CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00905 (1047)

Formula C₂₅H₃₇NO₄

MW 415.57

InChIKey AQOKCDNYWBIDND-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.5378

PSA 89.79

MR 121.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.52655

PM7_Total_Energy_ev -4938.09262

PM7_Electronic_Energy_ev -45594.22822

PM7_Dipole_Debye 5.42516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 448.52

PM7_COSMO_Volue_cubic_ang 572.18

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.511

PM7_Global_Hardness_ev 4.7555

PM7_Global_Softness_ev 0.21028283040689727

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.188875

PM7_Electrophilicity_ev 2.3637706077173797

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

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

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

InChI 1/C25H37NO4/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/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H37NO4/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/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1

AuxInfo 1/1/N:17,24,10,20,1,2,3,9,23,4,5,19,21,18,22,8,7,12,6,25,14,13,16,15,11,26,30,29,28,27/E:(6,7)(10,11)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s7;s13;s12s13;s12s14;;s6;s9s14;s10;s11;s18;s20s21;s17;s8s22;s11s24;d11;s15;s16;s25;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,6.0104,0;1.9585,8.3881,0;2.7021,9.0568,0;6.5055,7.8183,0;-2.2696,9.073,0;-.866,8.2604,0;-.6563,9.2396,0;-1.8621,8.1549,0;-1.5229,9.7386,0;8.6145,6.2207,0;0,3.0104,0;1.0077,8.6978,0;3.653,8.7472,0;5.5547,8.1279,0;0,4.0104,0;4.6038,8.4375,0;7.6637,6.5304,0;0,5.0104,0;6.7128,6.84,0;7.2491,8.4869,0;-3.5267,7.615,0;-.4931,11.1535,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,6.2604,0;.433,6.2604,0;2.0622,7.899,0;2.5985,9.5459,0;-2.562,9.4786,0;-2.7032,8.8241,0;-.3688,8.2078,0;-.4531,9.6964,0;-1.7581,7.6659,0;-1.8935,10.0743,0;8.4597,5.7453,0;8.7694,6.6962,0;9.09,6.0659,0;.5,3.0104,0;-.5,3.0104,0;1.1625,9.1732,0;.8529,8.2223,0;3.4981,8.2717,0;3.8078,9.2226,0;5.7095,8.6033,0;5.3999,7.6525,0;.5,4.0104,0;-.5,4.0104,0;4.449,7.9621,0;4.7586,8.913,0;7.8185,7.0058,0;7.5089,6.0549,0;-.5,5.0104,0;6.341,6.5057,0;-3.6309,7.126,0;-.696,11.6104,0;1.25,5.4434,0;

Duplicates DB00905

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00905.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00905.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00905.sdf

Formula	C₂₅H₃₇NO₄
MW	415.57
InChIKey	AQOKCDNYWBIDND-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.5378
PSA	89.79
MR	121.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.52655
PM7_Total_Energy_ev	-4938.09262
PM7_Electronic_Energy_ev	-45594.22822
PM7_Dipole_Debye	5.42516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	448.52
PM7_COSMO_Volue_cubic_ang	572.18
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.511
PM7_Global_Hardness_ev	4.7555
PM7_Global_Softness_ev	0.21028283040689727
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.188875
PM7_Electrophilicity_ev	2.3637706077173797
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-5-phenyl-pent-1-enyl]cyclopentyl]-~{N}-ethyl-hept-5-enamide
SMILES	c1ccc(cc1)CCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)NCC)O
Canonical_SMILES	CCNC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](CCc1ccccc1)O)O
InChI	1/C25H37NO4/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/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H37NO4/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/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
AuxInfo	1/1/N:17,24,10,20,1,2,3,9,23,4,5,19,21,18,22,8,7,12,6,25,14,13,16,15,11,26,30,29,28,27/E:(6,7)(10,11)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s7;s13;s12s13;s12s14;;s6;s9s14;s10;s11;s18;s20s21;s17;s8s22;s11s24;d11;s15;s16;s25;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,6.0104,0;1.9585,8.3881,0;2.7021,9.0568,0;6.5055,7.8183,0;-2.2696,9.073,0;-.866,8.2604,0;-.6563,9.2396,0;-1.8621,8.1549,0;-1.5229,9.7386,0;8.6145,6.2207,0;0,3.0104,0;1.0077,8.6978,0;3.653,8.7472,0;5.5547,8.1279,0;0,4.0104,0;4.6038,8.4375,0;7.6637,6.5304,0;0,5.0104,0;6.7128,6.84,0;7.2491,8.4869,0;-3.5267,7.615,0;-.4931,11.1535,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,6.2604,0;.433,6.2604,0;2.0622,7.899,0;2.5985,9.5459,0;-2.562,9.4786,0;-2.7032,8.8241,0;-.3688,8.2078,0;-.4531,9.6964,0;-1.7581,7.6659,0;-1.8935,10.0743,0;8.4597,5.7453,0;8.7694,6.6962,0;9.09,6.0659,0;.5,3.0104,0;-.5,3.0104,0;1.1625,9.1732,0;.8529,8.2223,0;3.4981,8.2717,0;3.8078,9.2226,0;5.7095,8.6033,0;5.3999,7.6525,0;.5,4.0104,0;-.5,4.0104,0;4.449,7.9621,0;4.7586,8.913,0;7.8185,7.0058,0;7.5089,6.0549,0;-.5,5.0104,0;6.341,6.5057,0;-3.6309,7.126,0;-.696,11.6104,0;1.25,5.4434,0;
Duplicates	DB00905
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00905.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00905.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00905.sdf