CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI146 (36)

Formula C₂₁H₃₄O

MW 302.5

InChIKey YLKVIMNNMLKUGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

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 7.09

logP 6.8019

PSA 20.23

MR 100.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.77707

PM7_Total_Energy_ev -3334.80803

PM7_Electronic_Energy_ev -24583.91858

PM7_Dipole_Debye 2.01556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 418.17

PM7_COSMO_Volue_cubic_ang 442.74

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 2.21121286701209

OPENEYE_Name 3-[(~{Z})-pentadec-8-enyl]phenol

SMILES c1cc(cc(c1)O)CCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCc1cccc(c1)O

InChI 1/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3

InChI_3D 1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-

AuxInfo 1/0/N:9,13,17,19,15,11,7,8,12,16,20,21,18,14,1,10,2,3,4,5,6,22/rA:56nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18s20;s6;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;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;7.7884,-4.5125,0;7.7899,-3.5125,0;2.5879,-7.505,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;3.4547,-7.0063,0;2.5981,-.505,0;6.0549,-5.51,0;6.0593,-2.51,0;4.3214,-6.5075,0;3.4634,-1.0063,0;5.1882,-6.0088,0;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;8.2211,-4.7632,0;8.2233,-3.2632,0;2.3386,-7.0716,0;2.8373,-7.9384,0;2.1546,-7.7544,0;1.9834,.4289,0;1.4822,-.4364,0;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;3.7041,-7.4396,0;3.2053,-6.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8056,-5.0767,0;6.3043,-5.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5708,-6.9409,0;4.0721,-6.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9388,-5.5754,0;5.4376,-6.4421,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-.433,3.2604,0;

Duplicates ChEBI146;ChEBI180808

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI146.sdf

Formula	C₂₁H₃₄O
MW	302.5
InChIKey	YLKVIMNNMLKUGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
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	7.09
logP	6.8019
PSA	20.23
MR	100.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.77707
PM7_Total_Energy_ev	-3334.80803
PM7_Electronic_Energy_ev	-24583.91858
PM7_Dipole_Debye	2.01556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	418.17
PM7_COSMO_Volue_cubic_ang	442.74
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	2.21121286701209
OPENEYE_Name	3-[(~{Z})-pentadec-8-enyl]phenol
SMILES	c1cc(cc(c1)O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCc1cccc(c1)O
InChI	1/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3
InChI_3D	1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-
AuxInfo	1/0/N:9,13,17,19,15,11,7,8,12,16,20,21,18,14,1,10,2,3,4,5,6,22/rA:56nCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18s20;s6;s1;s2;s3;s4;s7;s8;s9;s9;s9;s10;s10;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;7.7884,-4.5125,0;7.7899,-3.5125,0;2.5879,-7.505,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;3.4547,-7.0063,0;2.5981,-.505,0;6.0549,-5.51,0;6.0593,-2.51,0;4.3214,-6.5075,0;3.4634,-1.0063,0;5.1882,-6.0088,0;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;8.2211,-4.7632,0;8.2233,-3.2632,0;2.3386,-7.0716,0;2.8373,-7.9384,0;2.1546,-7.7544,0;1.9834,.4289,0;1.4822,-.4364,0;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;3.7041,-7.4396,0;3.2053,-6.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8056,-5.0767,0;6.3043,-5.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5708,-6.9409,0;4.0721,-6.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9388,-5.5754,0;5.4376,-6.4421,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-.433,3.2604,0;
Duplicates	ChEBI146;ChEBI180808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI146.sdf