CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187693_t0 (2529619)

Formula C₂₁H₃₁NO₃

MW 345.48

InChIKey LDGDUHDAIKKRCR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 0

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 1

XLogP3 0

XLogP 6.58

logP 5.6718

PSA 58.56

MR 103.966

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.52882

PM7_Total_Energy_ev -4068.72611

PM7_Electronic_Energy_ev -28495.00564

PM7_Dipole_Debye 5.69679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 446.78

PM7_COSMO_Volue_cubic_ang 456.57

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 3.0203638947894538

OPENEYE_Name (2~{E},4~{E})-5-(4-decoxyphenyl)penta-2,4-dienehydroxamic acid

SMILES c1cc(ccc1C=CC=CC(=O)NO)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOc1ccc(cc1)/C=C/C=C/C(=O)NO

InChI 1/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9-10,12-17,24H,2-8,11,18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9-10,12-17,24H,2-8,11,18H2,1H3,(H,22,23)/b12-9+,13-10+

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,8,9,20,7,10,1,2,3,4,21,5,6,11,22,23,24,25/E:(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;s12;s13;s14;s15;s16;s17;s18;s19;s20;s11;d11;s22;s6s21;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5981,-4.5,0;.866,-4.5,0;2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;3.0311,-4.25,0;3.0311,-5.75,0;

Duplicates CHEMBL5187693_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t0.sdf

Formula	C₂₁H₃₁NO₃
MW	345.48
InChIKey	LDGDUHDAIKKRCR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	0
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	1
XLogP3	0
XLogP	6.58
logP	5.6718
PSA	58.56
MR	103.966
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.52882
PM7_Total_Energy_ev	-4068.72611
PM7_Electronic_Energy_ev	-28495.00564
PM7_Dipole_Debye	5.69679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	446.78
PM7_COSMO_Volue_cubic_ang	456.57
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	3.0203638947894538
OPENEYE_Name	(2~{E},4~{E})-5-(4-decoxyphenyl)penta-2,4-dienehydroxamic acid
SMILES	c1cc(ccc1C=CC=CC(=O)NO)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOc1ccc(cc1)/C=C/C=C/C(=O)NO
InChI	1/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9-10,12-17,24H,2-8,11,18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H31NO3/c1-2-3-4-5-6-7-8-11-18-25-20-16-14-19(15-17-20)12-9-10-13-21(23)22-24/h9-10,12-17,24H,2-8,11,18H2,1H3,(H,22,23)/b12-9+,13-10+
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,8,9,20,7,10,1,2,3,4,21,5,6,11,22,23,24,25/E:(14,15)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;;s12;s13;s14;s15;s16;s17;s18;s19;s20;s11;d11;s22;s6s21;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;-8.6603,8.0104,0;-7.7942,7.5104,0;-6.9282,7.0104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5981,-4.5,0;.866,-4.5,0;2.5981,-5.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-9.0933,8.2604,0;-7.5442,7.9434,0;-8.0442,7.0774,0;-6.6782,7.4434,0;-7.1782,6.5774,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-4.9462,6.4434,0;-5.4462,5.5774,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;3.0311,-4.25,0;3.0311,-5.75,0;
Duplicates	CHEMBL5187693_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187693_t0.sdf