CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181818_s0 (97221)

Formula C₃₀H₅₀O₂

MW 442.72

InChIKey MHGLNDDJLDJDBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

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 1

XLogP3 0

XLogP 8.05

logP 7.1397

PSA 40.46

MR 136.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.62466

PM7_Total_Energy_ev -4951.25383

PM7_Electronic_Energy_ev -53911.89159

PM7_Dipole_Debye 3.05883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev 0.758

PM7_COSMO_Area_square_ang 459.8

PM7_COSMO_Volue_cubic_ang 616.98

PM7_Electron_Affinity_ev -0.758

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 10.308

PM7_Global_Hardness_ev 5.154

PM7_Global_Softness_ev 0.19402405898331393

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.2885

PM7_Electrophilicity_ev 1.8747396197128443

OPENEYE_Name (1~{R},3~{S},6~{R},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R},4~{R})-4-hydroxy-1,5-dimethyl-hex-5-enyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

SMILES C=C(C)C(CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C)O

Canonical_SMILES CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@H]2CC[C@H]2[C@@]3(C1)CC[C@H](C2(C)C)O)C)C)O

InChI 1/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3

InChI_3D 1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23-,24+,25-,27-,28+,29+,30-/m1/s1

AuxInfo 1/0/N:1,21,26,24,25,23,22,28,27,4,3,5,6,9,7,10,8,11,2,30,14,29,13,12,15,20,19,18,17,16,32,31/E:(4,5)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;;s5;s8;;s3;s4;s5;s6;s8s11s12;s7s11s13s16;s9s12;s10s14s18;s13s15;s2;s18;s19;s20;s20;;;s27;s2s27;s14s26s28;s15;s29;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;/rC:7.1554,3.9085,0;7.7432,4.7175,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;8.7377,4.6129,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;6.423,5.2244,0;5.5094,4.8177,0;7.3366,5.6311,0;4.5958,4.4111,0;-1.7219,.3125,0;6.9299,6.5446,0;6.6581,3.9608,0;7.3587,3.4517,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;8.6854,4.1156,0;8.7901,5.1101,0;9.235,4.5606,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;6.2197,5.6812,0;6.6263,4.7676,0;5.3061,5.2745,0;5.7127,4.3609,0;7.7934,5.8344,0;4.139,4.2077,0;-2.0452,-.069,0;7.2238,6.9491,0;

Duplicates ChEBI181818_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181818_s0.sdf

Formula	C₃₀H₅₀O₂
MW	442.72
InChIKey	MHGLNDDJLDJDBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
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	1
XLogP3	0
XLogP	8.05
logP	7.1397
PSA	40.46
MR	136.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.62466
PM7_Total_Energy_ev	-4951.25383
PM7_Electronic_Energy_ev	-53911.89159
PM7_Dipole_Debye	3.05883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	0.758
PM7_COSMO_Area_square_ang	459.8
PM7_COSMO_Volue_cubic_ang	616.98
PM7_Electron_Affinity_ev	-0.758
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	10.308
PM7_Global_Hardness_ev	5.154
PM7_Global_Softness_ev	0.19402405898331393
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.2885
PM7_Electrophilicity_ev	1.8747396197128443
OPENEYE_Name	(1~{R},3~{S},6~{R},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R},4~{R})-4-hydroxy-1,5-dimethyl-hex-5-enyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
SMILES	C=C(C)C(CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C)O
Canonical_SMILES	CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@H]2CC[C@H]2[C@@]3(C1)CC[C@H](C2(C)C)O)C)C)O
InChI	1/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3
InChI_3D	1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23-,24+,25-,27-,28+,29+,30-/m1/s1
AuxInfo	1/0/N:1,21,26,24,25,23,22,28,27,4,3,5,6,9,7,10,8,11,2,30,14,29,13,12,15,20,19,18,17,16,32,31/E:(4,5)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;;s5;s8;;s3;s4;s5;s6;s8s11s12;s7s11s13s16;s9s12;s10s14s18;s13s15;s2;s18;s19;s20;s20;;;s27;s2s27;s14s26s28;s15;s29;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;/rC:7.1554,3.9085,0;7.7432,4.7175,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;8.7377,4.6129,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;6.423,5.2244,0;5.5094,4.8177,0;7.3366,5.6311,0;4.5958,4.4111,0;-1.7219,.3125,0;6.9299,6.5446,0;6.6581,3.9608,0;7.3587,3.4517,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;8.6854,4.1156,0;8.7901,5.1101,0;9.235,4.5606,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;6.2197,5.6812,0;6.6263,4.7676,0;5.3061,5.2745,0;5.7127,4.3609,0;7.7934,5.8344,0;4.139,4.2077,0;-2.0452,-.069,0;7.2238,6.9491,0;
Duplicates	ChEBI181818_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181818_s0.sdf