CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34554_p7 (11061)

Formula C₃₁H₄₃N₂O₆

MW 539.69

InChIKey ISNYUQWBWALXEY-WKOQVCTRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.21

logP 3.7049

PSA 105.45

MR 150.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.0416

PM7_Total_Energy_ev -6526.56947

PM7_Electronic_Energy_ev -77347.33178

PM7_Dipole_Debye 11.16049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.957

PM7_LUMO_Energy_ev -3.203

PM7_COSMO_Area_square_ang 456.92

PM7_COSMO_Volue_cubic_ang 662.82

PM7_Electron_Affinity_ev 3.203

PM7_Ionization_Energy_ev 10.957

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -7.08

PM7_Electronigativity_ev 7.08

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 6.464586020118649

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-azoniahexacyclo[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)C[NH+](CCO4)C)C)C

Canonical_SMILES C[N@@H+]1CCO[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/p+1/fC31H43N2O6/h33H/q+1

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/p+1/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1

AuxInfo 1/1/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/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-4.4016,-6.0516,0;-1.4949,-4.8965,0;-4.0913,-5.101,0;-1.8026,-3.945,0;-.5888,-.8082,0;-5.38,-6.2582,0;-2.3047,-5.4832,0;-6.406,-3.8195,0;-7.3845,-4.0262,0;-7.0266,-5.7208,0;-3.4708,-3.1997,0;-.8752,-5.0987,0;-1.8659,-3.5935,0;-1.5672,-5.8206,0;-6.0482,-5.5142,0;-4.4492,-3.4063,0;-3.1129,-4.8943,0;-4.7595,-4.3569,0;-2.8026,-3.9437,0;-5.7379,-4.5636,0;-7.6947,-4.9768,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.7163,-4.7702,0;-1.5804,-1.9417,0;.7346,-4.2667,0;-.7722,-2.5306,0;.5008,1.5426,0;-1.0082,-4.1076,0;-1.5832,-.7024,0;-2.5631,-5.7296,0;-4.4492,-3.4063,0;-4.508,-1.6573,0;-8.864,-3.6748,0;-.1833,-1.7223,0;1.789,1.1056,0;-4.0675,-6.4236,0;-1.0195,-5.0516,0;-5.1933,-6.7221,0;-5.8044,-6.5226,0;-1.9706,-5.8552,0;-2.6397,-5.8543,0;-6.5927,-3.3557,0;-5.9817,-3.5551,0;-7.8795,-3.9559,0;-7.4013,-3.5265,0;-6.8399,-6.1847,0;-7.4509,-5.9852,0;-3.6575,-2.7358,0;-3.0464,-2.9353,0;-.4069,-4.9236,0;-.6003,-5.5163,0;-2.1408,-3.1759,0;-1.5199,-3.2326,0;-1.1384,-6.0776,0;-1.7224,-6.2959,0;-5.5589,-5.4109,0;-4.9443,-3.3361,0;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;-6.8196,-4.281,0;-7.2055,-4.8735,0;-6.613,-5.2594,0;-1.286,-1.5376,0;-1.8748,-2.3458,0;-1.9845,-1.6473,0;.6891,-4.7646,0;.7801,-3.7688,0;1.2325,-4.3122,0;-.368,-2.825,0;.5,2.0426,0;-4.9492,-1.422,0;-9.3532,-3.7781,0;-.853,-3.6322,0;

Duplicates ChEBI34554_p7;ChEBI181922_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p7.sdf

Formula	C₃₁H₄₃N₂O₆
MW	539.69
InChIKey	ISNYUQWBWALXEY-WKOQVCTRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.21
logP	3.7049
PSA	105.45
MR	150.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.0416
PM7_Total_Energy_ev	-6526.56947
PM7_Electronic_Energy_ev	-77347.33178
PM7_Dipole_Debye	11.16049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.957
PM7_LUMO_Energy_ev	-3.203
PM7_COSMO_Area_square_ang	456.92
PM7_COSMO_Volue_cubic_ang	662.82
PM7_Electron_Affinity_ev	3.203
PM7_Ionization_Energy_ev	10.957
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-7.08
PM7_Electronigativity_ev	7.08
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	6.464586020118649
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-azoniahexacyclo[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)C[NH+](CCO4)C)C)C
Canonical_SMILES	C[N@@H+]1CCO[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/p+1/fC31H43N2O6/h33H/q+1
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/p+1/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1
AuxInfo	1/1/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/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-4.4016,-6.0516,0;-1.4949,-4.8965,0;-4.0913,-5.101,0;-1.8026,-3.945,0;-.5888,-.8082,0;-5.38,-6.2582,0;-2.3047,-5.4832,0;-6.406,-3.8195,0;-7.3845,-4.0262,0;-7.0266,-5.7208,0;-3.4708,-3.1997,0;-.8752,-5.0987,0;-1.8659,-3.5935,0;-1.5672,-5.8206,0;-6.0482,-5.5142,0;-4.4492,-3.4063,0;-3.1129,-4.8943,0;-4.7595,-4.3569,0;-2.8026,-3.9437,0;-5.7379,-4.5636,0;-7.6947,-4.9768,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.7163,-4.7702,0;-1.5804,-1.9417,0;.7346,-4.2667,0;-.7722,-2.5306,0;.5008,1.5426,0;-1.0082,-4.1076,0;-1.5832,-.7024,0;-2.5631,-5.7296,0;-4.4492,-3.4063,0;-4.508,-1.6573,0;-8.864,-3.6748,0;-.1833,-1.7223,0;1.789,1.1056,0;-4.0675,-6.4236,0;-1.0195,-5.0516,0;-5.1933,-6.7221,0;-5.8044,-6.5226,0;-1.9706,-5.8552,0;-2.6397,-5.8543,0;-6.5927,-3.3557,0;-5.9817,-3.5551,0;-7.8795,-3.9559,0;-7.4013,-3.5265,0;-6.8399,-6.1847,0;-7.4509,-5.9852,0;-3.6575,-2.7358,0;-3.0464,-2.9353,0;-.4069,-4.9236,0;-.6003,-5.5163,0;-2.1408,-3.1759,0;-1.5199,-3.2326,0;-1.1384,-6.0776,0;-1.7224,-6.2959,0;-5.5589,-5.4109,0;-4.9443,-3.3361,0;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;-6.8196,-4.281,0;-7.2055,-4.8735,0;-6.613,-5.2594,0;-1.286,-1.5376,0;-1.8748,-2.3458,0;-1.9845,-1.6473,0;.6891,-4.7646,0;.7801,-3.7688,0;1.2325,-4.3122,0;-.368,-2.825,0;.5,2.0426,0;-4.9492,-1.422,0;-9.3532,-3.7781,0;-.853,-3.6322,0;
Duplicates	ChEBI34554_p7;ChEBI181922_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34554_p7.sdf