CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181866_s0 (97249)

Formula C₃₀H₅₀O₆

MW 506.72

InChIKey VQHYUBJDKHMCEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 4.0057

PSA 107.22

MR 140.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.37256

PM7_Total_Energy_ev -6132.89399

PM7_Electronic_Energy_ev -71505.93965

PM7_Dipole_Debye 4.74779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev 0.99

PM7_COSMO_Area_square_ang 450.88

PM7_COSMO_Volue_cubic_ang 642.89

PM7_Electron_Affinity_ev -0.99

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 10.55

PM7_Global_Hardness_ev 5.275

PM7_Global_Softness_ev 0.1895734597156398

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -1.31875

PM7_Electrophilicity_ev 1.7404004739336494

OPENEYE_Name (1~{R},2~{R},4~{R},6~{R},8~{R},9~{S},10~{R},13~{S},14~{S},19~{S})-6-[(1~{R})-1,2-dihydroxy-2-methyl-propyl]-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan-17-one

SMILES C1(=O)CCC2(C(C1(C)C)CCC3(C2CCC4(C3(CC5C4(C(CC(O5)C(C(C)(C)O)O)C)O)C)O)C)C

Canonical_SMILES O[C@@H](C(O)(C)C)[C@H]1C[C@@H](C)[C@@]2([C@H](O1)C[C@]1([C@]2(O)CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)CCC(=O)C1(C)C)C)O

InChI 1/C30H50O6/c1-17-15-18(23(32)25(4,5)33)36-22-16-28(8)27(7)13-9-19-24(2,3)21(31)11-12-26(19,6)20(27)10-14-29(28,34)30(17,22)35/h17-20,22-23,32-35H,9-16H2,1-8H3

InChI_3D 1S/C30H50O6/c1-17-15-18(23(32)25(4,5)33)36-22-16-28(8)27(7)13-9-19-24(2,3)21(31)11-12-26(19,6)20(27)10-14-29(28,34)30(17,22)35/h17-20,22-23,32-35H,9-16H2,1-8H3/t17-,18-,19-,20+,22-,23-,26-,27-,28-,29-,30+/m1/s1

AuxInfo 1/0/N:21,22,23,27,28,24,25,26,4,5,2,3,6,7,8,9,12,14,10,11,1,13,29,15,30,16,17,18,19,20,31,35,36,33,34,32/E:(2,3)(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;;;s4;s5;s8;s9;s8;s1s10;s3s10s11;s6s11;s9s17;s7s18;s12s13s19;s12;s15;s15;s16;s17;s18;;;s14;s27s28s29;d1;s13s14;s19;s20;s29;s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s33;s34;s35;s36;/rC:;.0063,-1.0093,0;-.863,-1.514,0;-2.613,.4894,0;-2.5917,-2.5399,0;-3.4771,-.0188,0;-3.4702,-3.0462,0;-7.8485,-2.5432,0;-5.2267,-1.0118,0;-1.7345,-.0092,0;-2.5985,-1.5207,0;-6.9724,-3.0463,0;-6.0957,-1.5275,0;-7.8503,-1.525,0;-.8708,.4947,0;-1.733,-1.0148,0;-3.4713,-1.0197,0;-4.3443,-1.5252,0;-4.3463,-2.5396,0;-6.0989,-2.5418,0;-6.3289,-3.8118,0;-1.5177,1.2573,0;.2458,1.8422,0;-.868,-.513,0;-3.4694,-2.0197,0;-5.2117,-2.0229,0;-10.7324,-1.0192,0;-11.543,-2.178,0;-9.5736,-1.8297,0;-10.5583,-2.0039,0;.8627,.5057,0;-6.9711,-1.0198,0;-4.7987,-4.2301,0;-6.9642,-2.0405,0;-9.7477,-.845,0;-10.3841,-2.9886,0;.4983,-.92,0;.179,-1.4785,0;-.5406,-1.8962,0;-1.1834,-1.8979,0;-2.9374,.8699,0;-2.2945,.8749,0;-2.0997,-2.451,0;-2.4199,-3.0095,0;-3.9689,-.1088,0;-3.6515,.4498,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-8.0185,-3.0134,0;-8.3411,-2.4573,0;-5.5507,-.631,0;-4.906,-.6282,0;-2.1664,-.2611,0;-2.6005,-1.0207,0;-7.2932,-3.4298,0;-6.0982,-1.0275,0;-8.0209,-1.055,0;-5.9462,-3.49,0;-6.7117,-4.1335,0;-6.0072,-4.1945,0;-1.899,.9339,0;-1.1364,1.5807,0;-1.8411,1.6386,0;-.1392,2.1612,0;.5648,2.2272,0;.6308,1.5231,0;-1.1189,-.0805,0;-.6171,-.9455,0;-.4355,-.2621,0;-3.9694,-2.0206,0;-2.9694,-2.0188,0;-3.4685,-2.5197,0;-4.9628,-2.4566,0;-5.4605,-1.5892,0;-5.6453,-2.2717,0;-10.2401,-.9321,0;-11.2248,-1.1062,0;-10.8195,-.5268,0;-11.6301,-1.6856,0;-11.4559,-2.6704,0;-12.0354,-2.2651,0;-9.4865,-2.3221,0;-5.2817,-4.3597,0;-6.9634,-1.5405,0;-9.3648,-.5234,0;-10.767,-3.3102,0;

Duplicates ChEBI181866_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181866_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181866_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181866_s0.sdf

Formula	C₃₀H₅₀O₆
MW	506.72
InChIKey	VQHYUBJDKHMCEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	4.0057
PSA	107.22
MR	140.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.37256
PM7_Total_Energy_ev	-6132.89399
PM7_Electronic_Energy_ev	-71505.93965
PM7_Dipole_Debye	4.74779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	0.99
PM7_COSMO_Area_square_ang	450.88
PM7_COSMO_Volue_cubic_ang	642.89
PM7_Electron_Affinity_ev	-0.99
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	10.55
PM7_Global_Hardness_ev	5.275
PM7_Global_Softness_ev	0.1895734597156398
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-1.31875
PM7_Electrophilicity_ev	1.7404004739336494
OPENEYE_Name	(1~{R},2~{R},4~{R},6~{R},8~{R},9~{S},10~{R},13~{S},14~{S},19~{S})-6-[(1~{R})-1,2-dihydroxy-2-methyl-propyl]-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosan-17-one
SMILES	C1(=O)CCC2(C(C1(C)C)CCC3(C2CCC4(C3(CC5C4(C(CC(O5)C(C(C)(C)O)O)C)O)C)O)C)C
Canonical_SMILES	O[C@@H](C(O)(C)C)[C@H]1C[C@@H](C)[C@@]2([C@H](O1)C[C@]1([C@]2(O)CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)CCC(=O)C1(C)C)C)O
InChI	1/C30H50O6/c1-17-15-18(23(32)25(4,5)33)36-22-16-28(8)27(7)13-9-19-24(2,3)21(31)11-12-26(19,6)20(27)10-14-29(28,34)30(17,22)35/h17-20,22-23,32-35H,9-16H2,1-8H3
InChI_3D	1S/C30H50O6/c1-17-15-18(23(32)25(4,5)33)36-22-16-28(8)27(7)13-9-19-24(2,3)21(31)11-12-26(19,6)20(27)10-14-29(28,34)30(17,22)35/h17-20,22-23,32-35H,9-16H2,1-8H3/t17-,18-,19-,20+,22-,23-,26-,27-,28-,29-,30+/m1/s1
AuxInfo	1/0/N:21,22,23,27,28,24,25,26,4,5,2,3,6,7,8,9,12,14,10,11,1,13,29,15,30,16,17,18,19,20,31,35,36,33,34,32/E:(2,3)(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;;;s4;s5;s8;s9;s8;s1s10;s3s10s11;s6s11;s9s17;s7s18;s12s13s19;s12;s15;s15;s16;s17;s18;;;s14;s27s28s29;d1;s13s14;s19;s20;s29;s30;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s33;s34;s35;s36;/rC:;.0063,-1.0093,0;-.863,-1.514,0;-2.613,.4894,0;-2.5917,-2.5399,0;-3.4771,-.0188,0;-3.4702,-3.0462,0;-7.8485,-2.5432,0;-5.2267,-1.0118,0;-1.7345,-.0092,0;-2.5985,-1.5207,0;-6.9724,-3.0463,0;-6.0957,-1.5275,0;-7.8503,-1.525,0;-.8708,.4947,0;-1.733,-1.0148,0;-3.4713,-1.0197,0;-4.3443,-1.5252,0;-4.3463,-2.5396,0;-6.0989,-2.5418,0;-6.3289,-3.8118,0;-1.5177,1.2573,0;.2458,1.8422,0;-.868,-.513,0;-3.4694,-2.0197,0;-5.2117,-2.0229,0;-10.7324,-1.0192,0;-11.543,-2.178,0;-9.5736,-1.8297,0;-10.5583,-2.0039,0;.8627,.5057,0;-6.9711,-1.0198,0;-4.7987,-4.2301,0;-6.9642,-2.0405,0;-9.7477,-.845,0;-10.3841,-2.9886,0;.4983,-.92,0;.179,-1.4785,0;-.5406,-1.8962,0;-1.1834,-1.8979,0;-2.9374,.8699,0;-2.2945,.8749,0;-2.0997,-2.451,0;-2.4199,-3.0095,0;-3.9689,-.1088,0;-3.6515,.4498,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-8.0185,-3.0134,0;-8.3411,-2.4573,0;-5.5507,-.631,0;-4.906,-.6282,0;-2.1664,-.2611,0;-2.6005,-1.0207,0;-7.2932,-3.4298,0;-6.0982,-1.0275,0;-8.0209,-1.055,0;-5.9462,-3.49,0;-6.7117,-4.1335,0;-6.0072,-4.1945,0;-1.899,.9339,0;-1.1364,1.5807,0;-1.8411,1.6386,0;-.1392,2.1612,0;.5648,2.2272,0;.6308,1.5231,0;-1.1189,-.0805,0;-.6171,-.9455,0;-.4355,-.2621,0;-3.9694,-2.0206,0;-2.9694,-2.0188,0;-3.4685,-2.5197,0;-4.9628,-2.4566,0;-5.4605,-1.5892,0;-5.6453,-2.2717,0;-10.2401,-.9321,0;-11.2248,-1.1062,0;-10.8195,-.5268,0;-11.6301,-1.6856,0;-11.4559,-2.6704,0;-12.0354,-2.2651,0;-9.4865,-2.3221,0;-5.2817,-4.3597,0;-6.9634,-1.5405,0;-9.3648,-.5234,0;-10.767,-3.3102,0;
Duplicates	ChEBI181866_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181866_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181866_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181866_s0.sdf