CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182013 (97320)

Formula C₂₃H₃₁ClO₃

MW 390.95

InChIKey MHWOMRMBQGSTFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 6.8338

PSA 57.53

MR 116.694

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.2904

PM7_Total_Energy_ev -4396.54652

PM7_Electronic_Energy_ev -39821.69286

PM7_Dipole_Debye 3.79392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 377.41

PM7_COSMO_Volue_cubic_ang 516.21

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.513

PM7_Global_Hardness_ev 4.2565

PM7_Global_Softness_ev 0.2349348055914484

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.064125

PM7_Electrophilicity_ev 2.7796734699870784

OPENEYE_Name 5-chloro-2,4-dihydroxy-6-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde

SMILES c1(c(c(c(c(c1O)CC=C(C)CCC=C(C)CCC=C(C)C)O)Cl)C)C=O

Canonical_SMILES O=Cc1c(O)c(C/C=C(/CC/C=C(/CCC=C(C)C)C)C)c(c(c1C)Cl)O

InChI 1/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3

InChI_3D 1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

AuxInfo 1/0/N:16,17,18,15,14,20,21,9,23,10,22,8,19,7,12,13,11,2,3,1,6,4,5,27,24,25,26/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s1;;;;w8;d9;w10;s2;s11;s12;s12;s13;s3s8;s9;s10;s11s21;s13s20;d7;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;2.5981,-.505,0;3.459,-4.0063,0;6.0607,-1.51,0;3.4648,-.0063,0;2.5937,-3.505,0;6.0593,-2.51,0;-2.3856,2.3732,0;3.4663,.9937,0;1.727,-4.0038,0;2.5952,-2.505,0;6.9246,-3.0113,0;1.7328,-.0038,0;4.3258,-3.5075,0;5.1954,-1.0088,0;4.3301,-.5075,0;5.1925,-3.0088,0;-2.5995,.495,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.7321,-.5038,0;2.5974,-1.005,0;3.4583,-4.5063,0;6.4941,-1.2607,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;1.9764,-4.4371,0;1.4776,-3.5704,0;1.2936,-4.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5959,-2.005,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;1.9834,.4289,0;1.4822,-.4364,0;4.0764,-3.0741,0;4.5752,-3.9409,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4419,-3.4422,0;4.9432,-2.5754,0;.433,-1.25,0;1.7365,2.5001,0;

Duplicates ChEBI182013

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182013.sdf

Formula	C₂₃H₃₁ClO₃
MW	390.95
InChIKey	MHWOMRMBQGSTFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	6.8338
PSA	57.53
MR	116.694
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.2904
PM7_Total_Energy_ev	-4396.54652
PM7_Electronic_Energy_ev	-39821.69286
PM7_Dipole_Debye	3.79392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	377.41
PM7_COSMO_Volue_cubic_ang	516.21
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.513
PM7_Global_Hardness_ev	4.2565
PM7_Global_Softness_ev	0.2349348055914484
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.064125
PM7_Electrophilicity_ev	2.7796734699870784
OPENEYE_Name	5-chloro-2,4-dihydroxy-6-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
SMILES	c1(c(c(c(c(c1O)CC=C(C)CCC=C(C)CCC=C(C)C)O)Cl)C)C=O
Canonical_SMILES	O=Cc1c(O)c(C/C=C(/CC/C=C(/CCC=C(C)C)C)C)c(c(c1C)Cl)O
InChI	1/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3
InChI_3D	1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
AuxInfo	1/0/N:16,17,18,15,14,20,21,9,23,10,22,8,19,7,12,13,11,2,3,1,6,4,5,27,24,25,26/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s1;;;;w8;d9;w10;s2;s11;s12;s12;s13;s3s8;s9;s10;s11s21;s13s20;d7;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;2.5981,-.505,0;3.459,-4.0063,0;6.0607,-1.51,0;3.4648,-.0063,0;2.5937,-3.505,0;6.0593,-2.51,0;-2.3856,2.3732,0;3.4663,.9937,0;1.727,-4.0038,0;2.5952,-2.505,0;6.9246,-3.0113,0;1.7328,-.0038,0;4.3258,-3.5075,0;5.1954,-1.0088,0;4.3301,-.5075,0;5.1925,-3.0088,0;-2.5995,.495,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.7321,-.5038,0;2.5974,-1.005,0;3.4583,-4.5063,0;6.4941,-1.2607,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;1.9764,-4.4371,0;1.4776,-3.5704,0;1.2936,-4.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5959,-2.005,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;1.9834,.4289,0;1.4822,-.4364,0;4.0764,-3.0741,0;4.5752,-3.9409,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4419,-3.4422,0;4.9432,-2.5754,0;.433,-1.25,0;1.7365,2.5001,0;
Duplicates	ChEBI182013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182013.sdf