CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13459 (11206)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey ZYPGADGCNXOUJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.6831

PSA 57.61

MR 88.6698

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.56126

PM7_Total_Energy_ev -3497.90849

PM7_Electronic_Energy_ev -24202.73357

PM7_Dipole_Debye 2.68211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 363.19

PM7_COSMO_Volue_cubic_ang 384.78

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.0652881171203017

OPENEYE_Name 1-[(2~{E},4~{E},6~{E},8~{R})-8-hydroxy-6-methyl-dodeca-2,4,6-trienoyl]pyrrolidin-2-one

SMILES C1(=O)CCCN1C(=O)C=CC=CC(=CC(CCCC)O)C

Canonical_SMILES CCCC[C@H](/C=C(/C=C/C=C/C(=O)N1CCCC1=O)C)O

InChI 1/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3

InChI_3D 1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1

AuxInfo 1/0/N:13,12,14,15,2,3,10,4,16,5,9,11,6,7,17,8,1,18,21,20,19/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;s4w6;s5;s1;s9;s10;s7;;s13;s14;s15;s6s16;s1s8s11;d1;d8;s17;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-.3065,.9518,0;2.2283,4.5452,0;1.363,4.0439,0;2.2267,5.5452,0;1.3645,3.0439,0;3.0905,7.0466,0;3.092,6.0466,0;.4993,2.5426,0;;1.0015,0,0;1.3133,.9518,0;3.9588,5.5479,0;7.4168,9.5532,0;6.5515,9.0519,0;5.6862,8.5505,0;4.821,8.0492,0;3.9557,7.5479,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;3.4544,8.4131,0;2.6617,4.2959,0;.9296,4.2933,0;1.7933,5.7946,0;1.7979,2.7946,0;2.6571,7.2959,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;3.7094,5.1145,0;4.2081,5.9813,0;4.3922,5.2986,0;7.6674,9.1206,0;7.1661,9.9858,0;7.8494,9.8038,0;6.8022,8.6192,0;6.3008,9.4845,0;5.9369,8.1179,0;5.4356,8.9832,0;5.0717,7.6166,0;4.5703,8.4818,0;4.2064,7.1153,0;2.9544,8.4124,0;

Duplicates DB13459

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13459.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13459.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13459.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	ZYPGADGCNXOUJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.6831
PSA	57.61
MR	88.6698
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.56126
PM7_Total_Energy_ev	-3497.90849
PM7_Electronic_Energy_ev	-24202.73357
PM7_Dipole_Debye	2.68211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	363.19
PM7_COSMO_Volue_cubic_ang	384.78
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.0652881171203017
OPENEYE_Name	1-[(2~{E},4~{E},6~{E},8~{R})-8-hydroxy-6-methyl-dodeca-2,4,6-trienoyl]pyrrolidin-2-one
SMILES	C1(=O)CCCN1C(=O)C=CC=CC(=CC(CCCC)O)C
Canonical_SMILES	CCCC[C@H](/C=C(/C=C/C=C/C(=O)N1CCCC1=O)C)O
InChI	1/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3
InChI_3D	1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1
AuxInfo	1/0/N:13,12,14,15,2,3,10,4,16,5,9,11,6,7,17,8,1,18,21,20,19/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;s4w6;s5;s1;s9;s10;s7;;s13;s14;s15;s6s16;s1s8s11;d1;d8;s17;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-.3065,.9518,0;2.2283,4.5452,0;1.363,4.0439,0;2.2267,5.5452,0;1.3645,3.0439,0;3.0905,7.0466,0;3.092,6.0466,0;.4993,2.5426,0;;1.0015,0,0;1.3133,.9518,0;3.9588,5.5479,0;7.4168,9.5532,0;6.5515,9.0519,0;5.6862,8.5505,0;4.821,8.0492,0;3.9557,7.5479,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;3.4544,8.4131,0;2.6617,4.2959,0;.9296,4.2933,0;1.7933,5.7946,0;1.7979,2.7946,0;2.6571,7.2959,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;3.7094,5.1145,0;4.2081,5.9813,0;4.3922,5.2986,0;7.6674,9.1206,0;7.1661,9.9858,0;7.8494,9.8038,0;6.8022,8.6192,0;6.3008,9.4845,0;5.9369,8.1179,0;5.4356,8.9832,0;5.0717,7.6166,0;4.5703,8.4818,0;4.2064,7.1153,0;2.9544,8.4124,0;
Duplicates	DB13459
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13459.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13459.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13459.sdf