CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34554_p0 (11060)

Formula C₃₁H₄₂N₂O₆

MW 538.68

InChIKey ISNYUQWBWALXEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.21

logP 3.4907

PSA 104.25

MR 149.832

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.18949

PM7_Total_Energy_ev -6518.62955

PM7_Electronic_Energy_ev -75852.8142

PM7_Dipole_Debye 4.77443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev 0.482

PM7_COSMO_Area_square_ang 456.15

PM7_COSMO_Volue_cubic_ang 653.24

PM7_Electron_Affinity_ev -0.482

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -4.1475

PM7_Electronigativity_ev 4.1475

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 1.8578416945674479

OPENEYE_Name [(1~{R})-1-[(1~{R},5~{R},6~{S},9~{R},11~{S},12~{R},14~{R},16~{S})-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1~{H}-pyrrole-3-carboxylate

SMILES c1c(c(c([nH]1)C)C(=O)OC(C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C)C

Canonical_SMILES CN1CCO[C@@]23[C@](C1)(C[C@@H](O)[C@]14C3=CC[C@H]3[C@]4(C)CC[C@](O1)(O)C3)C(=CC2)[C@H](OC(=O)c1c(C)c[nH]c1C)C

InChI 1/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3

InChI_3D 1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1

AuxInfo 1/0/N:26,27,29,28,30,10,5,6,11,12,13,16,18,14,15,1,17,3,4,31,19,8,7,20,2,9,24,23,25,21,22,32,33,37,34,38,35,39,36/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;;d5;d6;s2;s5;s6;;s12;;;;;s16;s10s14;s15;s7s11;s7s20;s8s15s17s21;s12s19s22;s13s14;s3;s4;s24;;;s8s29;s1s4;s16s17s30;d9;s18s21;s22s25;s20;s25;s9s31;s1;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s37;s38;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-4.4111,-6.0447,0;-4.2026,-2.9238,0;-3.6014,-5.4579,0;-3.2026,-2.9251,0;-.5888,-.8082,0;-4.3079,-7.0393,0;-4.5128,-3.8744,0;-1.6721,-7.2685,0;-1.5689,-8.2631,0;-3.2917,-8.4419,0;-1.9818,-4.2845,0;-4.585,-2.396,0;-2.8486,-2.8776,0;-5.06,-3.2759,0;-3.3949,-7.4472,0;-1.8786,-5.2791,0;-3.7046,-4.4633,0;-2.6883,-5.8659,0;-2.8948,-3.8765,0;-2.5851,-6.8605,0;-2.3787,-8.8498,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.4819,-7.8552,0;-1.3638,-2.0995,0;-3.133,-.5324,0;-2.1721,-1.5107,0;.5008,1.5426,0;-3.6008,-2.2187,0;-.1833,-1.7223,0;-4.6682,-4.196,0;-1.8786,-5.2791,0;-.1957,-4.799,0;-.7809,-9.5637,0;-1.5832,-.7024,0;1.789,1.1056,0;-4.8676,-5.8407,0;-4.4959,-2.5189,0;-4.8067,-7.0038,0;-4.4295,-7.5243,0;-4.9693,-3.6705,0;-4.7634,-4.3071,0;-1.1734,-7.304,0;-1.5505,-6.7835,0;-1.3503,-8.7128,0;-1.0881,-8.1259,0;-3.7904,-8.4064,0;-3.4133,-8.9269,0;-1.483,-4.32,0;-1.8602,-3.7995,0;-4.5619,-1.8965,0;-5.0668,-2.2623,0;-2.3668,-3.0113,0;-2.6111,-2.4376,0;-5.4361,-2.9465,0;-5.4649,-3.5693,0;-3.4465,-6.9499,0;-1.66,-5.7288,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.9846,-7.8036,0;-2.9792,-7.9068,0;-2.4303,-8.3525,0;-1.0694,-1.6954,0;-.9597,-2.3939,0;-1.6583,-2.5036,0;-3.6148,-.3987,0;-2.9994,-.0506,0;-2.6512,-.666,0;-2.5762,-1.2162,0;.5,2.0426,0;.1635,-5.1468,0;-.7293,-10.0611,0;

Duplicates ChEBI34554_p0;ChEBI181922_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p0.sdf

Formula	C₃₁H₄₂N₂O₆
MW	538.68
InChIKey	ISNYUQWBWALXEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.21
logP	3.4907
PSA	104.25
MR	149.832
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.18949
PM7_Total_Energy_ev	-6518.62955
PM7_Electronic_Energy_ev	-75852.8142
PM7_Dipole_Debye	4.77443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	0.482
PM7_COSMO_Area_square_ang	456.15
PM7_COSMO_Volue_cubic_ang	653.24
PM7_Electron_Affinity_ev	-0.482
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-4.1475
PM7_Electronigativity_ev	4.1475
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	1.8578416945674479
OPENEYE_Name	[(1~{R})-1-[(1~{R},5~{R},6~{S},9~{R},11~{S},12~{R},14~{R},16~{S})-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1~{H}-pyrrole-3-carboxylate
SMILES	c1c(c(c([nH]1)C)C(=O)OC(C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C)C
Canonical_SMILES	CN1CCO[C@@]23[C@](C1)(C[C@@H](O)[C@]14C3=CC[C@H]3[C@]4(C)CC[C@](O1)(O)C3)C(=CC2)[C@H](OC(=O)c1c(C)c[nH]c1C)C
InChI	1/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3
InChI_3D	1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1
AuxInfo	1/0/N:26,27,29,28,30,10,5,6,11,12,13,16,18,14,15,1,17,3,4,31,19,8,7,20,2,9,24,23,25,21,22,32,33,37,34,38,35,39,36/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;;d5;d6;s2;s5;s6;;s12;;;;;s16;s10s14;s15;s7s11;s7s20;s8s15s17s21;s12s19s22;s13s14;s3;s4;s24;;;s8s29;s1s4;s16s17s30;d9;s18s21;s22s25;s20;s25;s9s31;s1;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s37;s38;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-4.4111,-6.0447,0;-4.2026,-2.9238,0;-3.6014,-5.4579,0;-3.2026,-2.9251,0;-.5888,-.8082,0;-4.3079,-7.0393,0;-4.5128,-3.8744,0;-1.6721,-7.2685,0;-1.5689,-8.2631,0;-3.2917,-8.4419,0;-1.9818,-4.2845,0;-4.585,-2.396,0;-2.8486,-2.8776,0;-5.06,-3.2759,0;-3.3949,-7.4472,0;-1.8786,-5.2791,0;-3.7046,-4.4633,0;-2.6883,-5.8659,0;-2.8948,-3.8765,0;-2.5851,-6.8605,0;-2.3787,-8.8498,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.4819,-7.8552,0;-1.3638,-2.0995,0;-3.133,-.5324,0;-2.1721,-1.5107,0;.5008,1.5426,0;-3.6008,-2.2187,0;-.1833,-1.7223,0;-4.6682,-4.196,0;-1.8786,-5.2791,0;-.1957,-4.799,0;-.7809,-9.5637,0;-1.5832,-.7024,0;1.789,1.1056,0;-4.8676,-5.8407,0;-4.4959,-2.5189,0;-4.8067,-7.0038,0;-4.4295,-7.5243,0;-4.9693,-3.6705,0;-4.7634,-4.3071,0;-1.1734,-7.304,0;-1.5505,-6.7835,0;-1.3503,-8.7128,0;-1.0881,-8.1259,0;-3.7904,-8.4064,0;-3.4133,-8.9269,0;-1.483,-4.32,0;-1.8602,-3.7995,0;-4.5619,-1.8965,0;-5.0668,-2.2623,0;-2.3668,-3.0113,0;-2.6111,-2.4376,0;-5.4361,-2.9465,0;-5.4649,-3.5693,0;-3.4465,-6.9499,0;-1.66,-5.7288,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.9846,-7.8036,0;-2.9792,-7.9068,0;-2.4303,-8.3525,0;-1.0694,-1.6954,0;-.9597,-2.3939,0;-1.6583,-2.5036,0;-3.6148,-.3987,0;-2.9994,-.0506,0;-2.6512,-.666,0;-2.5762,-1.2162,0;.5,2.0426,0;.1635,-5.1468,0;-.7293,-10.0611,0;
Duplicates	ChEBI34554_p0;ChEBI181922_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p0.sdf