CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182036 (97333)

Formula C₂₃H₃₂O₄

MW 372.5

InChIKey ZVMKPMYSSLDZJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 5.3643

PSA 77.76

MR 112.845

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.83313

PM7_Total_Energy_ev -4438.15873

PM7_Electronic_Energy_ev -39628.94506

PM7_Dipole_Debye 5.79627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 382.6

PM7_COSMO_Volue_cubic_ang 513.05

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.8089854736328124

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

SMILES c1c(c(c(c(c1O)CC=C(C)CCC=C(C)CCC=C(C)C)O)C=O)CO

Canonical_SMILES OCc1cc(O)c(c(c1C=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C23H32O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-20-22(26)13-19(14-24)21(15-25)23(20)27/h7,9,11,13,15,24,26-27H,5-6,8,10,12,14H2,1-4H3

InChI_3D 1S/C23H32O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-20-22(26)13-19(14-24)21(15-25)23(20)27/h7,9,11,13,15,24,26-27H,5-6,8,10,12,14H2,1-4H3/b17-9+,18-11+

AuxInfo 1/0/N:15,16,17,14,20,21,9,23,10,22,8,18,1,19,7,12,13,11,3,4,2,5,6,27,24,25,26/E:(1,2)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;;;w8;d9;w10;s11;s12;s12;s13;s4s8;s3;s9;s10;s11s21;s13s20;d7;s5;s6;s19;s1;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6025,2.4976,0;8.675,5.9797,0;6.0695,3.4874,0;3.467,1.995,0;9.5395,5.4771,0;6.0725,4.4874,0;3.4641,.995,0;10.407,5.9746,0;9.5366,4.4771,0;5.2079,4.9899,0;1.735,2.0001,0;-1.7328,-.0038,0;7.8075,5.4822,0;5.202,2.9899,0;4.3345,2.4925,0;6.94,4.9848,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5981,-.505,0;0,-.5,0;-2.1673,1.7489,0;2.604,2.9976,0;8.6764,6.4797,0;6.5018,3.2361,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;10.6557,5.5408,0;10.1583,6.4083,0;10.8408,6.2233,0;10.0366,4.4757,0;9.0366,4.4786,0;9.5351,3.9771,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4822,-.4364,0;-1.9834,.4289,0;8.0562,5.0485,0;7.5588,5.916,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;6.6913,5.4185,0;7.1887,4.5511,0;2.1662,.2456,0;-.433,3.2604,0;-2.5974,-1.005,0;

Duplicates ChEBI182036

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182036.sdf

Formula	C₂₃H₃₂O₄
MW	372.5
InChIKey	ZVMKPMYSSLDZJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	5.3643
PSA	77.76
MR	112.845
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.83313
PM7_Total_Energy_ev	-4438.15873
PM7_Electronic_Energy_ev	-39628.94506
PM7_Dipole_Debye	5.79627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	382.6
PM7_COSMO_Volue_cubic_ang	513.05
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.8089854736328124
OPENEYE_Name	2,4-dihydroxy-6-(hydroxymethyl)-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
SMILES	c1c(c(c(c(c1O)CC=C(C)CCC=C(C)CCC=C(C)C)O)C=O)CO
Canonical_SMILES	OCc1cc(O)c(c(c1C=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C23H32O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-20-22(26)13-19(14-24)21(15-25)23(20)27/h7,9,11,13,15,24,26-27H,5-6,8,10,12,14H2,1-4H3
InChI_3D	1S/C23H32O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-20-22(26)13-19(14-24)21(15-25)23(20)27/h7,9,11,13,15,24,26-27H,5-6,8,10,12,14H2,1-4H3/b17-9+,18-11+
AuxInfo	1/0/N:15,16,17,14,20,21,9,23,10,22,8,18,1,19,7,12,13,11,3,4,2,5,6,27,24,25,26/E:(1,2)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s2;;;;w8;d9;w10;s11;s12;s12;s13;s4s8;s3;s9;s10;s11s21;s13s20;d7;s5;s6;s19;s1;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.6025,2.4976,0;8.675,5.9797,0;6.0695,3.4874,0;3.467,1.995,0;9.5395,5.4771,0;6.0725,4.4874,0;3.4641,.995,0;10.407,5.9746,0;9.5366,4.4771,0;5.2079,4.9899,0;1.735,2.0001,0;-1.7328,-.0038,0;7.8075,5.4822,0;5.202,2.9899,0;4.3345,2.4925,0;6.94,4.9848,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5981,-.505,0;0,-.5,0;-2.1673,1.7489,0;2.604,2.9976,0;8.6764,6.4797,0;6.5018,3.2361,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;10.6557,5.5408,0;10.1583,6.4083,0;10.8408,6.2233,0;10.0366,4.4757,0;9.0366,4.4786,0;9.5351,3.9771,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4822,-.4364,0;-1.9834,.4289,0;8.0562,5.0485,0;7.5588,5.916,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;6.6913,5.4185,0;7.1887,4.5511,0;2.1662,.2456,0;-.433,3.2604,0;-2.5974,-1.005,0;
Duplicates	ChEBI182036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182036.sdf