CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186538_p0 (101059)

Formula C₃₂H₄₄N₂O₆

MW 552.71

InChIKey PRSLQQJCHZFAHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 7

Unbranched_Chain 2

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 2.57

logP 3.7447

PSA 104.25

MR 154.639

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.84804

PM7_Total_Energy_ev -6668.6172

PM7_Electronic_Energy_ev -77875.36717

PM7_Dipole_Debye 6.42339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev 0.489

PM7_COSMO_Area_square_ang 478.74

PM7_COSMO_Volue_cubic_ang 683.07

PM7_Electron_Affinity_ev -0.489

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.1305

PM7_Electronigativity_ev 4.1305

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 1.8466316971533716

OPENEYE_Name [(1~{S})-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-ethyl-4-methyl-1~{H}-pyrrole-3-carboxylate

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

Canonical_SMILES CCc1[nH]cc(c1C(=O)O[C@H](C1=CC[C@]23[C@]1(CN(C)CCO2)C[C@@H](O)[C@]12C3=CC[C@H]3[C@]2(C)CC[C@](O1)(O)C3)C)C

InChI 1/C32H44N2O6/c1-6-23-26(19(2)17-33-23)27(36)39-20(3)22-9-10-31-24-8-7-21-15-30(37)12-11-28(21,4)32(24,40-30)25(35)16-29(22,31)18-34(5)13-14-38-31/h8-9,17,20-21,25,33,35,37H,6-7,10-16,18H2,1-5H3

InChI_3D 1S/C32H44N2O6/c1-6-23-26(19(2)17-33-23)27(36)39-20(3)22-9-10-31-24-8-7-21-15-30(37)12-11-28(21,4)32(24,40-30)25(35)16-29(22,31)18-34(5)13-14-38-31/h8-9,17,20-21,25,33,35,37H,6-7,10-16,18H2,1-5H3/t20-,21+,25+,28-,29-,30+,31-,32-/m0/s1

AuxInfo 1/0/N:28,26,29,27,30,31,10,5,6,11,12,13,16,18,14,15,1,17,3,32,19,8,4,7,20,2,9,24,23,25,21,22,33,34,38,35,39,36,40,37/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;;d5;d6;s2;s5;s6;;s12;;;;;s16;s10s14;s15;s7s11;s7s20;s8s15s17s21;s12s19s22;s13s14;s3;s24;;;;s4s28;s8s29;s1s4;s16s17s30;d9;s18s21;s22s25;s20;s25;s9s32;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;s31;s32;s33;s38;s39;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-5.8015,-5.0317,0;-2.8948,-3.8765,0;-5.4912,-4.0811,0;-3.2026,-2.9251,0;-.5888,-.8082,0;-6.7799,-5.2383,0;-3.7046,-4.4633,0;-7.806,-2.7996,0;-8.7844,-3.0063,0;-8.4265,-4.7009,0;-4.8707,-2.1798,0;-2.2752,-4.0788,0;-3.2659,-2.5736,0;-2.9672,-4.8007,0;-7.4481,-4.4943,0;-5.8491,-2.3864,0;-4.5128,-3.8744,0;-6.1594,-3.337,0;-4.2026,-2.9238,0;-7.1378,-3.5437,0;-9.0947,-3.9569,0;1.5883,-.8097,0;-8.1162,-3.7503,0;-2.2089,1.5691,0;-2.9803,-.9218,0;-.9463,-2.1255,0;-1.2577,1.2604,0;-2.1721,-1.5107,0;.5008,1.5426,0;-2.4081,-3.0877,0;-.1833,-1.7223,0;-3.963,-4.7097,0;-5.8491,-2.3864,0;-5.9079,-.6374,0;-10.2639,-2.6549,0;-1.5832,-.7024,0;1.789,1.1056,0;-5.4674,-5.4037,0;-2.4195,-4.0317,0;-6.5932,-5.7022,0;-7.2043,-5.5027,0;-3.3705,-4.8353,0;-4.0396,-4.8344,0;-7.9927,-2.3358,0;-7.3816,-2.5352,0;-9.2794,-2.936,0;-8.8012,-2.5065,0;-8.2398,-5.1648,0;-8.8509,-4.9653,0;-5.0574,-1.7159,0;-4.4463,-1.9153,0;-1.8068,-3.9037,0;-2.0003,-4.4964,0;-3.5408,-2.156,0;-2.9199,-2.2127,0;-2.5383,-5.0577,0;-3.1223,-5.276,0;-6.9589,-4.391,0;-6.3442,-2.3161,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.0129,-4.2395,0;-8.2195,-3.2611,0;-8.6054,-3.8536,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-3.2747,-1.3259,0;-2.6859,-.5177,0;-3.3844,-.6274,0;-1.2212,-1.7078,0;-.6714,-2.5431,0;-.5287,-1.8506,0;-1.412,.7848,0;-1.1034,1.736,0;-1.768,-1.8051,0;.5,2.0426,0;-6.3491,-.4021,0;-10.7531,-2.7582,0;

Duplicates ChEBI186538_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186538_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186538_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186538_p0.sdf

Formula	C₃₂H₄₄N₂O₆
MW	552.71
InChIKey	PRSLQQJCHZFAHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	7
Unbranched_Chain	2
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	2.57
logP	3.7447
PSA	104.25
MR	154.639
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.84804
PM7_Total_Energy_ev	-6668.6172
PM7_Electronic_Energy_ev	-77875.36717
PM7_Dipole_Debye	6.42339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	0.489
PM7_COSMO_Area_square_ang	478.74
PM7_COSMO_Volue_cubic_ang	683.07
PM7_Electron_Affinity_ev	-0.489
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.1305
PM7_Electronigativity_ev	4.1305
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	1.8466316971533716
OPENEYE_Name	[(1~{S})-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-ethyl-4-methyl-1~{H}-pyrrole-3-carboxylate
SMILES	c1c(c(c([nH]1)CC)C(=O)OC(C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C)C
Canonical_SMILES	CCc1[nH]cc(c1C(=O)O[C@H](C1=CC[C@]23[C@]1(CN(C)CCO2)C[C@@H](O)[C@]12C3=CC[C@H]3[C@]2(C)CC[C@](O1)(O)C3)C)C
InChI	1/C32H44N2O6/c1-6-23-26(19(2)17-33-23)27(36)39-20(3)22-9-10-31-24-8-7-21-15-30(37)12-11-28(21,4)32(24,40-30)25(35)16-29(22,31)18-34(5)13-14-38-31/h8-9,17,20-21,25,33,35,37H,6-7,10-16,18H2,1-5H3
InChI_3D	1S/C32H44N2O6/c1-6-23-26(19(2)17-33-23)27(36)39-20(3)22-9-10-31-24-8-7-21-15-30(37)12-11-28(21,4)32(24,40-30)25(35)16-29(22,31)18-34(5)13-14-38-31/h8-9,17,20-21,25,33,35,37H,6-7,10-16,18H2,1-5H3/t20-,21+,25+,28-,29-,30+,31-,32-/m0/s1
AuxInfo	1/0/N:28,26,29,27,30,31,10,5,6,11,12,13,16,18,14,15,1,17,3,32,19,8,4,7,20,2,9,24,23,25,21,22,33,34,38,35,39,36,40,37/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;;d5;d6;s2;s5;s6;;s12;;;;;s16;s10s14;s15;s7s11;s7s20;s8s15s17s21;s12s19s22;s13s14;s3;s24;;;;s4s28;s8s29;s1s4;s16s17s30;d9;s18s21;s22s25;s20;s25;s9s32;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;s31;s32;s33;s38;s39;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-5.8015,-5.0317,0;-2.8948,-3.8765,0;-5.4912,-4.0811,0;-3.2026,-2.9251,0;-.5888,-.8082,0;-6.7799,-5.2383,0;-3.7046,-4.4633,0;-7.806,-2.7996,0;-8.7844,-3.0063,0;-8.4265,-4.7009,0;-4.8707,-2.1798,0;-2.2752,-4.0788,0;-3.2659,-2.5736,0;-2.9672,-4.8007,0;-7.4481,-4.4943,0;-5.8491,-2.3864,0;-4.5128,-3.8744,0;-6.1594,-3.337,0;-4.2026,-2.9238,0;-7.1378,-3.5437,0;-9.0947,-3.9569,0;1.5883,-.8097,0;-8.1162,-3.7503,0;-2.2089,1.5691,0;-2.9803,-.9218,0;-.9463,-2.1255,0;-1.2577,1.2604,0;-2.1721,-1.5107,0;.5008,1.5426,0;-2.4081,-3.0877,0;-.1833,-1.7223,0;-3.963,-4.7097,0;-5.8491,-2.3864,0;-5.9079,-.6374,0;-10.2639,-2.6549,0;-1.5832,-.7024,0;1.789,1.1056,0;-5.4674,-5.4037,0;-2.4195,-4.0317,0;-6.5932,-5.7022,0;-7.2043,-5.5027,0;-3.3705,-4.8353,0;-4.0396,-4.8344,0;-7.9927,-2.3358,0;-7.3816,-2.5352,0;-9.2794,-2.936,0;-8.8012,-2.5065,0;-8.2398,-5.1648,0;-8.8509,-4.9653,0;-5.0574,-1.7159,0;-4.4463,-1.9153,0;-1.8068,-3.9037,0;-2.0003,-4.4964,0;-3.5408,-2.156,0;-2.9199,-2.2127,0;-2.5383,-5.0577,0;-3.1223,-5.276,0;-6.9589,-4.391,0;-6.3442,-2.3161,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-8.0129,-4.2395,0;-8.2195,-3.2611,0;-8.6054,-3.8536,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-3.2747,-1.3259,0;-2.6859,-.5177,0;-3.3844,-.6274,0;-1.2212,-1.7078,0;-.6714,-2.5431,0;-.5287,-1.8506,0;-1.412,.7848,0;-1.1034,1.736,0;-1.768,-1.8051,0;.5,2.0426,0;-6.3491,-.4021,0;-10.7531,-2.7582,0;
Duplicates	ChEBI186538_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186538_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186538_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186538_p0.sdf