CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15574 (4983)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey NELZMZLNTYWIPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.8288

PSA 58.92

MR 122.795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.7117

PM7_Total_Energy_ev -5066.1411

PM7_Electronic_Energy_ev -51279.45235

PM7_Dipole_Debye 0.78736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev 1.163

PM7_COSMO_Area_square_ang 427.02

PM7_COSMO_Volue_cubic_ang 556.17

PM7_Electron_Affinity_ev -1.163

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 10.486

PM7_Global_Hardness_ev 5.243

PM7_Global_Softness_ev 0.1907304978065993

PM7_Chemical_Potential_ev -4.08

PM7_Electronigativity_ev 4.08

PM7_Back_Donation_Energy_ev -1.31075

PM7_Electrophilicity_ev 1.587488079343887

OPENEYE_Name (1~{S},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5'-(hydroxymethyl)-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydrofuran]-16-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(O6)(C)CO)C)C)C)O

Canonical_SMILES OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI 1/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3

InChI_3D 1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

AuxInfo 1/0/N:23,26,24,25,1,3,6,5,7,8,10,9,4,11,27,16,2,18,12,13,14,17,15,22,19,20,21,31,30,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s9;;s3;s5s12;s11s12;;s15;s11s15;s4s6;s2s7s13;s8s14s15;s9s16;s10;s16;s19;s20;s22;s22;s17s21;s21s22;s18;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s31;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;6.0608,-2.0538,0;7.039,-1.8458,0;3.1691,-.1229,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3.9781,-1.5241,0;4.8917,-1.9309,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3,-1.7321,0;5.5608,-1.1877,0;7.1435,-.8513,0;4.0167,-3.4464,0;-1,-1.7321,0;3.5878,-2.5411,0;7.4525,.0997,0;8.8553,-1.2152,0;5.0608,-.3217,0;6.23,-.4446,0;-3.3406,-2.8569,0;9.8334,-1.4231,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;6.2153,-2.5293,0;5.6041,-2.2571,0;7.539,-1.8458,0;7.0912,-2.3431,0;2.7646,.171,0;3.4191,.3101,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.4112,-1.2741,0;5.2962,-2.2248,0;4.1349,-.0324,0;-2.383,-1.4107,0;4.4497,-3.6964,0;3.5837,-3.1964,0;3.7667,-3.8794,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.1833,-2.835,0;3.8817,-2.9456,0;3.9923,-2.2472,0;6.977,.2542,0;7.928,-.0548,0;7.607,.5753,0;8.9592,-.7261,0;8.7513,-1.7042,0;-3.8104,-2.6859,0;10.168,-1.0515,0;

Duplicates ChEBI15574

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15574.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15574.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15574.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	NELZMZLNTYWIPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.8288
PSA	58.92
MR	122.795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.7117
PM7_Total_Energy_ev	-5066.1411
PM7_Electronic_Energy_ev	-51279.45235
PM7_Dipole_Debye	0.78736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	1.163
PM7_COSMO_Area_square_ang	427.02
PM7_COSMO_Volue_cubic_ang	556.17
PM7_Electron_Affinity_ev	-1.163
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	10.486
PM7_Global_Hardness_ev	5.243
PM7_Global_Softness_ev	0.1907304978065993
PM7_Chemical_Potential_ev	-4.08
PM7_Electronigativity_ev	4.08
PM7_Back_Donation_Energy_ev	-1.31075
PM7_Electrophilicity_ev	1.587488079343887
OPENEYE_Name	(1~{S},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5'-(hydroxymethyl)-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydrofuran]-16-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(O6)(C)CO)C)C)C)O
Canonical_SMILES	OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
InChI	1/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3
InChI_3D	1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
AuxInfo	1/0/N:23,26,24,25,1,3,6,5,7,8,10,9,4,11,27,16,2,18,12,13,14,17,15,22,19,20,21,31,30,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s5;;s9;;s3;s5s12;s11s12;;s15;s11s15;s4s6;s2s7s13;s8s14s15;s9s16;s10;s16;s19;s20;s22;s22;s17s21;s21s22;s18;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s31;/rC:;-.5,-.866,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;6.0608,-2.0538,0;7.039,-1.8458,0;3.1691,-.1229,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3.9781,-1.5241,0;4.8917,-1.9309,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3,-1.7321,0;5.5608,-1.1877,0;7.1435,-.8513,0;4.0167,-3.4464,0;-1,-1.7321,0;3.5878,-2.5411,0;7.4525,.0997,0;8.8553,-1.2152,0;5.0608,-.3217,0;6.23,-.4446,0;-3.3406,-2.8569,0;9.8334,-1.4231,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;6.2153,-2.5293,0;5.6041,-2.2571,0;7.539,-1.8458,0;7.0912,-2.3431,0;2.7646,.171,0;3.4191,.3101,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.4112,-1.2741,0;5.2962,-2.2248,0;4.1349,-.0324,0;-2.383,-1.4107,0;4.4497,-3.6964,0;3.5837,-3.1964,0;3.7667,-3.8794,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.1833,-2.835,0;3.8817,-2.9456,0;3.9923,-2.2472,0;6.977,.2542,0;7.928,-.0548,0;7.607,.5753,0;8.9592,-.7261,0;8.7513,-1.7042,0;-3.8104,-2.6859,0;10.168,-1.0515,0;
Duplicates	ChEBI15574
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15574.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15574.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15574.sdf