CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1307 (315)

Formula C₃₁H₅₂O

MW 440.75

InChIKey BDHQMRXFDYJGII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 9.29

logP 8.4149

PSA 20.23

MR 139.949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.47586

PM7_Total_Energy_ev -4805.9751

PM7_Electronic_Energy_ev -53275.1565

PM7_Dipole_Debye 1.2371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev 1.247

PM7_COSMO_Area_square_ang 473.65

PM7_COSMO_Volue_cubic_ang 623.94

PM7_Electron_Affinity_ev -1.247

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 10.838

PM7_Global_Hardness_ev 5.419

PM7_Global_Softness_ev 0.18453589223103894

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -1.35475

PM7_Electrophilicity_ev 1.6059774866211478

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

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

Canonical_SMILES C=C(C(C)C)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

InChI 1/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3

InChI_3D 1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

AuxInfo 1/0/N:25,26,1,27,23,24,22,21,28,29,4,3,5,6,9,7,10,8,11,30,2,31,14,13,12,15,20,19,18,17,16,32/E:(1,2)(5,6)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;;s5;s8;;s3;s4;s5;s6;s8s11s12;s7s11s13s16;s9s12;s10s14s18;s13s15;s18;s19;s20;s20;;;;s2;s28;s2s25s26;s14s27s29;s15;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;s27;s28;s28;s29;s29;s30;s31;s32;/rC:8.1455,5.0432,0;7.3366,5.6311,0;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;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;6.4467,6.7302,0;8.4357,6.521,0;4.1892,5.3246,0;6.423,5.2244,0;5.5094,4.8177,0;7.4412,6.6256,0;4.5958,4.4111,0;-1.7219,.3125,0;8.6023,5.2465,0;8.0932,4.5459,0;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;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;6.3944,6.2329,0;6.499,7.2274,0;5.9494,6.7825,0;8.488,7.0182,0;8.3834,6.0237,0;8.933,6.4687,0;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;7.4935,7.1228,0;4.139,4.2077,0;-2.0452,-.069,0;

Duplicates ChEBI1307

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1307.sdf

Formula	C₃₁H₅₂O
MW	440.75
InChIKey	BDHQMRXFDYJGII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	9.29
logP	8.4149
PSA	20.23
MR	139.949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.47586
PM7_Total_Energy_ev	-4805.9751
PM7_Electronic_Energy_ev	-53275.1565
PM7_Dipole_Debye	1.2371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	1.247
PM7_COSMO_Area_square_ang	473.65
PM7_COSMO_Volue_cubic_ang	623.94
PM7_Electron_Affinity_ev	-1.247
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	10.838
PM7_Global_Hardness_ev	5.419
PM7_Global_Softness_ev	0.18453589223103894
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-1.35475
PM7_Electrophilicity_ev	1.6059774866211478
OPENEYE_Name	(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
SMILES	C=C(CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C)C(C)C
Canonical_SMILES	C=C(C(C)C)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
InChI	1/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3
InChI_3D	1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1
AuxInfo	1/0/N:25,26,1,27,23,24,22,21,28,29,4,3,5,6,9,7,10,8,11,30,2,31,14,13,12,15,20,19,18,17,16,32/E:(1,2)(5,6)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;;s5;s8;;s3;s4;s5;s6;s8s11s12;s7s11s13s16;s9s12;s10s14s18;s13s15;s18;s19;s20;s20;;;;s2;s28;s2s25s26;s14s27s29;s15;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;s27;s28;s28;s29;s29;s30;s31;s32;/rC:8.1455,5.0432,0;7.3366,5.6311,0;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;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;6.4467,6.7302,0;8.4357,6.521,0;4.1892,5.3246,0;6.423,5.2244,0;5.5094,4.8177,0;7.4412,6.6256,0;4.5958,4.4111,0;-1.7219,.3125,0;8.6023,5.2465,0;8.0932,4.5459,0;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;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;6.3944,6.2329,0;6.499,7.2274,0;5.9494,6.7825,0;8.488,7.0182,0;8.3834,6.0237,0;8.933,6.4687,0;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;7.4935,7.1228,0;4.139,4.2077,0;-2.0452,-.069,0;
Duplicates	ChEBI1307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1307.sdf