CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18092 (6821)

Formula C₃₀H₄₂O

MW 418.66

InChIKey YKSARTKNUYWHKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.84

logP 8.5153

PSA 20.23

MR 140.846

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.98932

PM7_Total_Energy_ev -4545.50789

PM7_Electronic_Energy_ev -38375.75117

PM7_Dipole_Debye 1.64471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.799

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 541.76

PM7_COSMO_Volue_cubic_ang 602.52

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 7.799

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 2.6531172534707315

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CO)C)C)C

Canonical_SMILES OC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)/C)/C

InChI 1/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3

InChI_3D 1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

AuxInfo 1/0/N:25,26,24,27,23,28,29,5,6,7,8,20,11,12,9,10,13,14,19,4,3,21,30,16,17,15,18,2,1,22,31/E:(6,7)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;s4w13;s9w11;s10w12;w14;s2;s19;s20;s1s21;s2;s15;s16;s17;s18;s22;s22;s18;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-4.116,-.3785,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-10.163,-10.8872,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8481,-.381,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-11.0283,-11.3885,0;-2.7195,.8296,0;-2.34,2.6473,0;-9.2962,-11.386,0;-8.4295,-11.8847,0;-3.2485,-1.3772,0;-4.1167,.1215,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-11.2789,-10.9559,0;-10.7776,-11.8212,0;-11.4609,-11.6391,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.4287,-12.3847,0;

Duplicates ChEBI18092

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18092.sdf

Formula	C₃₀H₄₂O
MW	418.66
InChIKey	YKSARTKNUYWHKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.84
logP	8.5153
PSA	20.23
MR	140.846
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.98932
PM7_Total_Energy_ev	-4545.50789
PM7_Electronic_Energy_ev	-38375.75117
PM7_Dipole_Debye	1.64471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.799
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	541.76
PM7_COSMO_Volue_cubic_ang	602.52
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	7.799
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	2.6531172534707315
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CO)C)C)C
Canonical_SMILES	OC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)/C)/C
InChI	1/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3
InChI_3D	1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
AuxInfo	1/0/N:25,26,24,27,23,28,29,5,6,7,8,20,11,12,9,10,13,14,19,4,3,21,30,16,17,15,18,2,1,22,31/E:(6,7)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;s4w13;s9w11;s10w12;w14;s2;s19;s20;s1s21;s2;s15;s16;s17;s18;s22;s22;s18;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-4.116,-.3785,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-10.163,-10.8872,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8481,-.381,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-11.0283,-11.3885,0;-2.7195,.8296,0;-2.34,2.6473,0;-9.2962,-11.386,0;-8.4295,-11.8847,0;-3.2485,-1.3772,0;-4.1167,.1215,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-11.2789,-10.9559,0;-10.7776,-11.8212,0;-11.4609,-11.6391,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.4287,-12.3847,0;
Duplicates	ChEBI18092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18092.sdf