CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181281_s0 (96891)

Formula C₂₅H₄₃NO₃

MW 405.62

InChIKey DXHRROZVQMDXOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 18

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.68

logP 6.7746

PSA 49.77

MR 128.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.55587

PM7_Total_Energy_ev -4721.33192

PM7_Electronic_Energy_ev -43213.76786

PM7_Dipole_Debye 1.91607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 473.23

PM7_COSMO_Volue_cubic_ang 575.74

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 2.4595068686055868

OPENEYE_Name (2~{E},4~{E},13~{S},14~{E})-13-hydroperoxy-1-(1-piperidyl)icosa-2,4,14-trien-1-one

SMILES C(=CC(=O)N1CCCCC1)C=CCCCCCCCC(C=CCCCCC)OO

Canonical_SMILES CCCCC/C=C/[C@H](CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO

InChI 1/C25H43NO3/c1-2-3-4-10-14-19-24(29-28)20-15-11-8-6-5-7-9-12-16-21-25(27)26-22-17-13-18-23-26/h9,12,14,16,19,21,24,28H,2-8,10-11,13,15,17-18,20,22-23H2,1H3

InChI_3D 1S/C25H43NO3/c1-2-3-4-10-14-19-24(29-28)20-15-11-8-6-5-7-9-12-16-21-25(27)26-22-17-13-18-23-26/h9,12,14,16,19,21,24,28H,2-8,10-11,13,15,17-18,20,22-23H2,1H3/b12-9+,19-14+,21-16+/t24-/m1/s1

AuxInfo 1/0/N:13,16,19,18,17,20,14,21,4,15,22,3,8,5,23,1,9,10,6,24,2,11,12,25,7,26,27,28,29/E:(17,18)(22,23)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;s8;s8;s9;s10;;s4;s5;s13;s14;s15;s16s18;s17;s20;s21;s22;s23;s6s24;s7s11s12;d7;;s25s28;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;-9.5263,11.5104,0;-9.5263,10.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-13.8564,14.0104,0;-2.5981,6.5104,0;-10.3923,12.0104,0;-12.9904,13.5104,0;-3.4641,7.0104,0;-11.2583,12.5104,0;-12.1244,13.0104,0;-4.3301,7.5104,0;-5.1962,8.0104,0;-6.0622,8.5104,0;-6.9282,9.0104,0;-7.7942,9.5104,0;-8.6603,10.0104,0;0,2.0104,0;.866,3.5104,0;-7.1603,10.8764,0;-8.1603,10.8764,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-1.299,6.2604,0;-9.0933,11.7604,0;-9.9593,10.2604,0;.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;-14.1064,13.5774,0;-13.6064,14.4434,0;-14.2894,14.2604,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-10.6423,11.5774,0;-10.1423,12.4434,0;-12.7404,13.9434,0;-13.2404,13.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-11.5083,12.0774,0;-11.0083,12.9434,0;-11.8744,13.4434,0;-12.3744,12.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-5.4462,7.5774,0;-4.9462,8.4434,0;-6.3122,8.0774,0;-5.8122,8.9434,0;-7.1782,8.5774,0;-6.6782,9.4434,0;-8.0442,9.0774,0;-7.5442,9.9434,0;-8.9103,9.5774,0;-6.9103,11.3094,0;

Duplicates ChEBI181281_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181281_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181281_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181281_s0.sdf

Formula	C₂₅H₄₃NO₃
MW	405.62
InChIKey	DXHRROZVQMDXOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	18
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.68
logP	6.7746
PSA	49.77
MR	128.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.55587
PM7_Total_Energy_ev	-4721.33192
PM7_Electronic_Energy_ev	-43213.76786
PM7_Dipole_Debye	1.91607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	473.23
PM7_COSMO_Volue_cubic_ang	575.74
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	2.4595068686055868
OPENEYE_Name	(2~{E},4~{E},13~{S},14~{E})-13-hydroperoxy-1-(1-piperidyl)icosa-2,4,14-trien-1-one
SMILES	C(=CC(=O)N1CCCCC1)C=CCCCCCCCC(C=CCCCCC)OO
Canonical_SMILES	CCCCC/C=C/[C@H](CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO
InChI	1/C25H43NO3/c1-2-3-4-10-14-19-24(29-28)20-15-11-8-6-5-7-9-12-16-21-25(27)26-22-17-13-18-23-26/h9,12,14,16,19,21,24,28H,2-8,10-11,13,15,17-18,20,22-23H2,1H3
InChI_3D	1S/C25H43NO3/c1-2-3-4-10-14-19-24(29-28)20-15-11-8-6-5-7-9-12-16-21-25(27)26-22-17-13-18-23-26/h9,12,14,16,19,21,24,28H,2-8,10-11,13,15,17-18,20,22-23H2,1H3/b12-9+,19-14+,21-16+/t24-/m1/s1
AuxInfo	1/0/N:13,16,19,18,17,20,14,21,4,15,22,3,8,5,23,1,9,10,6,24,2,11,12,25,7,26,27,28,29/E:(17,18)(22,23)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;s8;s8;s9;s10;;s4;s5;s13;s14;s15;s16s18;s17;s20;s21;s22;s23;s6s24;s7s11s12;d7;;s25s28;s1;s2;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;-9.5263,11.5104,0;-9.5263,10.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-13.8564,14.0104,0;-2.5981,6.5104,0;-10.3923,12.0104,0;-12.9904,13.5104,0;-3.4641,7.0104,0;-11.2583,12.5104,0;-12.1244,13.0104,0;-4.3301,7.5104,0;-5.1962,8.0104,0;-6.0622,8.5104,0;-6.9282,9.0104,0;-7.7942,9.5104,0;-8.6603,10.0104,0;0,2.0104,0;.866,3.5104,0;-7.1603,10.8764,0;-8.1603,10.8764,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-1.299,6.2604,0;-9.0933,11.7604,0;-9.9593,10.2604,0;.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;-14.1064,13.5774,0;-13.6064,14.4434,0;-14.2894,14.2604,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-10.6423,11.5774,0;-10.1423,12.4434,0;-12.7404,13.9434,0;-13.2404,13.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-11.5083,12.0774,0;-11.0083,12.9434,0;-11.8744,13.4434,0;-12.3744,12.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-5.4462,7.5774,0;-4.9462,8.4434,0;-6.3122,8.0774,0;-5.8122,8.9434,0;-7.1782,8.5774,0;-6.6782,9.4434,0;-8.0442,9.0774,0;-7.5442,9.9434,0;-8.9103,9.5774,0;-6.9103,11.3094,0;
Duplicates	ChEBI181281_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181281_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181281_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181281_s0.sdf