CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9909 (4530)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey RMTXUPIIESNLPW-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 5.77

logP 6.2835

PSA 40.46

MR 101.804

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.73396

PM7_Total_Energy_ev -3602.28085

PM7_Electronic_Energy_ev -28108.07563

PM7_Dipole_Debye 2.03428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 399.65

PM7_COSMO_Volue_cubic_ang 456.52

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.233501794124243

OPENEYE_Name 3-[(8~{E},11~{E})-pentadeca-8,11-dienyl]benzene-1,2-diol

SMILES c1cc(c(c(c1)O)O)CCCCCCCC=CCC=CCCC

Canonical_SMILES CCC/C=C/C/C=C/CCCCCCCc1cccc(c1O)O

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

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

AuxInfo 1/0/N:11,16,14,9,7,13,8,10,15,18,20,21,19,17,1,12,2,3,4,5,6,22,23/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-9.5454,7.4771,0;-7.8104,6.4822,0;-10.41,6.9746,0;-7.8075,5.4822,0;-10.4011,3.9746,0;-1.735,2.0001,0;-8.6779,6.9797,0;-10.407,5.9746,0;-6.94,4.9848,0;-10.4041,4.9746,0;-2.6025,2.4976,0;-6.0725,4.4874,0;-3.47,2.995,0;-5.205,3.9899,0;-4.3375,3.4925,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-9.5469,7.9771,0;-7.3782,6.7335,0;-10.8437,7.2233,0;-8.2397,5.231,0;-9.9011,3.9761,0;-10.9011,3.9731,0;-10.3996,3.4746,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-8.4292,7.4134,0;-8.9266,6.5459,0;-9.907,5.9761,0;-10.907,5.9731,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-10.9041,4.9731,0;-9.9041,4.9761,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-5.8238,4.9211,0;-6.3212,4.0536,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-4.5862,3.0587,0;-4.0888,3.9262,0;1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI9909;ChEBI140612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9909.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	RMTXUPIIESNLPW-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	5.77
logP	6.2835
PSA	40.46
MR	101.804
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.73396
PM7_Total_Energy_ev	-3602.28085
PM7_Electronic_Energy_ev	-28108.07563
PM7_Dipole_Debye	2.03428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	399.65
PM7_COSMO_Volue_cubic_ang	456.52
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.233501794124243
OPENEYE_Name	3-[(8~{E},11~{E})-pentadeca-8,11-dienyl]benzene-1,2-diol
SMILES	c1cc(c(c(c1)O)O)CCCCCCCC=CCC=CCCC
Canonical_SMILES	CCC/C=C/C/C=C/CCCCCCCc1cccc(c1O)O
InChI	1/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3
InChI_3D	1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+
AuxInfo	1/0/N:11,16,14,9,7,13,8,10,15,18,20,21,19,17,1,12,2,3,4,5,6,22,23/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;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,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-9.5454,7.4771,0;-7.8104,6.4822,0;-10.41,6.9746,0;-7.8075,5.4822,0;-10.4011,3.9746,0;-1.735,2.0001,0;-8.6779,6.9797,0;-10.407,5.9746,0;-6.94,4.9848,0;-10.4041,4.9746,0;-2.6025,2.4976,0;-6.0725,4.4874,0;-3.47,2.995,0;-5.205,3.9899,0;-4.3375,3.4925,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-9.5469,7.9771,0;-7.3782,6.7335,0;-10.8437,7.2233,0;-8.2397,5.231,0;-9.9011,3.9761,0;-10.9011,3.9731,0;-10.3996,3.4746,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-8.4292,7.4134,0;-8.9266,6.5459,0;-9.907,5.9761,0;-10.907,5.9731,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-10.9041,4.9731,0;-9.9041,4.9761,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-5.8238,4.9211,0;-6.3212,4.0536,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-4.5862,3.0587,0;-4.0888,3.9262,0;1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI9909;ChEBI140612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9909.sdf