CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183523_s0 (98337)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey NICHEDAQBKUSBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.4241

PSA 79.29

MR 138.972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.10646

PM7_Total_Energy_ev -5809.44969

PM7_Electronic_Energy_ev -63188.24592

PM7_Dipole_Debye 7.13837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev 0.56

PM7_COSMO_Area_square_ang 479.21

PM7_COSMO_Volue_cubic_ang 642.97

PM7_Electron_Affinity_ev -0.56

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 10.544

PM7_Global_Hardness_ev 5.272

PM7_Global_Softness_ev 0.18968133535660092

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.318

PM7_Electrophilicity_ev 2.105742033383915

OPENEYE_Name (1~{S},2~{S},4~{a}~{R},4~{b}~{S},7~{S},8~{a}~{S},10~{a}~{S})-7-hydroxy-2-[(2~{S},3~{S})-3-[(2~{R})-2-hydroxy-4-methyl-pent-3-enyl]-3-methyl-oxiran-2-yl]-4~{b},8,8,10~{a}-tetramethyl-spiro[2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1,4'-tetrahydrofuran]-2'-one

SMILES C1(=O)CC2(CO1)C(CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C5C(O5)(C)CC(C=C(C)C)O

Canonical_SMILES O=C1OC[C@@]2(C1)[C@H](CC[C@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)[C@@H]1O[C@@]1(C)C[C@H](C=C(C)C)O

InChI 1/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3

InChI_3D 1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21+,22+,23-,25-,27+,28-,29-,30-/m0/s1

AuxInfo 1/0/N:22,23,26,27,24,25,28,5,6,7,8,10,9,2,29,4,11,3,30,12,14,13,16,1,15,20,18,19,21,17,35,34,31,32,33/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;;;s7;s8;;s5;s6;s7;s12;s8;s4s11s12;s10s13s14;s9s13s17;s14s16;s15;s3;s3;s18;s19;s20;s20;s21;s21;s2s29;d1;s1s11;s15s21;s16;s30;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s34;s35;/rC:-1.6528,2.6688,0;1.6498,-3.6933,0;2.5894,-4.0356,0;-1.5129,1.6786,0;-1.8178,-.3876,0;-2.7573,-.7303,0;-5.0568,1.1964,0;-5.5756,-1.7584,0;-4.1174,1.5391,0;-4.6362,-1.4157,0;-3.1066,1.9584,0;-1.6449,.5973,0;-3.5238,-.0881,0;-5.2297,.2115,0;;-6.3421,-1.1162,0;-2.4114,1.2396,0;-4.4632,-.4308,0;-3.3508,.8969,0;-6.1692,-.1312,0;1,0,0;2.7627,-5.0205,0;3.3557,-3.3931,0;-4.2903,.5542,0;-2.5843,.2546,0;-6.4743,1.592,0;-7.9192,-.1325,0;2.6449,.5973,0;1.3033,-1.7235,0;1.4766,-2.7084,0;-.934,3.3639,0;-2.6377,2.8417,0;.5,.8682,0;-7.216,-2.6323,0;.4917,-2.8817,0;1.2667,-4.0145,0;-1.3416,1.2089,0;-1.0279,1.7999,0;-1.7307,-.8799,0;-1.3178,-.3872,0;-3.1401,-1.052,0;-2.507,-1.1631,0;-5.144,1.6888,0;-5.5568,1.196,0;-5.9584,-2.0801,0;-5.3253,-2.1912,0;-3.7346,1.8608,0;-4.3677,1.9719,0;-4.549,-1.908,0;-4.1362,-1.4153,0;-3.5213,2.2377,0;-3.4277,1.5752,0;-1.3952,1.0305,0;-3.6103,-.5805,0;-5.3162,-.281,0;-.0866,-.4924,0;-6.8121,-.9455,0;2.2703,-5.1071,0;3.2551,-4.9338,0;2.8494,-5.5129,0;3.6769,-3.7763,0;3.7388,-3.0719,0;3.0344,-3.01,0;-4.7828,.6406,0;-3.7978,.4677,0;-4.2038,1.0466,0;-2.2632,.6379,0;-2.9055,-.1286,0;-2.2011,-.0665,0;-5.982,1.6792,0;-6.9667,1.5048,0;-6.5615,2.0843,0;-7.9195,.3675,0;-7.9188,-.6325,0;-8.4192,-.1328,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.969,-2.6217,0;-7.716,-2.6327,0;.3205,-3.3515,0;

Duplicates ChEBI183523_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183523_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183523_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183523_s0.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	NICHEDAQBKUSBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.4241
PSA	79.29
MR	138.972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.10646
PM7_Total_Energy_ev	-5809.44969
PM7_Electronic_Energy_ev	-63188.24592
PM7_Dipole_Debye	7.13837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	0.56
PM7_COSMO_Area_square_ang	479.21
PM7_COSMO_Volue_cubic_ang	642.97
PM7_Electron_Affinity_ev	-0.56
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	10.544
PM7_Global_Hardness_ev	5.272
PM7_Global_Softness_ev	0.18968133535660092
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.318
PM7_Electrophilicity_ev	2.105742033383915
OPENEYE_Name	(1~{S},2~{S},4~{a}~{R},4~{b}~{S},7~{S},8~{a}~{S},10~{a}~{S})-7-hydroxy-2-[(2~{S},3~{S})-3-[(2~{R})-2-hydroxy-4-methyl-pent-3-enyl]-3-methyl-oxiran-2-yl]-4~{b},8,8,10~{a}-tetramethyl-spiro[2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1,4'-tetrahydrofuran]-2'-one
SMILES	C1(=O)CC2(CO1)C(CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C5C(O5)(C)CC(C=C(C)C)O
Canonical_SMILES	O=C1OC[C@@]2(C1)[C@H](CC[C@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)[C@@H]1O[C@@]1(C)C[C@H](C=C(C)C)O
InChI	1/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3
InChI_3D	1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21+,22+,23-,25-,27+,28-,29-,30-/m0/s1
AuxInfo	1/0/N:22,23,26,27,24,25,28,5,6,7,8,10,9,2,29,4,11,3,30,12,14,13,16,1,15,20,18,19,21,17,35,34,31,32,33/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;;;s7;s8;;s5;s6;s7;s12;s8;s4s11s12;s10s13s14;s9s13s17;s14s16;s15;s3;s3;s18;s19;s20;s20;s21;s21;s2s29;d1;s1s11;s15s21;s16;s30;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s34;s35;/rC:-1.6528,2.6688,0;1.6498,-3.6933,0;2.5894,-4.0356,0;-1.5129,1.6786,0;-1.8178,-.3876,0;-2.7573,-.7303,0;-5.0568,1.1964,0;-5.5756,-1.7584,0;-4.1174,1.5391,0;-4.6362,-1.4157,0;-3.1066,1.9584,0;-1.6449,.5973,0;-3.5238,-.0881,0;-5.2297,.2115,0;;-6.3421,-1.1162,0;-2.4114,1.2396,0;-4.4632,-.4308,0;-3.3508,.8969,0;-6.1692,-.1312,0;1,0,0;2.7627,-5.0205,0;3.3557,-3.3931,0;-4.2903,.5542,0;-2.5843,.2546,0;-6.4743,1.592,0;-7.9192,-.1325,0;2.6449,.5973,0;1.3033,-1.7235,0;1.4766,-2.7084,0;-.934,3.3639,0;-2.6377,2.8417,0;.5,.8682,0;-7.216,-2.6323,0;.4917,-2.8817,0;1.2667,-4.0145,0;-1.3416,1.2089,0;-1.0279,1.7999,0;-1.7307,-.8799,0;-1.3178,-.3872,0;-3.1401,-1.052,0;-2.507,-1.1631,0;-5.144,1.6888,0;-5.5568,1.196,0;-5.9584,-2.0801,0;-5.3253,-2.1912,0;-3.7346,1.8608,0;-4.3677,1.9719,0;-4.549,-1.908,0;-4.1362,-1.4153,0;-3.5213,2.2377,0;-3.4277,1.5752,0;-1.3952,1.0305,0;-3.6103,-.5805,0;-5.3162,-.281,0;-.0866,-.4924,0;-6.8121,-.9455,0;2.2703,-5.1071,0;3.2551,-4.9338,0;2.8494,-5.5129,0;3.6769,-3.7763,0;3.7388,-3.0719,0;3.0344,-3.01,0;-4.7828,.6406,0;-3.7978,.4677,0;-4.2038,1.0466,0;-2.2632,.6379,0;-2.9055,-.1286,0;-2.2011,-.0665,0;-5.982,1.6792,0;-6.9667,1.5048,0;-6.5615,2.0843,0;-7.9195,.3675,0;-7.9188,-.6325,0;-8.4192,-.1328,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.969,-2.6217,0;-7.716,-2.6327,0;.3205,-3.3515,0;
Duplicates	ChEBI183523_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183523_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183523_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183523_s0.sdf