CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178559_s0 (94680)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey NZQMLFKQRZBSPM-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 3.77

logP 4.6863

PSA 58.92

MR 122.757

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.73729

PM7_Total_Energy_ev -5065.23773

PM7_Electronic_Energy_ev -52404.67754

PM7_Dipole_Debye 2.5949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 1.46

PM7_COSMO_Area_square_ang 420.81

PM7_COSMO_Volue_cubic_ang 554.33

PM7_Electron_Affinity_ev -1.46

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 10.465

PM7_Global_Hardness_ev 5.2325

PM7_Global_Softness_ev 0.19111323459149546

PM7_Chemical_Potential_ev -3.7725

PM7_Electronigativity_ev 3.7725

PM7_Back_Donation_Energy_ev -1.308125

PM7_Electrophilicity_ev 1.359938485427616

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)CO)C)C)C)O

Canonical_SMILES OC[C@@H]1CC[C@]2(OC1)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/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h4,16-17,19-24,28-29H,5-15H2,1-3H3

InChI_3D 1S/C27H42O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h4,16-17,19-24,28-29H,5-15H2,1-3H3/t16-,17+,19+,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1

AuxInfo 1/0/N:24,25,26,1,3,6,7,5,8,9,10,4,11,27,12,18,17,2,20,13,14,15,19,16,21,22,23,31,30,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;s2s8s14;s9s15s16;s10s18;s18;s21;s22;s17;s12s23;s19s23;s20;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s31;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;.602,1.6432,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;.946,2.5821,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;.1325,1.8152,0;1.0715,1.4712,0;-9.7515,-5.9877,0;.6255,2.9659,0;

Duplicates ChEBI178559_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178559_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178559_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178559_s0.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	NZQMLFKQRZBSPM-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	3.77
logP	4.6863
PSA	58.92
MR	122.757
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.73729
PM7_Total_Energy_ev	-5065.23773
PM7_Electronic_Energy_ev	-52404.67754
PM7_Dipole_Debye	2.5949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	1.46
PM7_COSMO_Area_square_ang	420.81
PM7_COSMO_Volue_cubic_ang	554.33
PM7_Electron_Affinity_ev	-1.46
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	10.465
PM7_Global_Hardness_ev	5.2325
PM7_Global_Softness_ev	0.19111323459149546
PM7_Chemical_Potential_ev	-3.7725
PM7_Electronigativity_ev	3.7725
PM7_Back_Donation_Energy_ev	-1.308125
PM7_Electrophilicity_ev	1.359938485427616
OPENEYE_Name	(1~{S},2~{S},4~{S},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{S},16~{S})-5'-(hydroxymethyl)-7,9,13-trimethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)CO)C)C)C)O
Canonical_SMILES	OC[C@@H]1CC[C@]2(OC1)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/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h4,16-17,19-24,28-29H,5-15H2,1-3H3
InChI_3D	1S/C27H42O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h4,16-17,19-24,28-29H,5-15H2,1-3H3/t16-,17+,19+,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1
AuxInfo	1/0/N:24,25,26,1,3,6,7,5,8,9,10,4,11,27,12,18,17,2,20,13,14,15,19,16,21,22,23,31,30,28,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;s2s8s14;s9s15s16;s10s18;s18;s21;s22;s17;s12s23;s19s23;s20;s27;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;s31;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;.602,1.6432,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;.946,2.5821,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;.1325,1.8152,0;1.0715,1.4712,0;-9.7515,-5.9877,0;.6255,2.9659,0;
Duplicates	ChEBI178559_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178559_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178559_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178559_s0.sdf