CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01070 (1253)

Formula C₂₈H₄₆O

MW 398.67

InChIKey ILYCWAKSDCYMBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

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 7.14

logP 7.7209

PSA 20.23

MR 129.848

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.255

PM7_Total_Energy_ev -4356.76771

PM7_Electronic_Energy_ev -43004.22994

PM7_Dipole_Debye 2.13027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 464.08

PM7_COSMO_Volue_cubic_ang 577.28

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.0525

PM7_Electronigativity_ev 4.0525

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 1.849617777902917

OPENEYE_Name (1~{S},3~{E},4~{S})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methyl-cyclohexanol

SMILES C1(=CC=C2CC(CCC2C)O)CCCC3(C1CCC3C(C=CC(C)C(C)C)C)C

Canonical_SMILES O[C@H]1CC[C@@H](/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1)C

InChI 1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3

InChI_3D 1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1

AuxInfo 1/0/N:24,25,23,20,22,21,9,7,6,5,11,3,4,13,12,10,14,8,28,27,16,26,1,2,18,17,15,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2s3;;w5;s1;s2;s7;;;s10;s11;s9;s1s10;s2s11;s12;s8s13;s14s15s17;s16;s19;;;;;s5s17s22;s6s23;s24s25s27;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:.868,-.4979,0;1.7326,-2.9984,0;.8674,-1.4979,0;1.7332,-1.9984,0;2.8957,3.3222,0;3.7047,2.7344,0;;2.5998,-3.4964,0;0,1.0058,0;2.6938,-.3126,0;.8643,-4.5006,0;3.2858,.5022,0;1.7315,-5.0088,0;.868,1.5137,0;1.736,-.0013,0;.8648,-3.4954,0;2.6938,1.3168,0;2.5993,-4.5016,0;1.736,1.0058,0;-.859,-3.7966,0;2.545,.4179,0;1.5755,3.8291,0;4.2116,4.0546,0;5.9385,2.6341,0;5.4316,1.3139,0;1.9822,2.9156,0;4.6183,3.141,0;5.0249,2.2274,0;4.3223,-4.1953,0;.4343,-1.7477,0;2.1663,-1.7486,0;2.948,3.8195,0;3.6524,2.2371,0;-.1701,-.4702,0;-.4925,.0864,0;2.7702,-3.0263,0;3.0923,-3.583,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;.6911,-4.9697,0;.3721,-4.4125,0;3.6573,.8368,0;3.6574,.1676,0;2.0534,-5.3914,0;1.4091,-5.391,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;.695,-3.0251,0;3.1268,1.5668,0;2.7719,-4.9708,0;-.773,-4.2892,0;-.9451,-3.3041,0;-1.3516,-3.8827,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.7548,3.8513,0;4.6684,4.2579,0;4.0083,4.5114,0;5.7352,3.0909,0;6.1418,2.1773,0;6.3953,2.8374,0;5.8884,1.5172,0;4.9748,1.1105,0;5.6349,.8571,0;1.5254,2.7122,0;5.0751,3.3443,0;4.5681,2.0241,0;4.6442,-4.5778,0;

Duplicates DB01070

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01070.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01070.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01070.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	ILYCWAKSDCYMBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
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	7.14
logP	7.7209
PSA	20.23
MR	129.848
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.255
PM7_Total_Energy_ev	-4356.76771
PM7_Electronic_Energy_ev	-43004.22994
PM7_Dipole_Debye	2.13027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	464.08
PM7_COSMO_Volue_cubic_ang	577.28
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.0525
PM7_Electronigativity_ev	4.0525
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	1.849617777902917
OPENEYE_Name	(1~{S},3~{E},4~{S})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methyl-cyclohexanol
SMILES	C1(=CC=C2CC(CCC2C)O)CCCC3(C1CCC3C(C=CC(C)C(C)C)C)C
Canonical_SMILES	O[C@H]1CC[C@@H](/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1)C
InChI	1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3
InChI_3D	1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1
AuxInfo	1/0/N:24,25,23,20,22,21,9,7,6,5,11,3,4,13,12,10,14,8,28,27,16,26,1,2,18,17,15,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2s3;;w5;s1;s2;s7;;;s10;s11;s9;s1s10;s2s11;s12;s8s13;s14s15s17;s16;s19;;;;;s5s17s22;s6s23;s24s25s27;s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:.868,-.4979,0;1.7326,-2.9984,0;.8674,-1.4979,0;1.7332,-1.9984,0;2.8957,3.3222,0;3.7047,2.7344,0;;2.5998,-3.4964,0;0,1.0058,0;2.6938,-.3126,0;.8643,-4.5006,0;3.2858,.5022,0;1.7315,-5.0088,0;.868,1.5137,0;1.736,-.0013,0;.8648,-3.4954,0;2.6938,1.3168,0;2.5993,-4.5016,0;1.736,1.0058,0;-.859,-3.7966,0;2.545,.4179,0;1.5755,3.8291,0;4.2116,4.0546,0;5.9385,2.6341,0;5.4316,1.3139,0;1.9822,2.9156,0;4.6183,3.141,0;5.0249,2.2274,0;4.3223,-4.1953,0;.4343,-1.7477,0;2.1663,-1.7486,0;2.948,3.8195,0;3.6524,2.2371,0;-.1701,-.4702,0;-.4925,.0864,0;2.7702,-3.0263,0;3.0923,-3.583,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;.6911,-4.9697,0;.3721,-4.4125,0;3.6573,.8368,0;3.6574,.1676,0;2.0534,-5.3914,0;1.4091,-5.391,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;.695,-3.0251,0;3.1268,1.5668,0;2.7719,-4.9708,0;-.773,-4.2892,0;-.9451,-3.3041,0;-1.3516,-3.8827,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.7548,3.8513,0;4.6684,4.2579,0;4.0083,4.5114,0;5.7352,3.0909,0;6.1418,2.1773,0;6.3953,2.8374,0;5.8884,1.5172,0;4.9748,1.1105,0;5.6349,.8571,0;1.5254,2.7122,0;5.0751,3.3443,0;4.5681,2.0241,0;4.6442,-4.5778,0;
Duplicates	DB01070
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01070.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01070.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01070.sdf