CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2497 (620)

Formula C₃₀H₄₄O₇

MW 516.67

InChIKey BYZQVAOKDQTHHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 4.2999

PSA 86.75

MR 137.395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.50573

PM7_Total_Energy_ev -6345.5169

PM7_Electronic_Energy_ev -65393.53514

PM7_Dipole_Debye 7.6853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 493.57

PM7_COSMO_Volue_cubic_ang 631.98

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 2.7594556567593482

OPENEYE_Name 3-[(1~{S},3~{R},6~{R},7~{R},10~{R},11~{S},14~{S},16~{R})-14-[(2~{R},4~{R},5~{S},6~{R})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-6-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC34C2(CCC5C3(O4)CCC6C5(CCC(C6)OC7CC(C(C(O7)C)O)OC)C)C

Canonical_SMILES CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C

InChI 1/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3

InChI_3D 1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1

AuxInfo 1/0/N:27,29,28,30,7,8,5,6,10,9,12,11,1,13,14,4,21,2,16,18,15,19,17,3,22,20,24,23,25,26,31,35,37,32,33,36,34/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;;s2s5;s7s13;s6;s8s13;s14;s19;s20;s14;s9s15;s10s16s17;s12s17;s11s23s25;s21;s23;s24;;d3;s3s4;s21s22;s25s26;s20;s18s22;s19s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;/rC:-10.4277,-4.8393,0;-9.4286,-4.9084,0;-10.7991,-5.7677,0;-9.1832,-5.8794,0;-9.1365,-3.008,0;-5.8931,-2.3528,0;-6.9247,.4643,0;-3.9693,-.0509,0;-6.5344,-3.1201,0;-4.6105,-.8182,0;-8.8627,-2.0462,0;-7.566,-.303,0;-5.2983,1.0599,0;-.8675,.4975,0;-8.3063,-3.5656,0;-5.9396,.2926,0;-6.237,-1.4138,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.5195,-2.9484,0;-5.5957,-.6465,0;-7.2221,-1.2421,0;-7.8634,-2.0094,0;1.2132,2.441,0;-7.0928,-4.6456,0;-6.5808,-.4748,0;1.2841,-1.5333,0;-11.7693,-6.0099,0;-10.0345,-6.4128,0;0,2.0104,0;-8.2073,-1.0703,0;2.5912,.7997,0;-2.5903,1.1954,0;.642,-.7667,0;-10.6935,-4.4158,0;-8.9632,-6.3284,0;-8.7138,-5.7072,0;-9.6004,-2.8216,0;-9.3703,-3.45,0;-5.5709,-2.7352,0;-5.4606,-2.1019,0;-6.7546,.9344,0;-7.3582,.7134,0;-3.6471,-.4333,0;-3.5367,.2,0;-6.7045,-3.5903,0;-6.1009,-3.3692,0;-4.7806,-1.2884,0;-4.177,-1.0673,0;-8.8288,-1.5474,0;-9.3553,-1.9604,0;-7.8881,.0793,0;-7.9985,-.5539,0;-5.1282,1.53,0;-5.7318,1.309,0;-1.0376,.0273,0;-1.36,.5838,0;-7.9583,-3.9246,0;-5.447,.2067,0;-6.5576,-1.7974,0;-4.3141,1.3882,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-7.5777,-4.7675,0;-6.6079,-4.5237,0;-6.9709,-5.1305,0;-6.6667,-.9673,0;-6.495,.0178,0;-7.0734,-.3889,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;

Duplicates ChEBI2497

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2497.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2497.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2497.sdf

Formula	C₃₀H₄₄O₇
MW	516.67
InChIKey	BYZQVAOKDQTHHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	4.2999
PSA	86.75
MR	137.395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.50573
PM7_Total_Energy_ev	-6345.5169
PM7_Electronic_Energy_ev	-65393.53514
PM7_Dipole_Debye	7.6853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	493.57
PM7_COSMO_Volue_cubic_ang	631.98
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	2.7594556567593482
OPENEYE_Name	3-[(1~{S},3~{R},6~{R},7~{R},10~{R},11~{S},14~{S},16~{R})-14-[(2~{R},4~{R},5~{S},6~{R})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-6-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC34C2(CCC5C3(O4)CCC6C5(CCC(C6)OC7CC(C(C(O7)C)O)OC)C)C
Canonical_SMILES	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
InChI	1/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3
InChI_3D	1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
AuxInfo	1/0/N:27,29,28,30,7,8,5,6,10,9,12,11,1,13,14,4,21,2,16,18,15,19,17,3,22,20,24,23,25,26,31,35,37,32,33,36,34/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;;s2s5;s7s13;s6;s8s13;s14;s19;s20;s14;s9s15;s10s16s17;s12s17;s11s23s25;s21;s23;s24;;d3;s3s4;s21s22;s25s26;s20;s18s22;s19s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;/rC:-10.4277,-4.8393,0;-9.4286,-4.9084,0;-10.7991,-5.7677,0;-9.1832,-5.8794,0;-9.1365,-3.008,0;-5.8931,-2.3528,0;-6.9247,.4643,0;-3.9693,-.0509,0;-6.5344,-3.1201,0;-4.6105,-.8182,0;-8.8627,-2.0462,0;-7.566,-.303,0;-5.2983,1.0599,0;-.8675,.4975,0;-8.3063,-3.5656,0;-5.9396,.2926,0;-6.237,-1.4138,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-7.5195,-2.9484,0;-5.5957,-.6465,0;-7.2221,-1.2421,0;-7.8634,-2.0094,0;1.2132,2.441,0;-7.0928,-4.6456,0;-6.5808,-.4748,0;1.2841,-1.5333,0;-11.7693,-6.0099,0;-10.0345,-6.4128,0;0,2.0104,0;-8.2073,-1.0703,0;2.5912,.7997,0;-2.5903,1.1954,0;.642,-.7667,0;-10.6935,-4.4158,0;-8.9632,-6.3284,0;-8.7138,-5.7072,0;-9.6004,-2.8216,0;-9.3703,-3.45,0;-5.5709,-2.7352,0;-5.4606,-2.1019,0;-6.7546,.9344,0;-7.3582,.7134,0;-3.6471,-.4333,0;-3.5367,.2,0;-6.7045,-3.5903,0;-6.1009,-3.3692,0;-4.7806,-1.2884,0;-4.177,-1.0673,0;-8.8288,-1.5474,0;-9.3553,-1.9604,0;-7.8881,.0793,0;-7.9985,-.5539,0;-5.1282,1.53,0;-5.7318,1.309,0;-1.0376,.0273,0;-1.36,.5838,0;-7.9583,-3.9246,0;-5.447,.2067,0;-6.5576,-1.7974,0;-4.3141,1.3882,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-7.5777,-4.7675,0;-6.6079,-4.5237,0;-6.9709,-5.1305,0;-6.6667,-.9673,0;-6.495,.0178,0;-7.0734,-.3889,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;
Duplicates	ChEBI2497
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2497.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2497.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2497.sdf