CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178552 (94675)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey ZLDIWQSVXSZWOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.9231

PSA 80.92

MR 133.371

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.17603

PM7_Total_Energy_ev -5242.37468

PM7_Electronic_Energy_ev -50775.85839

PM7_Dipole_Debye 2.62173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 499.2

PM7_COSMO_Volue_cubic_ang 611.61

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.1175

PM7_Electronigativity_ev 4.1175

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 1.976198420561837

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},6~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-6-(hydroxymethyl)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CC(CC3(C2CCC3C(C)CCCC(C)(C)O)C)CO)CC(CC1O)O

Canonical_SMILES OC[C@H]1C/C(=C/C=C2/C[C@@H](O)C[C@@H](C2=C)O)/[C@H]2[C@@](C1)(C)[C@H](CC2)[C@@H](CCCC(O)(C)C)C

InChI 1/C28H46O4/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,29-32H,2,6-7,10-17H2,1,3-5H3

InChI_3D 1S/C28H46O4/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,29-32H,2,6-7,10-17H2,1,3-5H3/b21-8-,22-9+/t18-,20+,23-,24-,25+,26+,28-/m1/s1

AuxInfo 1/0/N:20,4,21,22,19,24,25,5,6,10,9,26,8,7,11,12,23,27,1,15,2,3,17,16,14,13,28,18,31,30,29,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;;s9;;;s1s11;s3s9;s8s12;s10;s7s11;s12s14s16;s18;;;;s15;;s24;s24;s16s20s25;s21s22s26;s13;s17;s23;s28;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;s32;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;2.6938,-.3126,0;3.2858,.5022,0;1.7314,-5.0035,0;.868,1.5137,0;2.6014,-4.5002,0;1.736,-.0013,0;0,1.0058,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;-1.7228,.6986,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;-2.7073,.523,0;-.558,6.1632,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.4118,-5.3881,0;2.0539,-5.3856,0;.5459,1.8961,0;1.1901,1.8961,0;3.0936,-4.412,0;1.3035,.2496,0;-.1728,1.475,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;-1.635,.2063,0;-1.8106,1.1908,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-2.8774,.0528,0;-.9625,6.4572,0;

Duplicates ChEBI178552

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178552.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	ZLDIWQSVXSZWOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.9231
PSA	80.92
MR	133.371
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.17603
PM7_Total_Energy_ev	-5242.37468
PM7_Electronic_Energy_ev	-50775.85839
PM7_Dipole_Debye	2.62173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	499.2
PM7_COSMO_Volue_cubic_ang	611.61
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.1175
PM7_Electronigativity_ev	4.1175
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	1.976198420561837
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},6~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-6-(hydroxymethyl)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CC(CC3(C2CCC3C(C)CCCC(C)(C)O)C)CO)CC(CC1O)O
Canonical_SMILES	OC[C@H]1C/C(=C/C=C2/C[C@@H](O)C[C@@H](C2=C)O)/[C@H]2[C@@](C1)(C)[C@H](CC2)[C@@H](CCCC(O)(C)C)C
InChI	1/C28H46O4/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,29-32H,2,6-7,10-17H2,1,3-5H3
InChI_3D	1S/C28H46O4/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,29-32H,2,6-7,10-17H2,1,3-5H3/b21-8-,22-9+/t18-,20+,23-,24-,25+,26+,28-/m1/s1
AuxInfo	1/0/N:20,4,21,22,19,24,25,5,6,10,9,26,8,7,11,12,23,27,1,15,2,3,17,16,14,13,28,18,31,30,29,32/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;;s9;;;s1s11;s3s9;s8s12;s10;s7s11;s12s14s16;s18;;;;s15;;s24;s24;s16s20s25;s21s22s26;s13;s17;s23;s28;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;s32;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;2.6938,-.3126,0;3.2858,.5022,0;1.7314,-5.0035,0;.868,1.5137,0;2.6014,-4.5002,0;1.736,-.0013,0;0,1.0058,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;-1.7228,.6986,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;3.203,-6.1435,0;-.8656,-4.2011,0;-2.7073,.523,0;-.558,6.1632,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.4118,-5.3881,0;2.0539,-5.3856,0;.5459,1.8961,0;1.1901,1.8961,0;3.0936,-4.412,0;1.3035,.2496,0;-.1728,1.475,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;-1.635,.2063,0;-1.8106,1.1908,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-2.8774,.0528,0;-.9625,6.4572,0;
Duplicates	ChEBI178552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178552.sdf