CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00926 (1083)

Formula C₂₃H₃₀O₃

MW 354.49

InChIKey HQMNCQVAMBCHCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 5.6455

PSA 35.53

MR 110.663

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.44228

PM7_Total_Energy_ev -4115.38418

PM7_Electronic_Energy_ev -31422.74272

PM7_Dipole_Debye 3.59511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 434.35

PM7_COSMO_Volue_cubic_ang 472.99

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.9371388817398016

OPENEYE_Name ethyl (2~{E},4~{E},6~{E},8~{E})-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate

SMILES c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)OCC)C)C)C

Canonical_SMILES CCOC(=O)/C=C(/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)C)C

InChI 1/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3

InChI_3D 1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+

AuxInfo 1/0/N:21,19,20,16,17,18,22,23,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,24,25,26/rA:56nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;;;s21;d15;s6s22;s15s23;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;.866,-2.25,0;1.7321,-4.75,0;.866,-5.25,0;1.7321,-3.75,0;1.7321,-6.75,0;.866,-3.25,0;.866,-6.25,0;1.7321,-7.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-3.75,0;0,-6.75,0;2.5981,-10.25,0;-.866,3.5104,0;2.5981,-9.25,0;.866,-8.25,0;0,3.0104,0;2.5981,-8.25,0;-1.3012,1.7514,0;-.433,-2,0;1.299,-2,0;2.1651,-5,0;.433,-5,0;2.1651,-3.5,0;2.1651,-6.5,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.25,-3.317,0;-.433,-4,0;.25,-4.183,0;.25,-7.183,0;-.25,-6.317,0;-.433,-7,0;2.0981,-10.25,0;3.0981,-10.25,0;2.5981,-10.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-9.25,0;2.0981,-9.25,0;

Duplicates DB00926

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00926.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00926.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00926.sdf

Formula	C₂₃H₃₀O₃
MW	354.49
InChIKey	HQMNCQVAMBCHCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	5.6455
PSA	35.53
MR	110.663
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.44228
PM7_Total_Energy_ev	-4115.38418
PM7_Electronic_Energy_ev	-31422.74272
PM7_Dipole_Debye	3.59511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	434.35
PM7_COSMO_Volue_cubic_ang	472.99
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.9371388817398016
OPENEYE_Name	ethyl (2~{E},4~{E},6~{E},8~{E})-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoate
SMILES	c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)OCC)C)C)C
Canonical_SMILES	CCOC(=O)/C=C(/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)C)C
InChI	1/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
InChI_3D	1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
AuxInfo	1/0/N:21,19,20,16,17,18,22,23,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,24,25,26/rA:56nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;;;s21;d15;s6s22;s15s23;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;.866,-2.25,0;1.7321,-4.75,0;.866,-5.25,0;1.7321,-3.75,0;1.7321,-6.75,0;.866,-3.25,0;.866,-6.25,0;1.7321,-7.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-3.75,0;0,-6.75,0;2.5981,-10.25,0;-.866,3.5104,0;2.5981,-9.25,0;.866,-8.25,0;0,3.0104,0;2.5981,-8.25,0;-1.3012,1.7514,0;-.433,-2,0;1.299,-2,0;2.1651,-5,0;.433,-5,0;2.1651,-3.5,0;2.1651,-6.5,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.25,-3.317,0;-.433,-4,0;.25,-4.183,0;.25,-7.183,0;-.25,-6.317,0;-.433,-7,0;2.0981,-10.25,0;3.0981,-10.25,0;2.5981,-10.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-9.25,0;2.0981,-9.25,0;
Duplicates	DB00926
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00926.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00926.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00926.sdf