CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27533 (7659)

Formula C₄₀H₅₈

MW 538.9

InChIKey MICBIPJWKDDGNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 2

XLogP3 0

XLogP 13.14

logP 12.9959

PSA 0

MR 186.806

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.6982

PM7_Total_Energy_ev -5694.88626

PM7_Electronic_Energy_ev -58748.34249

PM7_Dipole_Debye 2.03915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.782

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 661.47

PM7_COSMO_Volue_cubic_ang 815.42

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 7.782

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 2.483788299957989

OPENEYE_Name 2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-1,3,3-trimethyl-cyclohexene

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

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3

InChI_3D 1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

AuxInfo 1/0/N:32,33,30,29,34,31,28,27,35,36,6,5,37,8,38,7,24,15,12,11,40,10,9,16,14,39,13,23,4,3,25,21,19,18,22,20,17,2,1,26/E:(1,2)(9,10)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;;s4w13;s9w11;s10w12;w14;d15;w16;s2;s23;s24;s1s25;s2;s17;s18;s19;s20;s21;s21;s22;s26;s26;s15;s16;s20s38;s22s37;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-3.467,-.0025,0;-6.9239,-5.0075,0;-6.9224,-6.0075,0;-5.1962,-2.005,0;-8.6501,-9.01,0;-5.1947,-3.005,0;-8.6516,-8.01,0;-6.0586,-4.5063,0;-7.7877,-6.5088,0;-4.3309,-1.5038,0;-7.7834,-9.5088,0;-4.3207,-8.5038,0;-5.1817,-12.005,0;-4.3323,-.5038,0;-6.06,-3.5063,0;-7.7863,-7.5088,0;-7.7819,-10.5088,0;-3.4554,-8.0025,0;-4.3164,-11.5038,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1991,-.005,0;-6.9268,-3.0075,0;-6.9195,-8.0075,0;-8.6472,-11.01,0;-3.4569,-7.0025,0;-2.5887,-8.5012,0;-3.4496,-12.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.3193,-9.5038,0;-6.0484,-11.5063,0;-6.9152,-11.0075,0;-4.3178,-10.5038,0;-2.5996,-1.0013,0;-3.4678,.4975,0;-7.3573,-4.7582,0;-6.4891,-6.2569,0;-5.6296,-1.7557,0;-9.0828,-9.2607,0;-4.7614,-3.2544,0;-9.085,-7.7607,0;-5.6252,-4.7557,0;-8.2211,-6.2594,0;-3.8975,-1.7531,0;-7.3507,-9.2582,0;-4.7541,-8.2544,0;-5.181,-12.505,0;.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;-5.4485,-.4384,0;-4.9497,.4283,0;-5.6325,.2443,0;-6.6774,-2.5742,0;-7.1762,-3.4409,0;-7.3602,-2.7582,0;-7.1689,-8.4409,0;-6.6702,-7.5742,0;-6.4862,-8.2569,0;-8.8979,-10.5774,0;-8.3966,-11.4427,0;-9.0799,-11.2607,0;-3.9569,-7.0032,0;-2.9569,-7.0018,0;-3.4576,-6.5025,0;-2.3393,-8.0679,0;-2.8381,-8.9346,0;-2.1553,-8.7506,0;-3.699,-12.4359,0;-3.2003,-11.5691,0;-3.0163,-12.2519,0;-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;-4.8193,-9.5045,0;-3.8193,-9.503,0;-5.7991,-11.0729,0;-6.2978,-11.9396,0;-7.1646,-11.4409,0;-6.6658,-10.5742,0;-3.8178,-10.503,0;-4.8178,-10.5045,0;

Duplicates ChEBI27533

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27533.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27533.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27533.sdf

Formula	C₄₀H₅₈
MW	538.9
InChIKey	MICBIPJWKDDGNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	2
XLogP3	0
XLogP	13.14
logP	12.9959
PSA	0
MR	186.806
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.6982
PM7_Total_Energy_ev	-5694.88626
PM7_Electronic_Energy_ev	-58748.34249
PM7_Dipole_Debye	2.03915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.782
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	661.47
PM7_COSMO_Volue_cubic_ang	815.42
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	7.782
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	2.483788299957989
OPENEYE_Name	2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-1,3,3-trimethyl-cyclohexene
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3
InChI_3D	1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
AuxInfo	1/0/N:32,33,30,29,34,31,28,27,35,36,6,5,37,8,38,7,24,15,12,11,40,10,9,16,14,39,13,23,4,3,25,21,19,18,22,20,17,2,1,26/E:(1,2)(9,10)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;;s4w13;s9w11;s10w12;w14;d15;w16;s2;s23;s24;s1s25;s2;s17;s18;s19;s20;s21;s21;s22;s26;s26;s15;s16;s20s38;s22s37;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-3.467,-.0025,0;-6.9239,-5.0075,0;-6.9224,-6.0075,0;-5.1962,-2.005,0;-8.6501,-9.01,0;-5.1947,-3.005,0;-8.6516,-8.01,0;-6.0586,-4.5063,0;-7.7877,-6.5088,0;-4.3309,-1.5038,0;-7.7834,-9.5088,0;-4.3207,-8.5038,0;-5.1817,-12.005,0;-4.3323,-.5038,0;-6.06,-3.5063,0;-7.7863,-7.5088,0;-7.7819,-10.5088,0;-3.4554,-8.0025,0;-4.3164,-11.5038,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.1991,-.005,0;-6.9268,-3.0075,0;-6.9195,-8.0075,0;-8.6472,-11.01,0;-3.4569,-7.0025,0;-2.5887,-8.5012,0;-3.4496,-12.0025,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.3193,-9.5038,0;-6.0484,-11.5063,0;-6.9152,-11.0075,0;-4.3178,-10.5038,0;-2.5996,-1.0013,0;-3.4678,.4975,0;-7.3573,-4.7582,0;-6.4891,-6.2569,0;-5.6296,-1.7557,0;-9.0828,-9.2607,0;-4.7614,-3.2544,0;-9.085,-7.7607,0;-5.6252,-4.7557,0;-8.2211,-6.2594,0;-3.8975,-1.7531,0;-7.3507,-9.2582,0;-4.7541,-8.2544,0;-5.181,-12.505,0;.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;-5.4485,-.4384,0;-4.9497,.4283,0;-5.6325,.2443,0;-6.6774,-2.5742,0;-7.1762,-3.4409,0;-7.3602,-2.7582,0;-7.1689,-8.4409,0;-6.6702,-7.5742,0;-6.4862,-8.2569,0;-8.8979,-10.5774,0;-8.3966,-11.4427,0;-9.0799,-11.2607,0;-3.9569,-7.0032,0;-2.9569,-7.0018,0;-3.4576,-6.5025,0;-2.3393,-8.0679,0;-2.8381,-8.9346,0;-2.1553,-8.7506,0;-3.699,-12.4359,0;-3.2003,-11.5691,0;-3.0163,-12.2519,0;-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;-4.8193,-9.5045,0;-3.8193,-9.503,0;-5.7991,-11.0729,0;-6.2978,-11.9396,0;-7.1646,-11.4409,0;-6.6658,-10.5742,0;-3.8178,-10.503,0;-4.8178,-10.5045,0;
Duplicates	ChEBI27533
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27533.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27533.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27533.sdf