CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190771 (104666)

Formula C₂₁H₃₂O

MW 300.48

InChIKey FAYVLNWNMNHXGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.43

logP 6.5779

PSA 20.23

MR 99.781

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.36329

PM7_Total_Energy_ev -3307.10007

PM7_Electronic_Energy_ev -25606.80629

PM7_Dipole_Debye 1.81567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 394.87

PM7_COSMO_Volue_cubic_ang 443.46

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 9.266

PM7_Global_Hardness_ev 4.633

PM7_Global_Softness_ev 0.2158428663932657

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -1.15825

PM7_Electrophilicity_ev 2.197080077703432

OPENEYE_Name 3-[(8~{E},11~{E})-pentadeca-8,11-dienyl]phenol

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

Canonical_SMILES CCC/C=C/C/C=C/CCCCCCCc1cccc(c1)O

InChI 1/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,2-3,6,9-14,16H2,1H3

InChI_3D 1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,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/rA:54nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;;s5;s7s8;s9;s10;s11s14;s12;s15;s17;s18;s19s20;s6;s1;s2;s3;s4;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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;10.3872,-4.0163,0;8.6566,-3.0138,0;11.254,-3.5176,0;7.7899,-3.5125,0;13.8499,-5.0213,0;1.7328,-.0038,0;9.5219,-3.5151,0;12.1193,-4.0188,0;6.9246,-3.0113,0;12.9846,-4.5201,0;2.5981,-.505,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.194,-2.0088,0;4.3287,-1.5075,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.3865,-4.5163,0;8.6574,-2.5138,0;11.2547,-3.0176,0;7.7892,-4.0125,0;13.5993,-5.454,0;14.1005,-4.5887,0;14.2825,-5.272,0;1.4822,-.4364,0;1.9834,.4289,0;9.7726,-3.0824,0;9.2713,-3.9477,0;11.8687,-4.4515,0;12.3699,-3.5862,0;7.1752,-2.5786,0;6.674,-3.4439,0;13.2352,-4.0874,0;12.734,-4.9527,0;2.3475,-.9377,0;2.8487,-.0724,0;6.3099,-2.0774,0;5.8087,-2.9427,0;3.2128,-1.4389,0;3.714,-.5736,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;-.433,3.2604,0;

Duplicates ChEBI190771

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190771.sdf

Formula	C₂₁H₃₂O
MW	300.48
InChIKey	FAYVLNWNMNHXGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.43
logP	6.5779
PSA	20.23
MR	99.781
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.36329
PM7_Total_Energy_ev	-3307.10007
PM7_Electronic_Energy_ev	-25606.80629
PM7_Dipole_Debye	1.81567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	394.87
PM7_COSMO_Volue_cubic_ang	443.46
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	9.266
PM7_Global_Hardness_ev	4.633
PM7_Global_Softness_ev	0.2158428663932657
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-1.15825
PM7_Electrophilicity_ev	2.197080077703432
OPENEYE_Name	3-[(8~{E},11~{E})-pentadeca-8,11-dienyl]phenol
SMILES	c1cc(cc(c1)O)CCCCCCCC=CCC=CCCC
Canonical_SMILES	CCC/C=C/C/C=C/CCCCCCCc1cccc(c1)O
InChI	1/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,2-3,6,9-14,16H2,1H3
InChI_3D	1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,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/rA:54nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;;s5;s7s8;s9;s10;s11s14;s12;s15;s17;s18;s19s20;s6;s1;s2;s3;s4;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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;10.3872,-4.0163,0;8.6566,-3.0138,0;11.254,-3.5176,0;7.7899,-3.5125,0;13.8499,-5.0213,0;1.7328,-.0038,0;9.5219,-3.5151,0;12.1193,-4.0188,0;6.9246,-3.0113,0;12.9846,-4.5201,0;2.5981,-.505,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.194,-2.0088,0;4.3287,-1.5075,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.3865,-4.5163,0;8.6574,-2.5138,0;11.2547,-3.0176,0;7.7892,-4.0125,0;13.5993,-5.454,0;14.1005,-4.5887,0;14.2825,-5.272,0;1.4822,-.4364,0;1.9834,.4289,0;9.7726,-3.0824,0;9.2713,-3.9477,0;11.8687,-4.4515,0;12.3699,-3.5862,0;7.1752,-2.5786,0;6.674,-3.4439,0;13.2352,-4.0874,0;12.734,-4.9527,0;2.3475,-.9377,0;2.8487,-.0724,0;6.3099,-2.0774,0;5.8087,-2.9427,0;3.2128,-1.4389,0;3.714,-.5736,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;-.433,3.2604,0;
Duplicates	ChEBI190771
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190771.sdf