CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183964 (98707)

Formula C₂₅H₃₅NO₄

MW 413.56

InChIKey OZCBJWOYRKMMPF-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.746

PSA 86.63

MR 120.397

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.27061

PM7_Total_Energy_ev -4910.85612

PM7_Electronic_Energy_ev -46582.77297

PM7_Dipole_Debye 6.41088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 416.96

PM7_COSMO_Volue_cubic_ang 567.7

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.246039536949932

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E})-3-oxo-5-phenyl-pent-1-enyl]cyclopentyl]-~{N}-ethyl-hept-5-enamide

SMILES c1ccc(cc1)CCC(=O)C=CC2C(C(CC2O)O)CC=CCCCC(=O)NCC

Canonical_SMILES CCNC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/C(=O)CCc1ccccc1)O

InChI 1/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t21-,22-,23+,24-/m1/s1

AuxInfo 1/1/N:18,25,10,21,1,2,3,9,24,4,5,20,23,19,22,7,8,13,6,11,15,14,17,16,12,26,27,30,29,28/E:(6,7)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;s7;;;s8;s14;s13s14;s13s15;;s6;s9s15;s10;s11s19;s12;s21s23;s18;s12s25;d11;d12;s16;s17;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,6.5104,0;-3.9045,5.0031,0;-4.8553,4.6935,0;0,5.0104,0;-5.6845,.7804,0;-2.3835,9.0072,0;-2.3816,7.3854,0;-3.3344,7.6934,0;-1.7922,8.1953,0;-3.3333,8.6934,0;-5.3555,-1.8448,0;0,3.0104,0;-3.6972,5.9814,0;-5.0626,3.7152,0;0,4.0104,0;-5.4772,1.7587,0;-5.2699,2.7369,0;-5.1482,-.8666,0;-4.9409,.1117,0;.866,5.5104,0;-6.6353,.4708,0;-.4923,9.3669,0;-5.0735,8.5089,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;-.433,6.7604,0;-3.5327,4.6688,0;-5.2271,5.0278,0;-2.5886,9.4632,0;-1.9511,9.2583,0;-2.5846,6.9285,0;-3.8317,7.7458,0;-1.4207,7.8607,0;-3.4387,9.1822,0;-4.8663,-1.9485,0;-5.8446,-1.7412,0;-5.4591,-2.334,0;-.5,3.0104,0;.5,3.0104,0;-4.1863,6.085,0;-3.208,5.8778,0;-4.5735,3.6116,0;-5.5517,3.8189,0;.5,4.0104,0;-.5,4.0104,0;-5.9663,1.8623,0;-4.988,1.655,0;-4.7808,2.6333,0;-5.759,2.8406,0;-5.6373,-.7629,0;-4.659,-.9702,0;-4.4655,.2665,0;-.0167,9.2127,0;-5.3678,8.9132,0;

Duplicates ChEBI183964

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183964.sdf

Formula	C₂₅H₃₅NO₄
MW	413.56
InChIKey	OZCBJWOYRKMMPF-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.746
PSA	86.63
MR	120.397
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.27061
PM7_Total_Energy_ev	-4910.85612
PM7_Electronic_Energy_ev	-46582.77297
PM7_Dipole_Debye	6.41088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	416.96
PM7_COSMO_Volue_cubic_ang	567.7
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.246039536949932
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E})-3-oxo-5-phenyl-pent-1-enyl]cyclopentyl]-~{N}-ethyl-hept-5-enamide
SMILES	c1ccc(cc1)CCC(=O)C=CC2C(C(CC2O)O)CC=CCCCC(=O)NCC
Canonical_SMILES	CCNC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/C(=O)CCc1ccccc1)O
InChI	1/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t21-,22-,23+,24-/m1/s1
AuxInfo	1/1/N:18,25,10,21,1,2,3,9,24,4,5,20,23,19,22,7,8,13,6,11,15,14,17,16,12,26,27,30,29,28/E:(6,7)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;s7;;;s8;s14;s13s14;s13s15;;s6;s9s15;s10;s11s19;s12;s21s23;s18;s12s25;d11;d12;s16;s17;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-.866,6.5104,0;-3.9045,5.0031,0;-4.8553,4.6935,0;0,5.0104,0;-5.6845,.7804,0;-2.3835,9.0072,0;-2.3816,7.3854,0;-3.3344,7.6934,0;-1.7922,8.1953,0;-3.3333,8.6934,0;-5.3555,-1.8448,0;0,3.0104,0;-3.6972,5.9814,0;-5.0626,3.7152,0;0,4.0104,0;-5.4772,1.7587,0;-5.2699,2.7369,0;-5.1482,-.8666,0;-4.9409,.1117,0;.866,5.5104,0;-6.6353,.4708,0;-.4923,9.3669,0;-5.0735,8.5089,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;-.433,6.7604,0;-3.5327,4.6688,0;-5.2271,5.0278,0;-2.5886,9.4632,0;-1.9511,9.2583,0;-2.5846,6.9285,0;-3.8317,7.7458,0;-1.4207,7.8607,0;-3.4387,9.1822,0;-4.8663,-1.9485,0;-5.8446,-1.7412,0;-5.4591,-2.334,0;-.5,3.0104,0;.5,3.0104,0;-4.1863,6.085,0;-3.208,5.8778,0;-4.5735,3.6116,0;-5.5517,3.8189,0;.5,4.0104,0;-.5,4.0104,0;-5.9663,1.8623,0;-4.988,1.655,0;-4.7808,2.6333,0;-5.759,2.8406,0;-5.6373,-.7629,0;-4.659,-.9702,0;-4.4655,.2665,0;-.0167,9.2127,0;-5.3678,8.9132,0;
Duplicates	ChEBI183964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183964.sdf