CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190068_s0 (104167)

Formula C₂₇H₃₈O₂

MW 394.6

InChIKey WBZDTPSENKZGHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 6.211

PSA 40.46

MR 127.171

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.95784

PM7_Total_Energy_ev -4418.36233

PM7_Electronic_Energy_ev -36135.24825

PM7_Dipole_Debye 3.45

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 500.66

PM7_COSMO_Volue_cubic_ang 558.69

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 2.6721025632168027

OPENEYE_Name (1~{R})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

SMILES C(#CC(=CC=CC(=CC=CC=C(C)CCCO)C)C)C1=C(CC(CC1(C)C)O)C

Canonical_SMILES OCCC/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C)C)/C

InChI 1/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3

InChI_3D 1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+/t25-/m1/s1

AuxInfo 1/0/N:21,22,20,19,23,24,5,6,7,26,10,11,8,9,25,2,1,27,15,16,13,14,12,4,17,3,18,29,28/E:(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;w7;s7;s5;s6;s2w9;s8w10;w11;s4;;s15s16;s3s16;s4;s12;s13;s14;s18;s18;s14;s25;s26;s17;s27;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-.8675,-.4975,0;-8.6588,-3.0101,0;-9.5256,-2.5113,0;-5.1947,-3.005,0;-6.0615,-2.5063,0;-4.3294,-2.5038,0;-7.7935,-2.5088,0;-10.3909,-3.0126,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-11.2576,-2.5138,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1976,-1.005,0;-6.9253,-4.0075,0;-12.1229,-3.0151,0;-3.4578,.6979,0;-2.34,2.6473,0;-11.2591,-1.5138,0;-11.2605,-.5138,0;-11.262,.4862,0;.605,2.6473,0;-11.2634,1.4862,0;-8.6581,-3.5101,0;-9.5263,-2.0113,0;-5.194,-3.505,0;-6.0622,-2.0063,0;-3.8961,-2.7531,0;-7.7943,-2.0088,0;-10.3902,-3.5126,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9483,-.5717,0;-5.447,-1.4384,0;-5.631,-.7557,0;-6.4253,-4.0068,0;-7.4253,-4.0083,0;-6.9246,-4.5075,0;-11.8723,-3.4477,0;-12.3736,-2.5824,0;-12.5556,-3.2657,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-11.7591,-1.5146,0;-10.7591,-1.5131,0;-11.7605,-.5146,0;-10.7605,-.5131,0;-11.762,.4854,0;-10.762,.4869,0;1.0977,2.7322,0;-11.6968,1.7355,0;

Duplicates ChEBI190068_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190068_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190068_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190068_s0.sdf

Formula	C₂₇H₃₈O₂
MW	394.6
InChIKey	WBZDTPSENKZGHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	6.211
PSA	40.46
MR	127.171
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.95784
PM7_Total_Energy_ev	-4418.36233
PM7_Electronic_Energy_ev	-36135.24825
PM7_Dipole_Debye	3.45
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	500.66
PM7_COSMO_Volue_cubic_ang	558.69
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	2.6721025632168027
OPENEYE_Name	(1~{R})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
SMILES	C(#CC(=CC=CC(=CC=CC=C(C)CCCO)C)C)C1=C(CC(CC1(C)C)O)C
Canonical_SMILES	OCCC/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C)C)/C
InChI	1/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3
InChI_3D	1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+/t25-/m1/s1
AuxInfo	1/0/N:21,22,20,19,23,24,5,6,7,26,10,11,8,9,25,2,1,27,15,16,13,14,12,4,17,3,18,29,28/E:(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;w7;s7;s5;s6;s2w9;s8w10;w11;s4;;s15s16;s3s16;s4;s12;s13;s14;s18;s18;s14;s25;s26;s17;s27;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-2.6003,-.5013,0;-3.4656,-1.0025,0;-1.735,0,0;-.8675,-.4975,0;-8.6588,-3.0101,0;-9.5256,-2.5113,0;-5.1947,-3.005,0;-6.0615,-2.5063,0;-4.3294,-2.5038,0;-7.7935,-2.5088,0;-10.3909,-3.0126,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-11.2576,-2.5138,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1976,-1.005,0;-6.9253,-4.0075,0;-12.1229,-3.0151,0;-3.4578,.6979,0;-2.34,2.6473,0;-11.2591,-1.5138,0;-11.2605,-.5138,0;-11.262,.4862,0;.605,2.6473,0;-11.2634,1.4862,0;-8.6581,-3.5101,0;-9.5263,-2.0113,0;-5.194,-3.505,0;-6.0622,-2.0063,0;-3.8961,-2.7531,0;-7.7943,-2.0088,0;-10.3902,-3.5126,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-4.9483,-.5717,0;-5.447,-1.4384,0;-5.631,-.7557,0;-6.4253,-4.0068,0;-7.4253,-4.0083,0;-6.9246,-4.5075,0;-11.8723,-3.4477,0;-12.3736,-2.5824,0;-12.5556,-3.2657,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-11.7591,-1.5146,0;-10.7591,-1.5131,0;-11.7605,-.5146,0;-10.7605,-.5131,0;-11.762,.4854,0;-10.762,.4869,0;1.0977,2.7322,0;-11.6968,1.7355,0;
Duplicates	ChEBI190068_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190068_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190068_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190068_s0.sdf