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)trideca-2,4,12-trien-1-one
SMILES	c1cc2c(cc1C=CCCCCCCC=CC=CC(=O)N3CCCCC3)OCO2
Canonical_SMILES	O=C(N1CCCCC1)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2
InChI	1/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2
InChI_3D	1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2/b8-6+,14-10+,15-11+
AuxInfo	1/0/N:25,23,24,21,22,12,20,10,14,11,8,15,16,7,9,1,2,17,18,3,19,4,5,6,13,26,27,28,29/E:(12,13)(18,19)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;w8;s8;w7;w10;s9;;s14;s14;s15;s16;;s11;s12;s20;s21;s22;s23s24;s13s17s18;d13;s5s19;s6s19;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-10.398,9.0087,0;-11.2712,9.5077,0;-9.5277,10.5111,0;-9.5263,9.5104,0;-11.2639,10.5134,0;-10.391,11.0157,0;-8.6603,9.0104,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-7.7942,9.5104,0;-1.7321,6.0104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-11.6005,12.1078,0;-6.9282,9.0104,0;-2.5981,6.5104,0;-6.0622,8.5104,0;-3.4641,7.0104,0;-5.1962,8.0104,0;-4.3301,7.5104,0;0,2.0104,0;.866,3.5104,0;-12.0112,11.1884,0;-10.599,12.0011,0;-10.3973,8.5087,0;-11.7046,9.2583,0;-9.0942,10.7602,0;-8.6603,8.5104,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-7.7942,10.0104,0;-1.299,6.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-12.0758,12.2629,0;-11.4958,12.5967,0;-6.6782,9.4434,0;-7.1782,8.5774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-5.8122,8.9434,0;-6.3122,8.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-4.9462,8.4434,0;-5.4462,7.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;
Duplicates	ChEBI181526
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181526.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181526.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181526.sdf