CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181251_s0 (96872)

Formula C₂₂H₃₁NO₃

MW 357.49

InChIKey JCMQQWWEDGWMJB-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.6901

PSA 61.55

MR 107.96

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.35697

PM7_Total_Energy_ev -4191.7766

PM7_Electronic_Energy_ev -35685.16854

PM7_Dipole_Debye 3.16143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 404.12

PM7_COSMO_Volue_cubic_ang 480.79

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 2.625748224309772

OPENEYE_Name (2~{E},4~{E},6~{S},7~{R},8~{R},9~{S},10~{E})-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienamide

SMILES c1ccc(cc1)C=CC(C(C)C(C(C=CC(=CC(=O)N)C)C)OC)OC

Canonical_SMILES CO[C@H]([C@H]([C@@H]([C@H](/C=C/C(=C/C(=O)N)/C)C)OC)C)/C=C/c1ccccc1

InChI 1/C22H31NO3/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3,(H2,23,24)/f/h23H2

InChI_3D 1S/C22H31NO3/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3,(H2,23,24)/b12-11+,14-13+,16-15+/t17-,18+,20-,22+/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,5,8,11,7,10,9,12,19,21,6,20,13,22,23,24,25,26/E:(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;w7;w8;s8w9;s9;s12;;;;;s11s15;s10;s16s20;s19s21;s13;d13;s17s20;s18s22;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-2.366,8.3764,0;-3.866,9.2424,0;-.866,3.5104,0;-1.866,7.5104,0;-3.366,8.3764,0;-3.366,10.1085,0;-3.866,7.5104,0;-.866,8.5104,0;-1.866,5.5104,0;1.134,4.5104,0;1.134,6.5104,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-3.866,10.9745,0;-2.366,10.1085,0;.134,4.5104,0;.134,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-2.116,8.8094,0;-4.366,9.2424,0;-1.299,3.2604,0;-2.116,7.0774,0;-4.299,7.7604,0;-3.433,7.2604,0;-4.116,7.0774,0;-1.366,8.5104,0;-.366,8.5104,0;-.866,9.0104,0;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;1.134,4.0104,0;1.134,5.0104,0;1.634,4.5104,0;1.134,6.0104,0;1.134,7.0104,0;1.634,6.5104,0;-.366,7.5104,0;-1.366,4.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-3.616,11.4075,0;-4.366,10.9745,0;

Duplicates ChEBI181251_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181251_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181251_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181251_s0.sdf

Formula	C₂₂H₃₁NO₃
MW	357.49
InChIKey	JCMQQWWEDGWMJB-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.6901
PSA	61.55
MR	107.96
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.35697
PM7_Total_Energy_ev	-4191.7766
PM7_Electronic_Energy_ev	-35685.16854
PM7_Dipole_Debye	3.16143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	404.12
PM7_COSMO_Volue_cubic_ang	480.79
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	2.625748224309772
OPENEYE_Name	(2~{E},4~{E},6~{S},7~{R},8~{R},9~{S},10~{E})-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienamide
SMILES	c1ccc(cc1)C=CC(C(C)C(C(C=CC(=CC(=O)N)C)C)OC)OC
Canonical_SMILES	CO[C@H]([C@H]([C@@H]([C@H](/C=C/C(=C/C(=O)N)/C)C)OC)C)/C=C/c1ccccc1
InChI	1/C22H31NO3/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3,(H2,23,24)/f/h23H2
InChI_3D	1S/C22H31NO3/c1-16(15-21(23)24)11-12-17(2)22(26-5)18(3)20(25-4)14-13-19-9-7-6-8-10-19/h6-15,17-18,20,22H,1-5H3,(H2,23,24)/b12-11+,14-13+,16-15+/t17-,18+,20-,22+/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,5,8,11,7,10,9,12,19,21,6,20,13,22,23,24,25,26/E:(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;w7;w8;s8w9;s9;s12;;;;;s11s15;s10;s16s20;s19s21;s13;d13;s17s20;s18s22;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-2.366,8.3764,0;-3.866,9.2424,0;-.866,3.5104,0;-1.866,7.5104,0;-3.366,8.3764,0;-3.366,10.1085,0;-3.866,7.5104,0;-.866,8.5104,0;-1.866,5.5104,0;1.134,4.5104,0;1.134,6.5104,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-3.866,10.9745,0;-2.366,10.1085,0;.134,4.5104,0;.134,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-2.116,8.8094,0;-4.366,9.2424,0;-1.299,3.2604,0;-2.116,7.0774,0;-4.299,7.7604,0;-3.433,7.2604,0;-4.116,7.0774,0;-1.366,8.5104,0;-.366,8.5104,0;-.866,9.0104,0;-1.866,6.0104,0;-1.866,5.0104,0;-2.366,5.5104,0;1.134,4.0104,0;1.134,5.0104,0;1.634,4.5104,0;1.134,6.0104,0;1.134,7.0104,0;1.634,6.5104,0;-.366,7.5104,0;-1.366,4.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-3.616,11.4075,0;-4.366,10.9745,0;
Duplicates	ChEBI181251_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181251_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181251_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181251_s0.sdf