CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185956 (2527776)

Formula C₃₃H₅₁NO₆

MW 557.77

InChIKey NOYOLTRKDJRFGY-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.66

logP 6.7215

PSA 94.09

MR 154.291

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.39078

PM7_Total_Energy_ev -6701.10039

PM7_Electronic_Energy_ev -69311.74089

PM7_Dipole_Debye 3.27322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 570.91

PM7_COSMO_Volue_cubic_ang 707.69

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 1.9813390680100755

OPENEYE_Name [(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl] 6-(hydroxyamino)-6-oxo-hexanoate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC(=O)CCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C

InChI 1/C33H51NO6/c1-20-11-16-33(38-19-20)21(2)30-27(40-33)18-26-24-10-9-22-17-23(39-29(36)8-6-5-7-28(35)34-37)12-14-31(22,3)25(24)13-15-32(26,30)4/h9,20-21,23-27,30,37H,5-8,10-19H2,1-4H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H51NO6/c1-20-11-16-33(38-19-20)21(2)30-27(40-33)18-26-24-10-9-22-17-23(39-29(36)8-6-5-7-28(35)34-37)12-14-31(22,3)25(24)13-15-32(26,30)4/h9,20-21,23-27,30,37H,5-8,10-19H2,1-4H3,(H,34,35)/t20-,21+,23+,24-,25+,26+,27+,30+,31+,32+,33-/m1/s1

AuxInfo 1/1/N:26,27,28,29,32,33,30,31,1,5,8,9,7,10,11,12,6,13,14,19,20,2,22,15,16,17,21,3,4,18,23,24,25,34,35,36,39,37,40,38/F:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;;s9;s7;s8;;;s5;s7s15;s13s15;;s8s14;s18;s13s18;s6s9;s2s10s16;s11s17s18;s12s20;s19;s20;s23;s24;s3;s4;s30;s31s32;s3;d3;d4;s14s25;s21s25;s34;s4s22;s1;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;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s39;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-11.9784,-10.7617,0;-10.2444,-6.072,0;-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;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-11.6316,-9.8238,0;-10.5912,-7.01,0;-11.2848,-8.8858,0;-10.938,-7.9479,0;-12.9641,-10.9303,0;-11.3395,-11.531,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-13.3109,-11.8683,0;-9.2587,-5.9034,0;-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;.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;-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;-11.1626,-9.9972,0;-12.1006,-9.6504,0;-11.0602,-6.8366,0;-10.1222,-7.1834,0;-10.8158,-9.0592,0;-11.7538,-8.7124,0;-11.407,-7.7745,0;-10.469,-8.1213,0;-13.2835,-10.5457,0;-13.8037,-11.9526,0;

Duplicates CHEMBL5185956

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185956.sdf

Formula	C₃₃H₅₁NO₆
MW	557.77
InChIKey	NOYOLTRKDJRFGY-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.66
logP	6.7215
PSA	94.09
MR	154.291
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.39078
PM7_Total_Energy_ev	-6701.10039
PM7_Electronic_Energy_ev	-69311.74089
PM7_Dipole_Debye	3.27322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	570.91
PM7_COSMO_Volue_cubic_ang	707.69
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	1.9813390680100755
OPENEYE_Name	[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl] 6-(hydroxyamino)-6-oxo-hexanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC(=O)CCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C
InChI	1/C33H51NO6/c1-20-11-16-33(38-19-20)21(2)30-27(40-33)18-26-24-10-9-22-17-23(39-29(36)8-6-5-7-28(35)34-37)12-14-31(22,3)25(24)13-15-32(26,30)4/h9,20-21,23-27,30,37H,5-8,10-19H2,1-4H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H51NO6/c1-20-11-16-33(38-19-20)21(2)30-27(40-33)18-26-24-10-9-22-17-23(39-29(36)8-6-5-7-28(35)34-37)12-14-31(22,3)25(24)13-15-32(26,30)4/h9,20-21,23-27,30,37H,5-8,10-19H2,1-4H3,(H,34,35)/t20-,21+,23+,24-,25+,26+,27+,30+,31+,32+,33-/m1/s1
AuxInfo	1/1/N:26,27,28,29,32,33,30,31,1,5,8,9,7,10,11,12,6,13,14,19,20,2,22,15,16,17,21,3,4,18,23,24,25,34,35,36,39,37,40,38/F:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;;s9;s7;s8;;;s5;s7s15;s13s15;;s8s14;s18;s13s18;s6s9;s2s10s16;s11s17s18;s12s20;s19;s20;s23;s24;s3;s4;s30;s31s32;s3;d3;d4;s14s25;s21s25;s34;s4s22;s1;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;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s39;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-11.9784,-10.7617,0;-10.2444,-6.072,0;-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;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-11.6316,-9.8238,0;-10.5912,-7.01,0;-11.2848,-8.8858,0;-10.938,-7.9479,0;-12.9641,-10.9303,0;-11.3395,-11.531,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-13.3109,-11.8683,0;-9.2587,-5.9034,0;-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;.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;-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;-11.1626,-9.9972,0;-12.1006,-9.6504,0;-11.0602,-6.8366,0;-10.1222,-7.1834,0;-10.8158,-9.0592,0;-11.7538,-8.7124,0;-11.407,-7.7745,0;-10.469,-8.1213,0;-13.2835,-10.5457,0;-13.8037,-11.9526,0;
Duplicates	CHEMBL5185956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185956.sdf