CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181744_s0 (97171)

Formula C₄₀H₅₈O₂

MW 570.9

InChIKey VDFVQEJGOSCZNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 100

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.57

logP 10.7934

PSA 40.46

MR 189.466

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.32367

PM7_Total_Energy_ev -6285.23663

PM7_Electronic_Energy_ev -60384.50099

PM7_Dipole_Debye 3.06062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.565

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 710.18

PM7_COSMO_Volue_cubic_ang 838.87

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 7.565

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -4.139

PM7_Electronigativity_ev 4.139

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 2.500192790426153

OPENEYE_Name (1~{R},2~{S},3~{S})-2-[(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]-3-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclopentanol

SMILES C(=CC=C(C=CC=C(C=CC1C(CCC1(C)O)C(C)(C)O)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C

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

InChI 1/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3

InChI_3D 1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t37-,38-,40+/m0/s1

AuxInfo 1/0/N:33,34,28,29,32,30,31,36,37,35,1,2,38,3,5,4,16,9,10,39,6,7,13,11,8,12,14,15,23,24,22,17,18,21,19,20,26,25,40,27,42,41/E:(1,2)(8,9)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;w14;;s6w9;s7w10;s8w11;w12s14;w13;d16;;s23;s15;s23s25;s24s25;s17;s18;s19;s20;s21;s22;s22;s27;;;s16;s21s38;s26s36s37;s27;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s26;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;s37;s38;s38;s39;s39;s41;s42;/rC:.4742,9.5026,0;.1673,8.5509,0;3.4073,10.1327,0;-2.402,6.2274,0;6.7042,9.0694,0;2.7366,10.8744,0;-2.0951,7.1791,0;6.0335,9.8111,0;1.4519,9.7126,0;-.8104,8.3409,0;4.385,10.3427,0;-1.7313,5.4857,0;7.6819,9.2794,0;-1.3675,3.7923,0;-1.6745,2.8406,0;7.4317,5.6825,0;1.7589,10.6644,0;-1.1174,7.3892,0;5.0558,9.601,0;-2.0383,4.534,0;8.3526,8.5377,0;6.454,5.4725,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;1.0882,11.4061,0;-.4466,6.6475,0;4.7488,8.6493,0;-3.016,4.324,0;9.3303,8.7477,0;6.1471,4.5208,0;5.7833,6.2142,0;-2.9071,.2411,0;1.6781,1.3165,0;1.3134,2.6829,0;7.7387,6.6342,0;8.0457,7.586,0;.8126,1.8174,0;-1.8091,1.8172,0;-.0529,2.3183,0;.1389,9.8735,0;.5026,8.1801,0;3.2538,9.6568,0;-2.8909,6.1224,0;6.5507,8.5935,0;2.8901,11.3503,0;-2.4304,7.55,0;6.1869,10.2869,0;1.7873,9.3418,0;-1.1458,8.7117,0;4.5385,10.8186,0;-1.2424,5.5907,0;7.8354,9.7552,0;-.8787,3.8973,0;-2.1633,2.7356,0;7.7671,5.3117,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;1.459,11.7414,0;.7173,11.0707,0;.7528,11.7769,0;-.8175,6.3121,0;-.0758,6.9828,0;-.1113,6.2766,0;5.2247,8.4958,0;4.2729,8.8028,0;4.5953,8.1734,0;-2.9109,3.8351,0;-3.121,4.8128,0;-3.5048,4.219,0;9.2253,9.2366,0;9.4353,8.2589,0;9.8192,8.8527,0;6.6229,4.3673,0;5.6712,4.6742,0;5.9936,4.0449,0;5.4125,5.8788,0;6.1542,6.5496,0;5.4479,6.585,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;1.4277,.8838,0;1.9285,1.7493,0;2.1109,1.0661,0;1.7462,2.4325,0;.8807,2.9334,0;1.5639,3.1157,0;7.2628,6.7877,0;8.2146,6.4808,0;8.5215,7.4325,0;7.5698,7.7394,0;-2.3091,1.8165,0;-.0524,2.8183,0;

Duplicates ChEBI181744_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181744_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181744_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181744_s0.sdf

Formula	C₄₀H₅₈O₂
MW	570.9
InChIKey	VDFVQEJGOSCZNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	100
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.57
logP	10.7934
PSA	40.46
MR	189.466
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.32367
PM7_Total_Energy_ev	-6285.23663
PM7_Electronic_Energy_ev	-60384.50099
PM7_Dipole_Debye	3.06062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.565
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	710.18
PM7_COSMO_Volue_cubic_ang	838.87
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	7.565
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-4.139
PM7_Electronigativity_ev	4.139
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	2.500192790426153
OPENEYE_Name	(1~{R},2~{S},3~{S})-2-[(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]-3-(1-hydroxy-1-methyl-ethyl)-1-methyl-cyclopentanol
SMILES	C(=CC=C(C=CC=C(C=CC1C(CCC1(C)O)C(C)(C)O)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@H]1[C@H](CC[C@@]1(C)O)C(O)(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C
InChI	1/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3
InChI_3D	1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t37-,38-,40+/m0/s1
AuxInfo	1/0/N:33,34,28,29,32,30,31,36,37,35,1,2,38,3,5,4,16,9,10,39,6,7,13,11,8,12,14,15,23,24,22,17,18,21,19,20,26,25,40,27,42,41/E:(1,2)(8,9)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;w3;w4;w5;s1;s2;s3;s4;s5;;w14;;s6w9;s7w10;s8w11;w12s14;w13;d16;;s23;s15;s23s25;s24s25;s17;s18;s19;s20;s21;s22;s22;s27;;;s16;s21s38;s26s36s37;s27;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s26;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;s37;s38;s38;s39;s39;s41;s42;/rC:.4742,9.5026,0;.1673,8.5509,0;3.4073,10.1327,0;-2.402,6.2274,0;6.7042,9.0694,0;2.7366,10.8744,0;-2.0951,7.1791,0;6.0335,9.8111,0;1.4519,9.7126,0;-.8104,8.3409,0;4.385,10.3427,0;-1.7313,5.4857,0;7.6819,9.2794,0;-1.3675,3.7923,0;-1.6745,2.8406,0;7.4317,5.6825,0;1.7589,10.6644,0;-1.1174,7.3892,0;5.0558,9.601,0;-2.0383,4.534,0;8.3526,8.5377,0;6.454,5.4725,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;1.0882,11.4061,0;-.4466,6.6475,0;4.7488,8.6493,0;-3.016,4.324,0;9.3303,8.7477,0;6.1471,4.5208,0;5.7833,6.2142,0;-2.9071,.2411,0;1.6781,1.3165,0;1.3134,2.6829,0;7.7387,6.6342,0;8.0457,7.586,0;.8126,1.8174,0;-1.8091,1.8172,0;-.0529,2.3183,0;.1389,9.8735,0;.5026,8.1801,0;3.2538,9.6568,0;-2.8909,6.1224,0;6.5507,8.5935,0;2.8901,11.3503,0;-2.4304,7.55,0;6.1869,10.2869,0;1.7873,9.3418,0;-1.1458,8.7117,0;4.5385,10.8186,0;-1.2424,5.5907,0;7.8354,9.7552,0;-.8787,3.8973,0;-2.1633,2.7356,0;7.7671,5.3117,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;1.459,11.7414,0;.7173,11.0707,0;.7528,11.7769,0;-.8175,6.3121,0;-.0758,6.9828,0;-.1113,6.2766,0;5.2247,8.4958,0;4.2729,8.8028,0;4.5953,8.1734,0;-2.9109,3.8351,0;-3.121,4.8128,0;-3.5048,4.219,0;9.2253,9.2366,0;9.4353,8.2589,0;9.8192,8.8527,0;6.6229,4.3673,0;5.6712,4.6742,0;5.9936,4.0449,0;5.4125,5.8788,0;6.1542,6.5496,0;5.4479,6.585,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;1.4277,.8838,0;1.9285,1.7493,0;2.1109,1.0661,0;1.7462,2.4325,0;.8807,2.9334,0;1.5639,3.1157,0;7.2628,6.7877,0;8.2146,6.4808,0;8.5215,7.4325,0;7.5698,7.7394,0;-2.3091,1.8165,0;-.0524,2.8183,0;
Duplicates	ChEBI181744_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181744_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181744_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181744_s0.sdf