CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47834 (13835)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey GDIBDBUYVICGLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

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 3.94

logP 4.6771

PSA 80.92

MR 128.564

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.02087

PM7_Total_Energy_ev -5092.33287

PM7_Electronic_Energy_ev -48728.75982

PM7_Dipole_Debye 5.52847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 469.28

PM7_COSMO_Volue_cubic_ang 585.93

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -4.088

PM7_Electronigativity_ev 4.088

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 1.9279815413013384

OPENEYE_Name (2~{R},4~{S},6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{S})-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-methyl-heptane-1,2,4-triol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CC(CC(C)(CO)O)O)C)CC(CC1)O

Canonical_SMILES OC[C@@](C[C@H](C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C)O)(O)C

InChI 1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3

InChI_3D 1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1

AuxInfo 1/0/N:4,20,21,19,11,9,7,6,5,10,13,12,14,22,8,23,24,1,25,3,2,17,26,16,15,27,18,29,28,30,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;;s16s20s22;s22s23;s21s23s24;s17;s24;s26;s27;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s31;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.558,6.1632,0;1.5755,3.8291,0;.7622,5.6563,0;-.0511,7.4835,0;1.9822,2.9156,0;1.1688,4.7427,0;.3555,6.5699,0;-.8656,-4.2011,0;-.4578,8.3971,0;.2553,4.3361,0;1.2691,6.9766,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;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;-.7614,6.62,0;-.3547,5.7064,0;-1.0148,5.9599,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;.4057,7.6868,0;-.5079,7.2801,0;1.5254,2.7122,0;1.6256,4.9461,0;-1.1874,-4.5838,0;-.1638,8.8015,0;.203,3.8388,0;1.6736,6.6826,0;

Duplicates ChEBI47834

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47834.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	GDIBDBUYVICGLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
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	3.94
logP	4.6771
PSA	80.92
MR	128.564
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.02087
PM7_Total_Energy_ev	-5092.33287
PM7_Electronic_Energy_ev	-48728.75982
PM7_Dipole_Debye	5.52847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	469.28
PM7_COSMO_Volue_cubic_ang	585.93
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-4.088
PM7_Electronigativity_ev	4.088
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	1.9279815413013384
OPENEYE_Name	(2~{R},4~{S},6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{S})-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-methyl-heptane-1,2,4-triol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CC(CC(C)(CO)O)O)C)CC(CC1)O
Canonical_SMILES	OC[C@@](C[C@H](C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C)O)(O)C
InChI	1/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3
InChI_3D	1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1
AuxInfo	1/0/N:4,20,21,19,11,9,7,6,5,10,13,12,14,22,8,23,24,1,25,3,2,17,26,16,15,27,18,29,28,30,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;;s16s20s22;s22s23;s21s23s24;s17;s24;s26;s27;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s31;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.558,6.1632,0;1.5755,3.8291,0;.7622,5.6563,0;-.0511,7.4835,0;1.9822,2.9156,0;1.1688,4.7427,0;.3555,6.5699,0;-.8656,-4.2011,0;-.4578,8.3971,0;.2553,4.3361,0;1.2691,6.9766,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;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;-.7614,6.62,0;-.3547,5.7064,0;-1.0148,5.9599,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;.4057,7.6868,0;-.5079,7.2801,0;1.5254,2.7122,0;1.6256,4.9461,0;-1.1874,-4.5838,0;-.1638,8.8015,0;.203,3.8388,0;1.6736,6.6826,0;
Duplicates	ChEBI47834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47834.sdf