CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187124 (101570)

Formula C₂₃H₃₂O₂

MW 340.5

InChIKey NFGWJVSRVVXHIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 6.6157

PSA 40.46

MR 110.47

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.15992

PM7_Total_Energy_ev -3846.90728

PM7_Electronic_Energy_ev -32622.93973

PM7_Dipole_Debye 2.04113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 391.56

PM7_COSMO_Volue_cubic_ang 491.68

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 2.2316805002689617

OPENEYE_Name 5-[(5~{Z},8~{Z},11~{Z},14~{Z})-heptadeca-5,8,11,14-tetraenyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCC=CCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCc1cc(O)cc(c1)O

InChI 1/C23H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h3-4,6-7,9-10,12-13,18-20,24-25H,2,5,8,11,14-17H2,1H3

InChI_3D 1S/C23H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h3-4,6-7,9-10,12-13,18-20,24-25H,2,5,8,11,14-17H2,1H3/b4-3-,7-6-,10-9-,13-12-

AuxInfo 1/0/N:15,20,13,11,18,9,7,17,8,10,19,12,14,21,23,22,16,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;;w11;w12;;s4;s7s8;s9s11;s10s12;s13s15;s14;s16;s21s22;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.6523,-6.0138,0;-6.9217,-5.0113,0;-8.6508,-7.0138,0;-6.9231,-4.0113,0;-10.3814,-8.0163,0;-5.1925,-3.0088,0;-10.38,-9.0163,0;-5.194,-2.0088,0;-12.1106,-10.0188,0;-1.7328,-.0038,0;-7.787,-5.5125,0;-9.5161,-7.5151,0;-6.0578,-3.51,0;-11.2453,-9.5176,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.0857,-5.7644,0;-6.4883,-5.2607,0;-8.2175,-7.2632,0;-7.3565,-3.7619,0;-10.8148,-7.7669,0;-4.7592,-3.2582,0;-9.9466,-9.2657,0;-5.6274,-1.7594,0;-12.3612,-9.5862,0;-11.86,-10.4515,0;-12.5432,-10.2695,0;-1.9834,.4289,0;-1.4822,-.4364,0;-7.5364,-5.9452,0;-8.0376,-5.0799,0;-9.7668,-7.0824,0;-9.2655,-7.9477,0;-5.8072,-3.9427,0;-6.3085,-3.0774,0;-11.4959,-9.0849,0;-10.9947,-9.9502,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI187124

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187124.sdf

Formula	C₂₃H₃₂O₂
MW	340.5
InChIKey	NFGWJVSRVVXHIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	6.6157
PSA	40.46
MR	110.47
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.15992
PM7_Total_Energy_ev	-3846.90728
PM7_Electronic_Energy_ev	-32622.93973
PM7_Dipole_Debye	2.04113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	391.56
PM7_COSMO_Volue_cubic_ang	491.68
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	2.2316805002689617
OPENEYE_Name	5-[(5~{Z},8~{Z},11~{Z},14~{Z})-heptadeca-5,8,11,14-tetraenyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCc1cc(O)cc(c1)O
InChI	1/C23H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h3-4,6-7,9-10,12-13,18-20,24-25H,2,5,8,11,14-17H2,1H3
InChI_3D	1S/C23H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h3-4,6-7,9-10,12-13,18-20,24-25H,2,5,8,11,14-17H2,1H3/b4-3-,7-6-,10-9-,13-12-
AuxInfo	1/0/N:15,20,13,11,18,9,7,17,8,10,19,12,14,21,23,22,16,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;;w11;w12;;s4;s7s8;s9s11;s10s12;s13s15;s14;s16;s21s22;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.6523,-6.0138,0;-6.9217,-5.0113,0;-8.6508,-7.0138,0;-6.9231,-4.0113,0;-10.3814,-8.0163,0;-5.1925,-3.0088,0;-10.38,-9.0163,0;-5.194,-2.0088,0;-12.1106,-10.0188,0;-1.7328,-.0038,0;-7.787,-5.5125,0;-9.5161,-7.5151,0;-6.0578,-3.51,0;-11.2453,-9.5176,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.0857,-5.7644,0;-6.4883,-5.2607,0;-8.2175,-7.2632,0;-7.3565,-3.7619,0;-10.8148,-7.7669,0;-4.7592,-3.2582,0;-9.9466,-9.2657,0;-5.6274,-1.7594,0;-12.3612,-9.5862,0;-11.86,-10.4515,0;-12.5432,-10.2695,0;-1.9834,.4289,0;-1.4822,-.4364,0;-7.5364,-5.9452,0;-8.0376,-5.0799,0;-9.7668,-7.0824,0;-9.2655,-7.9477,0;-5.8072,-3.9427,0;-6.3085,-3.0774,0;-11.4959,-9.0849,0;-10.9947,-9.9502,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI187124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187124.sdf