CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1110 (261)

Formula C₃₆H₅₄O

MW 502.82

InChIKey SWYAYSXDWCPYPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 7.1

logP 11.5334

PSA 20.23

MR 169.99

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.94897

PM7_Total_Energy_ev -5446.25602

PM7_Electronic_Energy_ev -63834.67311

PM7_Dipole_Debye 0.49968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 512.44

PM7_COSMO_Volue_cubic_ang 776.78

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.409

PM7_Electronigativity_ev 4.409

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.1656952985739752

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]phenol

SMILES c1ccc(c(c1)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3

InChI_3D 1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+

AuxInfo 1/0/N:20,21,23,25,24,22,19,1,2,27,29,31,30,28,8,33,10,35,12,36,11,34,9,32,3,4,7,26,14,16,18,17,15,13,5,6,37/E:(1,2)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;w7;d8;w9;w10;w11;w12;s13;s14;s14;s15;s16;s17;s18;s5s7;s8;s9;s10;s11;s12;s13s28;s16s27;s15s30;s18s29;s17s31;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;18.2145,10.4516,0;6.0695,3.4874,0;14.7474,9.4618,0;8.675,5.9797,0;11.2804,8.472,0;3.467,1.995,0;19.079,9.949,0;6.0725,4.4874,0;15.612,8.9592,0;8.6779,6.9797,0;12.145,7.9695,0;3.4641,.995,0;19.9465,10.4464,0;19.0761,8.949,0;5.2079,4.9899,0;15.609,7.9592,0;7.8134,7.4822,0;12.142,6.9695,0;1.735,2.0001,0;17.347,9.9541,0;5.202,2.9899,0;13.88,8.9643,0;7.8075,5.4822,0;10.4129,7.9746,0;4.3345,2.4925,0;16.4795,9.4567,0;6.94,4.9848,0;13.0125,8.4669,0;9.5454,7.4771,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.604,2.9976,0;18.216,10.9516,0;6.5018,3.2361,0;14.7489,9.9618,0;9.1072,5.7284,0;11.2819,8.972,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;19.6978,10.8802,0;20.1952,10.0127,0;20.3803,10.6952,0;19.5761,8.9475,0;18.5761,8.9505,0;19.0746,8.449,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;15.109,7.9607,0;16.109,7.9578,0;15.6076,7.4592,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;11.642,6.9709,0;12.642,6.968,0;12.1405,6.4695,0;1.4863,2.4339,0;1.9837,1.5664,0;17.0983,10.3879,0;17.5957,9.5204,0;4.9533,3.4237,0;5.4508,2.5562,0;13.6312,9.3981,0;14.1287,8.5306,0;8.0562,5.0485,0;7.5588,5.916,0;10.6616,7.5408,0;10.1642,8.4083,0;4.5833,2.0587,0;4.0858,2.9262,0;16.7282,9.0229,0;16.2308,9.8904,0;6.6913,5.4185,0;7.1887,4.5511,0;13.2612,8.0331,0;12.7637,8.9006,0;9.2967,7.9109,0;9.7941,7.0434,0;-.433,3.2604,0;

Duplicates ChEBI1110

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1110.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1110.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1110.sdf

Formula	C₃₆H₅₄O
MW	502.82
InChIKey	SWYAYSXDWCPYPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	7.1
logP	11.5334
PSA	20.23
MR	169.99
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.94897
PM7_Total_Energy_ev	-5446.25602
PM7_Electronic_Energy_ev	-63834.67311
PM7_Dipole_Debye	0.49968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	512.44
PM7_COSMO_Volue_cubic_ang	776.78
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.409
PM7_Electronigativity_ev	4.409
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.1656952985739752
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]phenol
SMILES	c1ccc(c(c1)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3
InChI_3D	1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+
AuxInfo	1/0/N:20,21,23,25,24,22,19,1,2,27,29,31,30,28,8,33,10,35,12,36,11,34,9,32,3,4,7,26,14,16,18,17,15,13,5,6,37/E:(1,2)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;w7;d8;w9;w10;w11;w12;s13;s14;s14;s15;s16;s17;s18;s5s7;s8;s9;s10;s11;s12;s13s28;s16s27;s15s30;s18s29;s17s31;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;18.2145,10.4516,0;6.0695,3.4874,0;14.7474,9.4618,0;8.675,5.9797,0;11.2804,8.472,0;3.467,1.995,0;19.079,9.949,0;6.0725,4.4874,0;15.612,8.9592,0;8.6779,6.9797,0;12.145,7.9695,0;3.4641,.995,0;19.9465,10.4464,0;19.0761,8.949,0;5.2079,4.9899,0;15.609,7.9592,0;7.8134,7.4822,0;12.142,6.9695,0;1.735,2.0001,0;17.347,9.9541,0;5.202,2.9899,0;13.88,8.9643,0;7.8075,5.4822,0;10.4129,7.9746,0;4.3345,2.4925,0;16.4795,9.4567,0;6.94,4.9848,0;13.0125,8.4669,0;9.5454,7.4771,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.604,2.9976,0;18.216,10.9516,0;6.5018,3.2361,0;14.7489,9.9618,0;9.1072,5.7284,0;11.2819,8.972,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;19.6978,10.8802,0;20.1952,10.0127,0;20.3803,10.6952,0;19.5761,8.9475,0;18.5761,8.9505,0;19.0746,8.449,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;15.109,7.9607,0;16.109,7.9578,0;15.6076,7.4592,0;7.5621,7.05,0;8.0647,7.9145,0;7.3811,7.7335,0;11.642,6.9709,0;12.642,6.968,0;12.1405,6.4695,0;1.4863,2.4339,0;1.9837,1.5664,0;17.0983,10.3879,0;17.5957,9.5204,0;4.9533,3.4237,0;5.4508,2.5562,0;13.6312,9.3981,0;14.1287,8.5306,0;8.0562,5.0485,0;7.5588,5.916,0;10.6616,7.5408,0;10.1642,8.4083,0;4.5833,2.0587,0;4.0858,2.9262,0;16.7282,9.0229,0;16.2308,9.8904,0;6.6913,5.4185,0;7.1887,4.5511,0;13.2612,8.0331,0;12.7637,8.9006,0;9.2967,7.9109,0;9.7941,7.0434,0;-.433,3.2604,0;
Duplicates	ChEBI1110
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1110.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1110.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1110.sdf