CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185997 (100572)

Formula C₂₃H₃₄O₂

MW 342.52

InChIKey YABYVJPKSFTCBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

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 5.88

logP 6.8397

PSA 40.46

MR 110.944

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.33161

PM7_Total_Energy_ev -3874.61185

PM7_Electronic_Energy_ev -33801.70485

PM7_Dipole_Debye 1.72869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev 0.122

PM7_COSMO_Area_square_ang 391.81

PM7_COSMO_Volue_cubic_ang 503.42

PM7_Electron_Affinity_ev -0.122

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 2.2023519804111507

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

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

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

InChI 1/C23H34O2/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/h6-7,9-10,12-13,18-20,24-25H,2-5,8,11,14-17H2,1H3

InChI_3D 1S/C23H34O2/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/h6-7,9-10,12-13,18-20,24-25H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-

AuxInfo 1/0/N:13,19,23,22,18,12,10,16,8,7,15,9,11,17,21,20,14,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;;w9;w10;;s4;s7s9;s8s10;s11;s12;s13;s14;s17s20;s18;s19s22;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;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;-6.9231,-4.0113,0;-6.9217,-5.0113,0;-5.1925,-3.0088,0;-8.6523,-6.0138,0;-5.194,-2.0088,0;-8.6508,-7.0138,0;-12.9773,-9.5201,0;-1.7328,-.0038,0;-6.0578,-3.51,0;-7.787,-5.5125,0;-4.3287,-1.5075,0;-9.5161,-7.5151,0;-12.112,-9.0188,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-10.3814,-8.0163,0;-11.2467,-8.5176,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3565,-3.7619,0;-6.4883,-5.2607,0;-4.7592,-3.2582,0;-9.0857,-5.7644,0;-5.6274,-1.7594,0;-8.2175,-7.2632,0;-13.228,-9.0874,0;-12.7267,-9.9527,0;-13.41,-9.7707,0;-1.9834,.4289,0;-1.4822,-.4364,0;-5.8072,-3.9427,0;-6.3085,-3.0774,0;-8.0376,-5.0799,0;-7.5364,-5.9452,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-9.7668,-7.0824,0;-9.2655,-7.9477,0;-11.8614,-9.4515,0;-12.3627,-8.5862,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-10.6321,-7.5837,0;-10.1308,-8.449,0;-10.9961,-8.9502,0;-11.4974,-8.0849,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI185997

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185997.sdf

Formula	C₂₃H₃₄O₂
MW	342.52
InChIKey	YABYVJPKSFTCBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
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	5.88
logP	6.8397
PSA	40.46
MR	110.944
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.33161
PM7_Total_Energy_ev	-3874.61185
PM7_Electronic_Energy_ev	-33801.70485
PM7_Dipole_Debye	1.72869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	0.122
PM7_COSMO_Area_square_ang	391.81
PM7_COSMO_Volue_cubic_ang	503.42
PM7_Electron_Affinity_ev	-0.122
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	2.2023519804111507
OPENEYE_Name	5-[(5~{Z},8~{Z},11~{Z})-heptadeca-5,8,11-trienyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCc1cc(O)cc(c1)O
InChI	1/C23H34O2/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/h6-7,9-10,12-13,18-20,24-25H,2-5,8,11,14-17H2,1H3
InChI_3D	1S/C23H34O2/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/h6-7,9-10,12-13,18-20,24-25H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-
AuxInfo	1/0/N:13,19,23,22,18,12,10,16,8,7,15,9,11,17,21,20,14,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;;w9;w10;;s4;s7s9;s8s10;s11;s12;s13;s14;s17s20;s18;s19s22;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;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;-6.9231,-4.0113,0;-6.9217,-5.0113,0;-5.1925,-3.0088,0;-8.6523,-6.0138,0;-5.194,-2.0088,0;-8.6508,-7.0138,0;-12.9773,-9.5201,0;-1.7328,-.0038,0;-6.0578,-3.51,0;-7.787,-5.5125,0;-4.3287,-1.5075,0;-9.5161,-7.5151,0;-12.112,-9.0188,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-10.3814,-8.0163,0;-11.2467,-8.5176,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3565,-3.7619,0;-6.4883,-5.2607,0;-4.7592,-3.2582,0;-9.0857,-5.7644,0;-5.6274,-1.7594,0;-8.2175,-7.2632,0;-13.228,-9.0874,0;-12.7267,-9.9527,0;-13.41,-9.7707,0;-1.9834,.4289,0;-1.4822,-.4364,0;-5.8072,-3.9427,0;-6.3085,-3.0774,0;-8.0376,-5.0799,0;-7.5364,-5.9452,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-9.7668,-7.0824,0;-9.2655,-7.9477,0;-11.8614,-9.4515,0;-12.3627,-8.5862,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-10.6321,-7.5837,0;-10.1308,-8.449,0;-10.9961,-8.9502,0;-11.4974,-8.0849,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI185997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185997.sdf