CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8880 (3979)

Formula C₂₃H₃₀O₅

MW 386.49

InChIKey SULUCYRQUAHFJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.8299

PSA 83.83

MR 108.648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.51782

PM7_Total_Energy_ev -4706.71466

PM7_Electronic_Energy_ev -43109.61335

PM7_Dipole_Debye 5.32137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 379.02

PM7_COSMO_Volue_cubic_ang 476.81

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.9916264739884393

OPENEYE_Name (1'~{R},2~{R},4~{S},5'~{S})-5,7-dihydroxy-4-isobutyl-6',6'-dimethyl-spiro[chromane-2,2'-norpinane]-6,8-dicarbaldehyde

SMILES c1(c2c(c(c(c1O)C=O)O)C(CC3(O2)CCC4CC3C4(C)C)CC(C)C)C=O

Canonical_SMILES O=Cc1c2O[C@]3(CC[C@H]4C[C@@H]3C4(C)C)C[C@@H](c2c(c(c1O)C=O)O)CC(C)C

InChI 1/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3

InChI_3D 1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23+/m0/s1

AuxInfo 1/0/N:20,21,18,19,9,10,22,12,11,8,7,23,13,14,2,1,15,3,5,6,4,17,16,25,24,27,28,26/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s1;s2;;s9;;;s3s11;s9s12;s12;s10s11s15;s14s15;s17;s17;;;s13;s20s21s22;d7;d8;s4s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s27;s28;/rC:;1.5,2.5981,0;1.5,.866,0;1,0,0;2.5,2.5981,0;1,1.7321,0;-.5,.866,0;.625,4.1136,0;4.5,2.866,0;3.5,2.866,0;2.5,1.866,0;6.5,2.866,0;2.5,.866,0;5.5,2.866,0;6.5,1.866,0;2.5,2.866,0;5.5,1.866,0;5.5,.116,0;3.75,1.866,0;3.5,-1.134,0;2.5,-2.134,0;2.5,-.134,0;2.5,-1.134,0;-1.5,.866,0;1.125,4.9796,0;1.5,2.866,0;3.375,4.1136,0;0,1.7321,0;-.25,1.299,0;.125,4.1136,0;4.5,2.366,0;4.5,3.366,0;3.5,2.366,0;3.5,3.366,0;2,1.866,0;3,1.866,0;6.5,3.366,0;7,2.866,0;3,.866,0;5.5,3.366,0;6.5,1.366,0;6,.116,0;5,.116,0;5.5,-.384,0;3.75,1.366,0;3.75,2.366,0;3.25,1.866,0;3.5,-.634,0;3.5,-1.634,0;4,-1.134,0;3,-2.134,0;2,-2.134,0;2.5,-2.634,0;3,-.134,0;2,-.134,0;2,-1.134,0;3.125,4.5466,0;-.25,2.1651,0;

Duplicates ChEBI8880

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8880.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8880.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8880.sdf

Formula	C₂₃H₃₀O₅
MW	386.49
InChIKey	SULUCYRQUAHFJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.8299
PSA	83.83
MR	108.648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.51782
PM7_Total_Energy_ev	-4706.71466
PM7_Electronic_Energy_ev	-43109.61335
PM7_Dipole_Debye	5.32137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	379.02
PM7_COSMO_Volue_cubic_ang	476.81
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.9916264739884393
OPENEYE_Name	(1'~{R},2~{R},4~{S},5'~{S})-5,7-dihydroxy-4-isobutyl-6',6'-dimethyl-spiro[chromane-2,2'-norpinane]-6,8-dicarbaldehyde
SMILES	c1(c2c(c(c(c1O)C=O)O)C(CC3(O2)CCC4CC3C4(C)C)CC(C)C)C=O
Canonical_SMILES	O=Cc1c2O[C@]3(CC[C@H]4C[C@@H]3C4(C)C)C[C@@H](c2c(c(c1O)C=O)O)CC(C)C
InChI	1/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3
InChI_3D	1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23+/m0/s1
AuxInfo	1/0/N:20,21,18,19,9,10,22,12,11,8,7,23,13,14,2,1,15,3,5,6,4,17,16,25,24,27,28,26/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s1;s2;;s9;;;s3s11;s9s12;s12;s10s11s15;s14s15;s17;s17;;;s13;s20s21s22;d7;d8;s4s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s27;s28;/rC:;1.5,2.5981,0;1.5,.866,0;1,0,0;2.5,2.5981,0;1,1.7321,0;-.5,.866,0;.625,4.1136,0;4.5,2.866,0;3.5,2.866,0;2.5,1.866,0;6.5,2.866,0;2.5,.866,0;5.5,2.866,0;6.5,1.866,0;2.5,2.866,0;5.5,1.866,0;5.5,.116,0;3.75,1.866,0;3.5,-1.134,0;2.5,-2.134,0;2.5,-.134,0;2.5,-1.134,0;-1.5,.866,0;1.125,4.9796,0;1.5,2.866,0;3.375,4.1136,0;0,1.7321,0;-.25,1.299,0;.125,4.1136,0;4.5,2.366,0;4.5,3.366,0;3.5,2.366,0;3.5,3.366,0;2,1.866,0;3,1.866,0;6.5,3.366,0;7,2.866,0;3,.866,0;5.5,3.366,0;6.5,1.366,0;6,.116,0;5,.116,0;5.5,-.384,0;3.75,1.366,0;3.75,2.366,0;3.25,1.866,0;3.5,-.634,0;3.5,-1.634,0;4,-1.134,0;3,-2.134,0;2,-2.134,0;2.5,-2.634,0;3,-.134,0;2,-.134,0;2,-1.134,0;3.125,4.5466,0;-.25,2.1651,0;
Duplicates	ChEBI8880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8880.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8880.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8880.sdf