CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27705_s0 (7772)

Formula C₄₀H₅₆

MW 536.88

InChIKey WGIYGODPCLMGQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

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 13.71

logP 12.6278

PSA 0

MR 186.332

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.22055

PM7_Total_Energy_ev -5667.15959

PM7_Electronic_Energy_ev -53695.01106

PM7_Dipole_Debye 1.36785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.68

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 692.28

PM7_COSMO_Volue_cubic_ang 808.45

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 7.68

PM7_Energy_Gap_ev 6.861

PM7_Global_Hardness_ev 3.4305

PM7_Global_Softness_ev 0.2915026963999417

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -0.857625

PM7_Electrophilicity_ev 2.6320143200699606

OPENEYE_Name (6~{R})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene

SMILES C1=C(C(C(CC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C

InChI 1/C40H56/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/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3

InChI_3D 1S/C40H56/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/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1

AuxInfo 1/0/N:35,36,30,31,34,32,33,29,37,38,3,4,39,5,7,6,25,18,11,12,40,8,9,15,13,10,14,1,16,17,26,24,19,20,23,21,22,2,27,28/E:(1,2)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;;w5;w6;w7;s3;s4;s5;s6;s7;;w16;;s8w11;s9w12;s10w13;w14s16;w15;d18;s1;s25;s2s17;s26s27;s2;s19;s20;s21;s22;s23;s24;s24;s28;s28;s18;s23s39;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;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;s37;s38;s38;s38;s39;s39;s40;s40;/rC:;-.8675,.4975,0;-9.7496,4.317,0;-9.1053,3.5522,0;-10.3579,7.7273,0;-5.8478,2.3738,0;-10.9661,11.1375,0;-9.7136,6.9625,0;-6.4921,3.1386,0;-10.3218,10.3728,0;-9.4095,5.2573,0;-8.1209,3.7278,0;-10.0177,8.6676,0;-4.8634,2.5494,0;-10.626,12.0779,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-14.2236,12.3159,0;-10.0538,6.0221,0;-7.4766,2.963,0;-10.662,9.4324,0;-4.2191,1.7846,0;-11.2703,12.8427,0;-14.5638,11.3756,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-11.0382,5.8465,0;-7.8168,2.0226,0;-11.6465,9.2568,0;-4.5592,.8443,0;-10.9301,13.7831,0;-15.5483,11.2,0;-13.9195,10.6108,0;-1.1275,3.3488,0;1.1275,3.3488,0;-13.2392,12.4915,0;-12.2547,12.6671,0;0,-.5,0;-10.2419,4.2292,0;-9.2754,3.082,0;-10.8501,7.6395,0;-6.0179,1.9036,0;-11.4584,11.0498,0;-9.2214,7.0503,0;-6.322,3.6088,0;-9.8296,10.4606,0;-8.9172,5.3451,0;-7.9508,4.198,0;-9.5255,8.7554,0;-4.6933,3.0196,0;-10.1337,12.1657,0;-3.0645,2.4304,0;-2.7604,.7252,0;-14.5458,12.6983,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-11.126,6.3388,0;-10.9504,5.3543,0;-11.5305,5.7587,0;-7.3466,1.8526,0;-8.2869,2.1927,0;-7.9868,1.5525,0;-11.7343,9.7491,0;-11.5587,8.7646,0;-12.1387,9.169,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-10.4599,13.613,0;-11.4003,13.9531,0;-10.76,14.2532,0;-15.6361,11.6922,0;-15.4605,10.7077,0;-16.0405,11.1122,0;-14.3019,10.2886,0;-13.5371,10.9329,0;-13.5974,10.2284,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-13.1514,11.9993,0;-13.327,12.9837,0;-12.3425,13.1593,0;-12.1669,12.1749,0;

Duplicates ChEBI27705_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27705_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27705_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27705_s0.sdf

Formula	C₄₀H₅₆
MW	536.88
InChIKey	WGIYGODPCLMGQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
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	13.71
logP	12.6278
PSA	0
MR	186.332
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.22055
PM7_Total_Energy_ev	-5667.15959
PM7_Electronic_Energy_ev	-53695.01106
PM7_Dipole_Debye	1.36785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.68
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	692.28
PM7_COSMO_Volue_cubic_ang	808.45
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	7.68
PM7_Energy_Gap_ev	6.861
PM7_Global_Hardness_ev	3.4305
PM7_Global_Softness_ev	0.2915026963999417
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-0.857625
PM7_Electrophilicity_ev	2.6320143200699606
OPENEYE_Name	(6~{R})-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-cyclohexene
SMILES	C1=C(C(C(CC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C
InChI	1/C40H56/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/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3
InChI_3D	1S/C40H56/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/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1
AuxInfo	1/0/N:35,36,30,31,34,32,33,29,37,38,3,4,39,5,7,6,25,18,11,12,40,8,9,15,13,10,14,1,16,17,26,24,19,20,23,21,22,2,27,28/E:(1,2)(9,10)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;;w5;w6;w7;s3;s4;s5;s6;s7;;w16;;s8w11;s9w12;s10w13;w14s16;w15;d18;s1;s25;s2s17;s26s27;s2;s19;s20;s21;s22;s23;s24;s24;s28;s28;s18;s23s39;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;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;s37;s38;s38;s38;s39;s39;s40;s40;/rC:;-.8675,.4975,0;-9.7496,4.317,0;-9.1053,3.5522,0;-10.3579,7.7273,0;-5.8478,2.3738,0;-10.9661,11.1375,0;-9.7136,6.9625,0;-6.4921,3.1386,0;-10.3218,10.3728,0;-9.4095,5.2573,0;-8.1209,3.7278,0;-10.0177,8.6676,0;-4.8634,2.5494,0;-10.626,12.0779,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-14.2236,12.3159,0;-10.0538,6.0221,0;-7.4766,2.963,0;-10.662,9.4324,0;-4.2191,1.7846,0;-11.2703,12.8427,0;-14.5638,11.3756,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-11.0382,5.8465,0;-7.8168,2.0226,0;-11.6465,9.2568,0;-4.5592,.8443,0;-10.9301,13.7831,0;-15.5483,11.2,0;-13.9195,10.6108,0;-1.1275,3.3488,0;1.1275,3.3488,0;-13.2392,12.4915,0;-12.2547,12.6671,0;0,-.5,0;-10.2419,4.2292,0;-9.2754,3.082,0;-10.8501,7.6395,0;-6.0179,1.9036,0;-11.4584,11.0498,0;-9.2214,7.0503,0;-6.322,3.6088,0;-9.8296,10.4606,0;-8.9172,5.3451,0;-7.9508,4.198,0;-9.5255,8.7554,0;-4.6933,3.0196,0;-10.1337,12.1657,0;-3.0645,2.4304,0;-2.7604,.7252,0;-14.5458,12.6983,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-11.126,6.3388,0;-10.9504,5.3543,0;-11.5305,5.7587,0;-7.3466,1.8526,0;-8.2869,2.1927,0;-7.9868,1.5525,0;-11.7343,9.7491,0;-11.5587,8.7646,0;-12.1387,9.169,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-10.4599,13.613,0;-11.4003,13.9531,0;-10.76,14.2532,0;-15.6361,11.6922,0;-15.4605,10.7077,0;-16.0405,11.1122,0;-14.3019,10.2886,0;-13.5371,10.9329,0;-13.5974,10.2284,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-13.1514,11.9993,0;-13.327,12.9837,0;-12.3425,13.1593,0;-12.1669,12.1749,0;
Duplicates	ChEBI27705_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27705_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27705_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27705_s0.sdf