CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185624 (2527424)

Formula C₂₁H₂₅NO₅

MW 371.43

InChIKey BFERDHADFBRLAR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.3196

PSA 77.02

MR 104.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.73546

PM7_Total_Energy_ev -4577.28475

PM7_Electronic_Energy_ev -32419.54222

PM7_Dipole_Debye 4.54299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 430.88

PM7_COSMO_Volue_cubic_ang 461.41

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.499300860719875

OPENEYE_Name 5-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]pentanehydroxamic acid

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCOc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC

InChI 1/C21H25NO5/c1-25-19-13-17(14-20(15-19)26-2)7-6-16-8-10-18(11-9-16)27-12-4-3-5-21(23)22-24/h6-11,13-15,24H,3-5,12H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H25NO5/c1-25-19-13-17(14-20(15-19)26-2)7-6-16-8-10-18(11-9-16)27-12-4-3-5-21(23)22-24/h6-11,13-15,24H,3-5,12H2,1-2H3,(H,22,23)/b7-6+

AuxInfo 1/1/N:16,17,19,20,18,13,14,1,2,3,4,21,5,6,7,8,9,10,11,12,15,22,23,24,25,26,27/E:(1,2)(8,9)(10,11)(13,14)(19,20)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;s15;s18;s19;s20;s15;d15;s22;s11s16;s12s17;s10s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;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;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-4.3301,5.5104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-5.1962,5.0104,0;-4.3301,6.5104,0;-6.0622,5.5104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-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;-5.1962,4.5104,0;-6.4952,5.2604,0;

Duplicates CHEMBL5185624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185624.sdf

Formula	C₂₁H₂₅NO₅
MW	371.43
InChIKey	BFERDHADFBRLAR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.3196
PSA	77.02
MR	104.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.73546
PM7_Total_Energy_ev	-4577.28475
PM7_Electronic_Energy_ev	-32419.54222
PM7_Dipole_Debye	4.54299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	430.88
PM7_COSMO_Volue_cubic_ang	461.41
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.499300860719875
OPENEYE_Name	5-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]pentanehydroxamic acid
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCOc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC
InChI	1/C21H25NO5/c1-25-19-13-17(14-20(15-19)26-2)7-6-16-8-10-18(11-9-16)27-12-4-3-5-21(23)22-24/h6-11,13-15,24H,3-5,12H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H25NO5/c1-25-19-13-17(14-20(15-19)26-2)7-6-16-8-10-18(11-9-16)27-12-4-3-5-21(23)22-24/h6-11,13-15,24H,3-5,12H2,1-2H3,(H,22,23)/b7-6+
AuxInfo	1/1/N:16,17,19,20,18,13,14,1,2,3,4,21,5,6,7,8,9,10,11,12,15,22,23,24,25,26,27/E:(1,2)(8,9)(10,11)(13,14)(19,20)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;s15;s18;s19;s20;s15;d15;s22;s11s16;s12s17;s10s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;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;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-4.3301,5.5104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-5.1962,5.0104,0;-4.3301,6.5104,0;-6.0622,5.5104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-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;-5.1962,4.5104,0;-6.4952,5.2604,0;
Duplicates	CHEMBL5185624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185624.sdf