CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186966 (101433)

Formula C₂₈H₄₆O₃

MW 430.67

InChIKey KYURAZBDCWKPSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 6.0963

PSA 57.53

MR 131.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.10748

PM7_Total_Energy_ev -4947.26978

PM7_Electronic_Energy_ev -50040.40145

PM7_Dipole_Debye 2.33765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 467.16

PM7_COSMO_Volue_cubic_ang 595.67

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 10.378

PM7_Global_Hardness_ev 5.189

PM7_Global_Softness_ev 0.1927153594141453

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -1.29725

PM7_Electrophilicity_ev 1.902980921179418

OPENEYE_Name (2~{S},6~{S},8~{a}~{S})-2-[(1~{S},2~{R},3~{R})-3-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-2-(2-hydroxyethyl)-2-methyl-cyclopentyl]-6-hydroxy-8~{a}-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one

SMILES C1=C2CC(CCC2(C(=O)C(C1)C3CCC(C3(C)CCO)C(C)CCC(=C)C(C)C)C)O

Canonical_SMILES OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1CC=C2[C@](C1=O)(C)CC[C@@H](C2)O)[C@@H](CCC(=C)C(C)C)C

InChI 1/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3

InChI_3D 1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,27+,28-/m1/s1

AuxInfo 1/0/N:20,21,4,22,18,19,23,25,1,6,9,8,10,11,24,26,7,27,5,28,2,15,12,14,13,3,16,17,31,30,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;;s8;;s10;s3s6;s8s12;s9;s7s10;s2s3s11;s13s14;s16;s17;;;;s5;s17;s23;s24;s5s20s21;s14s22s25;d3;s15;s26;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:.8679,-1.5035,0;1.7371,-1.0057,0;.8679,.5078,0;-7.6353,.6082,0;-6.6754,.8886,0;0,-1.0057,0;2.6038,-1.5046,0;-1.7955,.6916,0;-2.7675,.9334,0;3.4735,.0022,0;2.6012,.5067,0;;-1.7228,-.3072,0;-3.2977,.0802,0;3.4748,-1.0035,0;1.7358,0,0;-2.65,-.682,0;.8687,-.4981,0;-1.825,-2.2253,0;-7.4098,2.0972,0;-6.2012,2.8316,0;-5.1981,-1.9074,0;-5.9526,.1975,0;-3.4766,-1.2447,0;-5.2299,-.4936,0;-2.914,-2.0713,0;-6.4383,1.8601,0;-4.5071,-1.1846,0;.8679,1.5078,0;5.1981,-.699,0;-2.3513,-2.898,0;.8677,-2.0035,0;-7.9967,.9537,0;-7.7538,.1224,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.925,-1.8878,0;2.2825,-1.8877,0;-1.7265,1.1868,0;-1.2958,.6751,0;-3.2173,1.1517,0;-2.597,1.4034,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;-.1728,.4692,0;-1.5845,-.7877,0;-3.6928,.3866,0;3.6455,-1.4734,0;1.1177,-.9316,0;.6196,-.0645,0;.4351,-.7471,0;-1.3841,-1.9896,0;-2.266,-2.461,0;-1.5893,-2.6663,0;-7.5284,1.6114,0;-7.2913,2.5829,0;-7.8956,2.2157,0;-6.687,2.9501,0;-5.7155,2.713,0;-6.0827,3.3173,0;-5.5595,-1.5619,0;-4.8367,-2.253,0;-5.5437,-2.2688,0;-6.2982,-.1639,0;-5.6071,.5589,0;-3.758,-.8313,0;-3.89,-1.526,0;-5.5754,-.855,0;-4.8843,-.1322,0;-3.3273,-2.3527,0;-2.5006,-1.79,0;-5.9526,1.7415,0;-4.1457,-1.5302,0;5.5196,-1.0819,0;-2.5686,-3.3483,0;

Duplicates ChEBI186966

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186966.sdf

Formula	C₂₈H₄₆O₃
MW	430.67
InChIKey	KYURAZBDCWKPSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	6.0963
PSA	57.53
MR	131.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.10748
PM7_Total_Energy_ev	-4947.26978
PM7_Electronic_Energy_ev	-50040.40145
PM7_Dipole_Debye	2.33765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	467.16
PM7_COSMO_Volue_cubic_ang	595.67
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	10.378
PM7_Global_Hardness_ev	5.189
PM7_Global_Softness_ev	0.1927153594141453
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-1.29725
PM7_Electrophilicity_ev	1.902980921179418
OPENEYE_Name	(2~{S},6~{S},8~{a}~{S})-2-[(1~{S},2~{R},3~{R})-3-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-2-(2-hydroxyethyl)-2-methyl-cyclopentyl]-6-hydroxy-8~{a}-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
SMILES	C1=C2CC(CCC2(C(=O)C(C1)C3CCC(C3(C)CCO)C(C)CCC(=C)C(C)C)C)O
Canonical_SMILES	OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1CC=C2[C@](C1=O)(C)CC[C@@H](C2)O)[C@@H](CCC(=C)C(C)C)C
InChI	1/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3
InChI_3D	1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,27+,28-/m1/s1
AuxInfo	1/0/N:20,21,4,22,18,19,23,25,1,6,9,8,10,11,24,26,7,27,5,28,2,15,12,14,13,3,16,17,31,30,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;;s8;;s10;s3s6;s8s12;s9;s7s10;s2s3s11;s13s14;s16;s17;;;;s5;s17;s23;s24;s5s20s21;s14s22s25;d3;s15;s26;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:.8679,-1.5035,0;1.7371,-1.0057,0;.8679,.5078,0;-7.6353,.6082,0;-6.6754,.8886,0;0,-1.0057,0;2.6038,-1.5046,0;-1.7955,.6916,0;-2.7675,.9334,0;3.4735,.0022,0;2.6012,.5067,0;;-1.7228,-.3072,0;-3.2977,.0802,0;3.4748,-1.0035,0;1.7358,0,0;-2.65,-.682,0;.8687,-.4981,0;-1.825,-2.2253,0;-7.4098,2.0972,0;-6.2012,2.8316,0;-5.1981,-1.9074,0;-5.9526,.1975,0;-3.4766,-1.2447,0;-5.2299,-.4936,0;-2.914,-2.0713,0;-6.4383,1.8601,0;-4.5071,-1.1846,0;.8679,1.5078,0;5.1981,-.699,0;-2.3513,-2.898,0;.8677,-2.0035,0;-7.9967,.9537,0;-7.7538,.1224,0;-.1701,-1.4759,0;-.4925,-.9193,0;2.925,-1.8878,0;2.2825,-1.8877,0;-1.7265,1.1868,0;-1.2958,.6751,0;-3.2173,1.1517,0;-2.597,1.4034,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;-.1728,.4692,0;-1.5845,-.7877,0;-3.6928,.3866,0;3.6455,-1.4734,0;1.1177,-.9316,0;.6196,-.0645,0;.4351,-.7471,0;-1.3841,-1.9896,0;-2.266,-2.461,0;-1.5893,-2.6663,0;-7.5284,1.6114,0;-7.2913,2.5829,0;-7.8956,2.2157,0;-6.687,2.9501,0;-5.7155,2.713,0;-6.0827,3.3173,0;-5.5595,-1.5619,0;-4.8367,-2.253,0;-5.5437,-2.2688,0;-6.2982,-.1639,0;-5.6071,.5589,0;-3.758,-.8313,0;-3.89,-1.526,0;-5.5754,-.855,0;-4.8843,-.1322,0;-3.3273,-2.3527,0;-2.5006,-1.79,0;-5.9526,1.7415,0;-4.1457,-1.5302,0;5.5196,-1.0819,0;-2.5686,-3.3483,0;
Duplicates	ChEBI186966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186966.sdf