CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35063_s0 (11465)

Formula C₄₀H₅₈

MW 538.9

InChIKey IGABZIVJSNQMPZ-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 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 13.14

logP 12.8518

PSA 0

MR 186.806

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.87227

PM7_Total_Energy_ev -5694.72263

PM7_Electronic_Energy_ev -57429.58922

PM7_Dipole_Debye 1.12863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.706

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 664.4

PM7_COSMO_Volue_cubic_ang 813.2

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 7.706

PM7_Energy_Gap_ev 6.993

PM7_Global_Hardness_ev 3.4965

PM7_Global_Softness_ev 0.286000286000286

PM7_Chemical_Potential_ev -4.2095

PM7_Electronigativity_ev 4.2095

PM7_Back_Donation_Energy_ev -0.874125

PM7_Electrophilicity_ev 2.53394683969684

OPENEYE_Name (6~{S})-6-[(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]-1,5,5-trimethyl-cyclohexene

SMILES C1=C(C(C(CC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(C)CCC=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(/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/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3

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/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m1/s1

AuxInfo 1/0/N:32,33,29,28,34,31,30,27,35,36,4,3,37,6,38,5,23,15,10,9,40,8,7,16,12,39,11,1,13,14,24,21,18,17,22,20,19,2,25,26/E:(1,2)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;s3;s4;s5;s6;;w13;;;s7w9;s8w10;w11s13;w12;d15;w16;s1;s23;s2s14;s24s25;s2;s17;s18;s19;s20;s21;s21;s22;s26;s26;s15;s16;s20s38;s22s37;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;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:;-.8675,.4975,0;-6.4561,5.7841,0;-7.1004,6.5489,0;-5.8478,2.3738,0;-7.7086,9.9592,0;-6.4921,3.1386,0;-7.0643,9.1944,0;-6.7962,4.8437,0;-6.7602,7.4892,0;-4.8634,2.5494,0;-8.6931,9.7836,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-6.3119,16.3661,0;-8.3169,13.3694,0;-6.1519,4.079,0;-7.4045,8.254,0;-4.2191,1.7846,0;-9.3374,10.5484,0;-5.3274,16.5417,0;-7.3324,13.545,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-5.1675,4.2545,0;-8.389,8.0784,0;-4.5592,.8443,0;-10.3218,10.3728,0;-4.9872,17.4821,0;-4.6831,15.7769,0;-6.6881,12.7803,0;-1.1275,3.3488,0;1.1275,3.3488,0;-6.652,15.4258,0;-8.657,12.4291,0;-8.9972,11.4887,0;-6.9922,14.4854,0;0,-.5,0;-5.9638,5.8719,0;-7.5926,6.4611,0;-6.0179,1.9036,0;-7.5385,10.4293,0;-6.9844,3.0508,0;-6.5721,9.2822,0;-7.2885,4.7559,0;-6.268,7.577,0;-4.6933,3.0196,0;-8.8632,9.3134,0;-3.0645,2.4304,0;-2.7604,.7252,0;-6.634,16.7485,0;-8.639,13.7518,0;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;-5.0797,3.7623,0;-5.2553,4.7468,0;-4.6753,4.3423,0;-8.4767,8.5707,0;-8.3012,7.5862,0;-8.8812,7.9906,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-10.234,9.8805,0;-10.4096,10.865,0;-10.8141,10.285,0;-5.4574,17.6522,0;-4.5171,17.312,0;-4.8172,17.9523,0;-4.3007,16.0991,0;-5.0655,15.4548,0;-4.361,15.3945,0;-7.0705,12.4581,0;-6.3057,13.1024,0;-6.366,12.3979,0;-.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;-7.1222,15.5958,0;-6.1819,15.2557,0;-8.1868,12.259,0;-9.1272,12.5992,0;-9.4674,11.6588,0;-8.527,11.3186,0;-6.522,14.3153,0;-7.4624,14.6555,0;

Duplicates ChEBI35063_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35063_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35063_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35063_s0.sdf

Formula	C₄₀H₅₈
MW	538.9
InChIKey	IGABZIVJSNQMPZ-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	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	13.14
logP	12.8518
PSA	0
MR	186.806
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.87227
PM7_Total_Energy_ev	-5694.72263
PM7_Electronic_Energy_ev	-57429.58922
PM7_Dipole_Debye	1.12863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.706
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	664.4
PM7_COSMO_Volue_cubic_ang	813.2
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	7.706
PM7_Energy_Gap_ev	6.993
PM7_Global_Hardness_ev	3.4965
PM7_Global_Softness_ev	0.286000286000286
PM7_Chemical_Potential_ev	-4.2095
PM7_Electronigativity_ev	4.2095
PM7_Back_Donation_Energy_ev	-0.874125
PM7_Electrophilicity_ev	2.53394683969684
OPENEYE_Name	(6~{S})-6-[(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]-1,5,5-trimethyl-cyclohexene
SMILES	C1=C(C(C(CC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(C)CCC=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(/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/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3
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/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m1/s1
AuxInfo	1/0/N:32,33,29,28,34,31,30,27,35,36,4,3,37,6,38,5,23,15,10,9,40,8,7,16,12,39,11,1,13,14,24,21,18,17,22,20,19,2,25,26/E:(1,2)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;s3;s4;s5;s6;;w13;;;s7w9;s8w10;w11s13;w12;d15;w16;s1;s23;s2s14;s24s25;s2;s17;s18;s19;s20;s21;s21;s22;s26;s26;s15;s16;s20s38;s22s37;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;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:;-.8675,.4975,0;-6.4561,5.7841,0;-7.1004,6.5489,0;-5.8478,2.3738,0;-7.7086,9.9592,0;-6.4921,3.1386,0;-7.0643,9.1944,0;-6.7962,4.8437,0;-6.7602,7.4892,0;-4.8634,2.5494,0;-8.6931,9.7836,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-6.3119,16.3661,0;-8.3169,13.3694,0;-6.1519,4.079,0;-7.4045,8.254,0;-4.2191,1.7846,0;-9.3374,10.5484,0;-5.3274,16.5417,0;-7.3324,13.545,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-5.1675,4.2545,0;-8.389,8.0784,0;-4.5592,.8443,0;-10.3218,10.3728,0;-4.9872,17.4821,0;-4.6831,15.7769,0;-6.6881,12.7803,0;-1.1275,3.3488,0;1.1275,3.3488,0;-6.652,15.4258,0;-8.657,12.4291,0;-8.9972,11.4887,0;-6.9922,14.4854,0;0,-.5,0;-5.9638,5.8719,0;-7.5926,6.4611,0;-6.0179,1.9036,0;-7.5385,10.4293,0;-6.9844,3.0508,0;-6.5721,9.2822,0;-7.2885,4.7559,0;-6.268,7.577,0;-4.6933,3.0196,0;-8.8632,9.3134,0;-3.0645,2.4304,0;-2.7604,.7252,0;-6.634,16.7485,0;-8.639,13.7518,0;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;-5.0797,3.7623,0;-5.2553,4.7468,0;-4.6753,4.3423,0;-8.4767,8.5707,0;-8.3012,7.5862,0;-8.8812,7.9906,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-10.234,9.8805,0;-10.4096,10.865,0;-10.8141,10.285,0;-5.4574,17.6522,0;-4.5171,17.312,0;-4.8172,17.9523,0;-4.3007,16.0991,0;-5.0655,15.4548,0;-4.361,15.3945,0;-7.0705,12.4581,0;-6.3057,13.1024,0;-6.366,12.3979,0;-.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;-7.1222,15.5958,0;-6.1819,15.2557,0;-8.1868,12.259,0;-9.1272,12.5992,0;-9.4674,11.6588,0;-8.527,11.3186,0;-6.522,14.3153,0;-7.4624,14.6555,0;
Duplicates	ChEBI35063_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35063_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35063_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35063_s0.sdf