CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187109 (101554)

Formula C₂₇H₄₄O₄

MW 432.64

InChIKey DTLPXUYYRJZGLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 13

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 1

XLogP3 0

XLogP 5.33

logP 4.7646

PSA 58.92

MR 123.231

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.84578

PM7_Total_Energy_ev -5093.4319

PM7_Electronic_Energy_ev -53028.35785

PM7_Dipole_Debye 2.0527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev 2.322

PM7_COSMO_Area_square_ang 426.12

PM7_COSMO_Volue_cubic_ang 557.28

PM7_Electron_Affinity_ev -2.322

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 12.052

PM7_Global_Hardness_ev 6.026

PM7_Global_Softness_ev 0.1659475605708596

PM7_Chemical_Potential_ev -3.704

PM7_Electronigativity_ev 3.704

PM7_Back_Donation_Energy_ev -1.5065

PM7_Electrophilicity_ev 1.1383684035844672

OPENEYE_Name (1~{R},2~{S},3~{S},4~{R},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-3,16-diol

SMILES C1CC2C(CCC3(C2C(C4C3C(C5(O4)CCC(CO5)C)C)O)C)C6(C1CC(CC6)O)C

Canonical_SMILES C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI 1/C27H44O4/c1-15-7-12-27(30-14-15)16(2)21-24(31-27)23(29)22-19-6-5-17-13-18(28)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-29H,5-14H2,1-4H3

InChI_3D 1S/C27H44O4/c1-15-7-12-27(30-14-15)16(2)21-24(31-27)23(29)22-19-6-5-17-13-18(28)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-/m1/s1

AuxInfo 1/0/N:24,25,26,27,1,2,4,5,3,7,6,8,9,10,16,17,11,19,12,13,15,14,20,18,21,22,23,30,31,28,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;s1s9;s2;s3s12;s12;;s4s10;s15;s15;s5s9;s14s18;s7s11s13;s6s14s15;s8s17;s16;s17;s21;s22;s10s23;s18s23;s19;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-3.3293,-3.112,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-1.8266,-4.0089,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-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;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-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;-3.5396,-3.5656,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-7.5275,-4.1922,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;-1.8339,-4.5089,0;

Duplicates ChEBI187109

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187109.sdf

Formula	C₂₇H₄₄O₄
MW	432.64
InChIKey	DTLPXUYYRJZGLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	13
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	1
XLogP3	0
XLogP	5.33
logP	4.7646
PSA	58.92
MR	123.231
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.84578
PM7_Total_Energy_ev	-5093.4319
PM7_Electronic_Energy_ev	-53028.35785
PM7_Dipole_Debye	2.0527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	2.322
PM7_COSMO_Area_square_ang	426.12
PM7_COSMO_Volue_cubic_ang	557.28
PM7_Electron_Affinity_ev	-2.322
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	12.052
PM7_Global_Hardness_ev	6.026
PM7_Global_Softness_ev	0.1659475605708596
PM7_Chemical_Potential_ev	-3.704
PM7_Electronigativity_ev	3.704
PM7_Back_Donation_Energy_ev	-1.5065
PM7_Electrophilicity_ev	1.1383684035844672
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{R},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-3,16-diol
SMILES	C1CC2C(CCC3(C2C(C4C3C(C5(O4)CCC(CO5)C)C)O)C)C6(C1CC(CC6)O)C
Canonical_SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
InChI	1/C27H44O4/c1-15-7-12-27(30-14-15)16(2)21-24(31-27)23(29)22-19-6-5-17-13-18(28)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-29H,5-14H2,1-4H3
InChI_3D	1S/C27H44O4/c1-15-7-12-27(30-14-15)16(2)21-24(31-27)23(29)22-19-6-5-17-13-18(28)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-/m1/s1
AuxInfo	1/0/N:24,25,26,27,1,2,4,5,3,7,6,8,9,10,16,17,11,19,12,13,15,14,20,18,21,22,23,30,31,28,29/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;s1s9;s2;s3s12;s12;;s4s10;s15;s15;s5s9;s14s18;s7s11s13;s6s14s15;s8s17;s16;s17;s21;s22;s10s23;s18s23;s19;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-3.3293,-3.112,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-1.8266,-4.0089,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-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;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-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;-3.5396,-3.5656,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-7.5275,-4.1922,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-9.7515,-5.9877,0;-1.8339,-4.5089,0;
Duplicates	ChEBI187109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187109.sdf