CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3359 (1200)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey WVOLTBSCXRRQFR-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 5.5447

PSA 77.76

MR 106.808

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.69527

PM7_Total_Energy_ev -4289.21841

PM7_Electronic_Energy_ev -36679.71463

PM7_Dipole_Debye 2.45336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 391.65

PM7_COSMO_Volue_cubic_ang 466.61

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.6510335759567973

OPENEYE_Name 2,4-dihydroxy-3-[(1~{R},6~{R})-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-6-pentyl-benzoic acid

SMILES c1c(c(c(c(c1O)C2C=C(CCC2C(=C)C)C)O)C(=O)O)CCCCC

Canonical_SMILES CCCCCc1cc(O)c(c(c1C(=O)O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C

InChI 1/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1

AuxInfo 1/1/N:18,9,17,16,20,22,21,19,12,13,7,1,11,8,4,15,14,5,2,3,6,10,24,25,23,26/E:(25,26)/F:18,9,17,16,20,22,21,19,12,13,7,1,11,8,4,15,14,5,2,3,6,10,24,25,26,23/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s2;d9;s8;s12;s3s7;s11s13s14;s8;s11;;s4;s18;s19;s20s21;d10;s5;s6;s10;s1;s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.7248,1.427,0;3.7093,1.2513,0;4.6268,4.951,0;-1.735,2.0001,0;3.6408,4.7841,0;4.358,2.0123,0;4.0189,2.9586,0;2.3856,2.3732,0;3.031,3.1438,0;4.0467,.31,0;3.0033,5.5546,0;-5.194,-2.0088,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;0,-.5,0;2.402,1.0451,0;4.9455,4.5658,0;4.801,5.4197,0;4.7925,2.2598,0;4.6768,1.6271,0;4.0233,3.4586,0;4.5119,3.042,0;2.0646,2.7566,0;2.5987,3.3951,0;3.576,.1413,0;4.5173,.4787,0;4.2153,-.1607,0;2.6181,5.2359,0;3.3885,5.8733,0;2.6846,5.9398,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;1.7321,-.5038,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates ChEBI3359

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3359.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	WVOLTBSCXRRQFR-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	5.5447
PSA	77.76
MR	106.808
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.69527
PM7_Total_Energy_ev	-4289.21841
PM7_Electronic_Energy_ev	-36679.71463
PM7_Dipole_Debye	2.45336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	391.65
PM7_COSMO_Volue_cubic_ang	466.61
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.6510335759567973
OPENEYE_Name	2,4-dihydroxy-3-[(1~{R},6~{R})-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-6-pentyl-benzoic acid
SMILES	c1c(c(c(c(c1O)C2C=C(CCC2C(=C)C)C)O)C(=O)O)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c(c(c1C(=O)O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChI	1/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
AuxInfo	1/1/N:18,9,17,16,20,22,21,19,12,13,7,1,11,8,4,15,14,5,2,3,6,10,24,25,23,26/E:(25,26)/F:18,9,17,16,20,22,21,19,12,13,7,1,11,8,4,15,14,5,2,3,6,10,24,25,26,23/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;s2;d9;s8;s12;s3s7;s11s13s14;s8;s11;;s4;s18;s19;s20s21;d10;s5;s6;s10;s1;s7;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.7248,1.427,0;3.7093,1.2513,0;4.6268,4.951,0;-1.735,2.0001,0;3.6408,4.7841,0;4.358,2.0123,0;4.0189,2.9586,0;2.3856,2.3732,0;3.031,3.1438,0;4.0467,.31,0;3.0033,5.5546,0;-5.194,-2.0088,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;0,-.5,0;2.402,1.0451,0;4.9455,4.5658,0;4.801,5.4197,0;4.7925,2.2598,0;4.6768,1.6271,0;4.0233,3.4586,0;4.5119,3.042,0;2.0646,2.7566,0;2.5987,3.3951,0;3.576,.1413,0;4.5173,.4787,0;4.2153,-.1607,0;2.6181,5.2359,0;3.3885,5.8733,0;2.6846,5.9398,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;1.7321,-.5038,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	ChEBI3359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3359.sdf