CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187939 (102307)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey RAIDHOLJIAWOMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.44

logP 6.899

PSA 40.46

MR 126.404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.25305

PM7_Total_Energy_ev -4503.00462

PM7_Electronic_Energy_ev -43730.33376

PM7_Dipole_Debye 1.85178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 460.4

PM7_COSMO_Volue_cubic_ang 563.9

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.0247257814231876

OPENEYE_Name (1~{R},3~{a}~{S},4~{S},5~{R},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7~{a}-methyl-1,2,3,3~{a},4,5,6,7-octahydroinden-5-ol

SMILES c1cc(cc(c1C)CCC2C3CCC(C3(CCC2O)C)C(C)CCCC(C)C)O

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2CCc1cc(O)ccc1C)O)C)C

InChI 1/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3

InChI_3D 1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1

AuxInfo 1/0/N:19,20,16,18,17,23,25,24,1,21,2,22,8,7,9,10,3,27,4,26,5,6,13,12,11,14,15,28,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s9;s7;s8;s11;s9s13;s10s11s12;s4;s15;;;;s5;s13s21;;s23;s23;s12s18s24;s19s20s25;s6;s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:4.9038,-4.9742,0;4.5598,-5.9187,0;2.9296,-5.3249,0;4.259,-4.2099,0;3.2736,-4.3804,0;3.5709,-6.0989,0;2.6938,-1.3184,0;3.2858,-.5036,0;;.868,.5079,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;4.6012,-3.2703,0;2.545,-.5879,0;2.8957,2.3164,0;1.2691,5.9707,0;-.0511,6.4777,0;2.6321,-3.6133,0;1.9906,-2.8462,0;1.1688,3.7369,0;1.5755,2.8233,0;.7622,4.6505,0;1.9822,1.9098,0;.3555,5.5641,0;3.2287,-7.0385,0;-.5955,-2.6514,0;5.3961,-4.8868,0;4.8822,-6.3009,0;2.4369,-5.4102,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;1.3035,-.7562,0;3.1268,.561,0;.5468,-1.8869,0;-.4925,-.9194,0;4.1314,-3.0991,0;5.071,-3.4414,0;4.7723,-2.8004,0;2.8389,-.1834,0;2.251,-.9923,0;2.9494,-.8818,0;2.6924,2.7732,0;3.0991,1.8596,0;3.3525,2.5198,0;1.0658,6.4275,0;1.4724,5.514,0;1.7259,6.1741,0;.4057,6.681,0;-.5079,6.2743,0;-.2545,6.9345,0;2.2485,-3.934,0;3.0157,-3.2926,0;2.3742,-2.5254,0;1.6071,-3.1669,0;.7121,3.5336,0;1.6256,3.9403,0;2.0323,3.0267,0;1.1187,2.62,0;.3054,4.4472,0;1.219,4.8538,0;1.5254,1.7064,0;-.1013,5.3608,0;3.55,-7.4216,0;-1.0877,-2.7391,0;

Duplicates ChEBI187939

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187939.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	RAIDHOLJIAWOMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.44
logP	6.899
PSA	40.46
MR	126.404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.25305
PM7_Total_Energy_ev	-4503.00462
PM7_Electronic_Energy_ev	-43730.33376
PM7_Dipole_Debye	1.85178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	460.4
PM7_COSMO_Volue_cubic_ang	563.9
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.0247257814231876
OPENEYE_Name	(1~{R},3~{a}~{S},4~{S},5~{R},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7~{a}-methyl-1,2,3,3~{a},4,5,6,7-octahydroinden-5-ol
SMILES	c1cc(cc(c1C)CCC2C3CCC(C3(CCC2O)C)C(C)CCCC(C)C)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2CCc1cc(O)ccc1C)O)C)C
InChI	1/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3
InChI_3D	1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1
AuxInfo	1/0/N:19,20,16,18,17,23,25,24,1,21,2,22,8,7,9,10,3,27,4,26,5,6,13,12,11,14,15,28,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;;s9;s7;s8;s11;s9s13;s10s11s12;s4;s15;;;;s5;s13s21;;s23;s23;s12s18s24;s19s20s25;s6;s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:4.9038,-4.9742,0;4.5598,-5.9187,0;2.9296,-5.3249,0;4.259,-4.2099,0;3.2736,-4.3804,0;3.5709,-6.0989,0;2.6938,-1.3184,0;3.2858,-.5036,0;;.868,.5079,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;4.6012,-3.2703,0;2.545,-.5879,0;2.8957,2.3164,0;1.2691,5.9707,0;-.0511,6.4777,0;2.6321,-3.6133,0;1.9906,-2.8462,0;1.1688,3.7369,0;1.5755,2.8233,0;.7622,4.6505,0;1.9822,1.9098,0;.3555,5.5641,0;3.2287,-7.0385,0;-.5955,-2.6514,0;5.3961,-4.8868,0;4.8822,-6.3009,0;2.4369,-5.4102,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;1.3035,-.7562,0;3.1268,.561,0;.5468,-1.8869,0;-.4925,-.9194,0;4.1314,-3.0991,0;5.071,-3.4414,0;4.7723,-2.8004,0;2.8389,-.1834,0;2.251,-.9923,0;2.9494,-.8818,0;2.6924,2.7732,0;3.0991,1.8596,0;3.3525,2.5198,0;1.0658,6.4275,0;1.4724,5.514,0;1.7259,6.1741,0;.4057,6.681,0;-.5079,6.2743,0;-.2545,6.9345,0;2.2485,-3.934,0;3.0157,-3.2926,0;2.3742,-2.5254,0;1.6071,-3.1669,0;.7121,3.5336,0;1.6256,3.9403,0;2.0323,3.0267,0;1.1187,2.62,0;.3054,4.4472,0;1.219,4.8538,0;1.5254,1.7064,0;-.1013,5.3608,0;3.55,-7.4216,0;-1.0877,-2.7391,0;
Duplicates	ChEBI187939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187939.sdf