CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186615_s0 (101127)

Formula C₂₅H₃₁NO₃

MW 393.52

InChIKey FDTDKBQVKSHHIE-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 5.0923

PSA 58.56

MR 118.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.11748

PM7_Total_Energy_ev -4560.84911

PM7_Electronic_Energy_ev -37179.79701

PM7_Dipole_Debye 3.2456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 460.1

PM7_COSMO_Volue_cubic_ang 520.57

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.5183660240537673

OPENEYE_Name ~{N}-[2-[4-[(2~{E},4~{S})-4-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]phenyl]ethyl]benzamide

SMILES c1ccc(cc1)C(=O)NCCc2ccc(cc2)OCC=C(C)C(CC=C(C)C)O

Canonical_SMILES CC(=CC[C@@H](/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)O)C

InChI 1/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+/t24-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,13,6,7,8,9,22,21,14,24,23,16,17,11,10,12,25,15,26,28,27,29/E:(1,2)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;d13;w14;s16;s16;s17;s11;s13;s14;s21;s17s22;s15s24;d15;s25;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;0,2.0104,0;-.866,6.5104,0;-.866,8.5208,0;0,13.0208,0;-2.5981,10.5208,0;0,3.0104,0;0,14.0208,0;-2.5981,11.5208,0;.866,14.5208,0;-.866,14.5208,0;-3.4641,12.0208,0;-.866,5.5104,0;-.866,12.5208,0;-1.7321,10.0208,0;-.866,4.5104,0;-1.7321,12.0208,0;-.866,3.5104,0;.866,3.5104,0;-2.2321,12.8868,0;-.866,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;.433,12.7708,0;-3.0311,10.2708,0;1.116,14.0878,0;.616,14.9538,0;1.299,14.7708,0;-.616,14.9538,0;-1.116,14.0878,0;-1.299,14.7708,0;-3.7141,11.5878,0;-3.2141,12.4538,0;-3.8971,12.2708,0;-.366,5.5104,0;-1.366,5.5104,0;-.616,12.0878,0;-1.116,12.9538,0;-1.4821,10.4538,0;-1.9821,9.5878,0;-.366,4.5104,0;-1.366,4.5104,0;-1.4821,11.5878,0;-1.299,3.2604,0;-1.9821,13.3198,0;

Duplicates ChEBI186615_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186615_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186615_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186615_s0.sdf

Formula	C₂₅H₃₁NO₃
MW	393.52
InChIKey	FDTDKBQVKSHHIE-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	5.0923
PSA	58.56
MR	118.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.11748
PM7_Total_Energy_ev	-4560.84911
PM7_Electronic_Energy_ev	-37179.79701
PM7_Dipole_Debye	3.2456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	460.1
PM7_COSMO_Volue_cubic_ang	520.57
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.5183660240537673
OPENEYE_Name	~{N}-[2-[4-[(2~{E},4~{S})-4-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]phenyl]ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCCc2ccc(cc2)OCC=C(C)C(CC=C(C)C)O
Canonical_SMILES	CC(=CC[C@@H](/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)O)C
InChI	1/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+/t24-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,13,6,7,8,9,22,21,14,24,23,16,17,11,10,12,25,15,26,28,27,29/E:(1,2)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;d13;w14;s16;s16;s17;s11;s13;s14;s21;s17s22;s15s24;d15;s25;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;0,2.0104,0;-.866,6.5104,0;-.866,8.5208,0;0,13.0208,0;-2.5981,10.5208,0;0,3.0104,0;0,14.0208,0;-2.5981,11.5208,0;.866,14.5208,0;-.866,14.5208,0;-3.4641,12.0208,0;-.866,5.5104,0;-.866,12.5208,0;-1.7321,10.0208,0;-.866,4.5104,0;-1.7321,12.0208,0;-.866,3.5104,0;.866,3.5104,0;-2.2321,12.8868,0;-.866,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;.433,12.7708,0;-3.0311,10.2708,0;1.116,14.0878,0;.616,14.9538,0;1.299,14.7708,0;-.616,14.9538,0;-1.116,14.0878,0;-1.299,14.7708,0;-3.7141,11.5878,0;-3.2141,12.4538,0;-3.8971,12.2708,0;-.366,5.5104,0;-1.366,5.5104,0;-.616,12.0878,0;-1.116,12.9538,0;-1.4821,10.4538,0;-1.9821,9.5878,0;-.366,4.5104,0;-1.366,4.5104,0;-1.4821,11.5878,0;-1.299,3.2604,0;-1.9821,13.3198,0;
Duplicates	ChEBI186615_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186615_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186615_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186615_s0.sdf