CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182098 (97372)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey UFMJCOLGRWKUKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 15

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 5.55

logP 6.2835

PSA 40.46

MR 101.804

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.01877

PM7_Total_Energy_ev -3602.57843

PM7_Electronic_Energy_ev -27699.39004

PM7_Dipole_Debye 1.57691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 403.7

PM7_COSMO_Volue_cubic_ang 455.86

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 2.233121999138766

OPENEYE_Name 5-[(8~{E},11~{E})-pentadeca-8,11-dienyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCC=CCC=CCCC

Canonical_SMILES CCC/C=C/C/C=C/CCCCCCCc1cc(O)cc(c1)O

InChI 1/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3

InChI_3D 1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4+,8-7+

AuxInfo 1/0/N:11,16,14,9,7,13,8,10,15,18,20,21,19,17,12,1,2,3,4,5,6,22,23/E:(16,17)(20,21)(22,23)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11s14;s12;s15;s17;s18;s19s20;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.519,-5.5151,0;-7.7884,-4.5125,0;-9.5176,-6.5151,0;-7.7899,-3.5126,0;-12.1135,-8.0188,0;-1.7328,-.0038,0;-8.6537,-5.0138,0;-10.3829,-7.0163,0;-6.9246,-3.0113,0;-11.2482,-7.5176,0;-2.5981,-.505,0;-6.0593,-2.51,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.9524,-5.2657,0;-7.3551,-4.7619,0;-9.0842,-6.7644,0;-8.2233,-3.2632,0;-12.3641,-7.5862,0;-11.8629,-8.4515,0;-12.5461,-8.2695,0;-1.9834,.4289,0;-1.4822,-.4364,0;-8.4031,-5.4465,0;-8.9044,-4.5812,0;-10.6335,-6.5837,0;-10.1323,-7.449,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-10.9976,-7.9502,0;-11.4988,-7.0849,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI182098;ChEBI183673

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182098.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	UFMJCOLGRWKUKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	15
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	5.55
logP	6.2835
PSA	40.46
MR	101.804
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.01877
PM7_Total_Energy_ev	-3602.57843
PM7_Electronic_Energy_ev	-27699.39004
PM7_Dipole_Debye	1.57691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	403.7
PM7_COSMO_Volue_cubic_ang	455.86
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	2.233121999138766
OPENEYE_Name	5-[(8~{E},11~{E})-pentadeca-8,11-dienyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCC=CCC=CCCC
Canonical_SMILES	CCC/C=C/C/C=C/CCCCCCCc1cc(O)cc(c1)O
InChI	1/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3
InChI_3D	1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4+,8-7+
AuxInfo	1/0/N:11,16,14,9,7,13,8,10,15,18,20,21,19,17,12,1,2,3,4,5,6,22,23/E:(16,17)(20,21)(22,23)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11s14;s12;s15;s17;s18;s19s20;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.519,-5.5151,0;-7.7884,-4.5125,0;-9.5176,-6.5151,0;-7.7899,-3.5126,0;-12.1135,-8.0188,0;-1.7328,-.0038,0;-8.6537,-5.0138,0;-10.3829,-7.0163,0;-6.9246,-3.0113,0;-11.2482,-7.5176,0;-2.5981,-.505,0;-6.0593,-2.51,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.9524,-5.2657,0;-7.3551,-4.7619,0;-9.0842,-6.7644,0;-8.2233,-3.2632,0;-12.3641,-7.5862,0;-11.8629,-8.4515,0;-12.5461,-8.2695,0;-1.9834,.4289,0;-1.4822,-.4364,0;-8.4031,-5.4465,0;-8.9044,-4.5812,0;-10.6335,-6.5837,0;-10.1323,-7.449,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-10.9976,-7.9502,0;-11.4988,-7.0849,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI182098;ChEBI183673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182098.sdf