CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178607 (94719)

Formula C₂₇H₄₂O₄

MW 430.63

InChIKey KALHZODBSBGPIA-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 1

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.9728

PSA 55.76

MR 122.269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.94678

PM7_Total_Energy_ev -5066.62153

PM7_Electronic_Energy_ev -51848.35779

PM7_Dipole_Debye 5.81641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev 0.911

PM7_COSMO_Area_square_ang 421.27

PM7_COSMO_Volue_cubic_ang 552.53

PM7_Electron_Affinity_ev -0.911

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 10.726

PM7_Global_Hardness_ev 5.363

PM7_Global_Softness_ev 0.18646280067126608

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.34075

PM7_Electrophilicity_ev 1.847874696997949

OPENEYE_Name (1~{R},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},18~{S},19~{S})-19-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-one

SMILES C1(=O)CCC2(C(C1)C(CC3C2CCC4(C3CC5C4C(C6(O5)CCC(CO6)C)C)C)O)C

Canonical_SMILES C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C

InChI 1/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3

InChI_3D 1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1

AuxInfo 1/0/N:24,25,26,27,6,2,5,4,7,8,3,10,9,11,17,18,1,15,13,14,12,20,19,16,21,22,23,28,31,29,30/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;;;;s3;s5;s9;s10s13s14;;s6s11;s16;s9s16;s10s12;s4s12s13;s7s14s16;s8s18;s17;s18;s21;s22;d1;s11s23;s19s23;s20;s2;s2;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;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:-8.6518,-4.262,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-7.7764,-2.7522,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-.8702,.5038,0;-6.9114,-4.2723,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-5.1627,-3.278,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-6.0452,-4.7792,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-6.0412,-3.7662,0;-5.1422,-2.2612,0;-9.5204,-4.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-4.9307,-6.1284,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-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;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-1.1906,.8877,0;-.5481,.8862,0;-7.3426,-4.0192,0;-6.4654,-2.5091,0;-3.8762,-2.4969,0;-4.7317,-3.5314,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-6.3692,-5.16,0;.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;-5.7897,-3.3341,0;-6.2927,-4.1983,0;-5.6091,-4.0177,0;-4.8984,-2.6977,0;-5.3861,-1.8247,0;-5.5787,-2.505,0;-5.1054,-6.5969,0;

Duplicates ChEBI178607

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178607.sdf

Formula	C₂₇H₄₂O₄
MW	430.63
InChIKey	KALHZODBSBGPIA-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	1
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.9728
PSA	55.76
MR	122.269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.94678
PM7_Total_Energy_ev	-5066.62153
PM7_Electronic_Energy_ev	-51848.35779
PM7_Dipole_Debye	5.81641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	0.911
PM7_COSMO_Area_square_ang	421.27
PM7_COSMO_Volue_cubic_ang	552.53
PM7_Electron_Affinity_ev	-0.911
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	10.726
PM7_Global_Hardness_ev	5.363
PM7_Global_Softness_ev	0.18646280067126608
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.34075
PM7_Electrophilicity_ev	1.847874696997949
OPENEYE_Name	(1~{R},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},18~{S},19~{S})-19-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-one
SMILES	C1(=O)CCC2(C(C1)C(CC3C2CCC4(C3CC5C4C(C6(O5)CCC(CO6)C)C)C)O)C
Canonical_SMILES	C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C
InChI	1/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3
InChI_3D	1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1
AuxInfo	1/0/N:24,25,26,27,6,2,5,4,7,8,3,10,9,11,17,18,1,15,13,14,12,20,19,16,21,22,23,28,31,29,30/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s5;s6;;;;s3;s5;s9;s10s13s14;;s6s11;s16;s9s16;s10s12;s4s12s13;s7s14s16;s8s18;s17;s18;s21;s22;d1;s11s23;s19s23;s20;s2;s2;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;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:-8.6518,-4.262,0;-8.6467,-3.2544,0;-7.7865,-4.7675,0;-7.7764,-2.7522,0;-6.0259,-1.751,0;-.004,-1.0047,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-5.1676,-4.2826,0;-.8702,.5038,0;-6.9114,-4.2723,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-5.1627,-3.278,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-6.0452,-4.7792,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-6.0412,-3.7662,0;-5.1422,-2.2612,0;-9.5204,-4.7576,0;-1.7445,.0029,0;-1.76,-2.013,0;-4.9307,-6.1284,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-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;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-1.1906,.8877,0;-.5481,.8862,0;-7.3426,-4.0192,0;-6.4654,-2.5091,0;-3.8762,-2.4969,0;-4.7317,-3.5314,0;-2.8029,-1.4869,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-6.3692,-5.16,0;.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;-5.7897,-3.3341,0;-6.2927,-4.1983,0;-5.6091,-4.0177,0;-4.8984,-2.6977,0;-5.3861,-1.8247,0;-5.5787,-2.505,0;-5.1054,-6.5969,0;
Duplicates	ChEBI178607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178607.sdf