CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181410_t1 (96966)

Formula C₃₅H₃₇N₄O₅

MW 593.7

InChIKey MXWKONLQCVVAFF-LEJJDALANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.43

logP 2.5847

PSA 143.56

MR 177.277

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.28958

PM7_Total_Energy_ev -7018.39202

PM7_Electronic_Energy_ev -77013.20511

PM7_Dipole_Debye 33.00828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.731

PM7_LUMO_Energy_ev 0.527

PM7_COSMO_Area_square_ang 556.7

PM7_COSMO_Volue_cubic_ang 705.86

PM7_Electron_Affinity_ev -0.527

PM7_Ionization_Energy_ev 4.731

PM7_Energy_Gap_ev 5.258

PM7_Global_Hardness_ev 2.629

PM7_Global_Softness_ev 0.3803727653100038

PM7_Chemical_Potential_ev -2.102

PM7_Electronigativity_ev 2.102

PM7_Back_Donation_Energy_ev -0.65725

PM7_Electrophilicity_ev 0.840320273868391

OPENEYE_Name 3-[(11~{S},12~{R},16~{Z})-11-ethyl-16-ethylidene-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,3,5,8(26),9,13(25),14,17,19,21-decaen-22-yl]propanoate

SMILES c12c(c3cc4nc(cc5c(=CC)c(c([nH]5)cc6c(c(c([nH]6)c(c(c1O)C(=O)OC)-c2[nH]3)CCC(=O)[O-])C)C)C(C4CC)C)C

Canonical_SMILES COC(=O)C1=C(O)c2c3/C/1=c/1[nH]/c(=Cc4[nH]/c(=CC5=N/C(=Cc(c2C)[nH]3)/[C@@H](CC)[C@H]5C)/c(=CC)/c4C)/c(c1CCC(=O)O)C

InChI 1/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,16,20,36,38-39,42H,9-11H2,1-7H3,(H,40,41)/p-1/fC35H37N4O5/q-1

InChI_3D 1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,16,20,36,38-39,42H,9-11H2,1-7H3,(H,40,41)/b19-8-,24-12-,26-13-,27-14-,32-30-/t16-,20+/m1/s1

AuxInfo 1/1/N:20,31,28,29,30,27,32,21,33,35,34,11,9,10,4,14,25,3,2,15,26,8,16,18,7,6,17,23,1,13,24,19,5,12,22,37,38,39,36,42,43,40,41,44/E:(40,41)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;s2;d3;d4;w6;s7;s8;s1;s5;;s14;s9s14;w10s15;w11;w13;;w2s20;;;d12s13s22;s18;s19d25;s3;s4;s14;s25;;;s15s31;s23;s26s34;s5s7;s6s8;d16s17;s18s19;s12;d22;d23;s23;s22s32;s9;s10;s11;s14;s15;s20;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s39;s40;/rC:;3.5981,-4.9049,0;-.309,-.9511,0;2.7321,-4.4049,0;6.2437,-4.4981,0;4.4641,-4.4049,0;.5,-1.5388,0;1.866,-4.9049,0;4.4641,-3.4049,0;.5,-2.5388,0;1.866,-5.9049,0;6.4128,-6.1073,0;5.3301,-4.9049,0;2.7321,-3.4049,0;2.2321,-2.5388,0;3.5981,-2.9049,0;1.366,-3.0388,0;2.7321,-6.4049,0;4.4641,-4.4049,0;2.7321,-7.1549,0;3.5981,-6.6549,0;4.1342,-7.0704,0;1.0825,-5.7619,0;5.4347,-5.8994,0;3.5981,-5.9049,0;3.5981,-4.9049,0;-1.2601,-1.2601,0;2.7321,-2.6549,0;3.2321,-4.2709,0;5.1136,-6.7799,0;2.5981,-1.1728,0;5.2931,-8.3575,0;1.7321,-1.6728,0;1.5825,-4.8959,0;2.0825,-4.0299,0;6.7437,-3.6321,0;1,-4.4049,0;3.5981,-1.9049,0;4.4641,-3.4049,0;6.8195,-7.0208,0;3.1831,-6.7614,0;.0825,-5.7619,0;1.5825,-6.6279,0;4.3421,-8.0485,0;4.8971,-3.1549,0;.067,-2.7888,0;1.433,-6.1549,0;2.299,-3.6549,0;2.6651,-2.2888,0;2.4821,-6.7219,0;2.9821,-7.5879,0;2.299,-7.4049,0;4.0311,-6.9049,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.2321,-2.6549,0;3.2321,-2.6549,0;2.7321,-2.1549,0;2.799,-4.5209,0;3.6651,-4.0209,0;3.4821,-4.7039,0;5.3636,-6.3469,0;4.8636,-7.2129,0;5.5466,-7.0299,0;2.3481,-.7398,0;2.8481,-1.6058,0;3.0311,-.9228,0;5.1386,-8.8331,0;5.4476,-7.882,0;5.7686,-8.512,0;1.299,-1.9228,0;1.4821,-1.2398,0;1.1495,-4.6459,0;2.0155,-5.1459,0;1.6495,-3.7799,0;2.3325,-3.5969,0;6.5403,-3.1753,0;.567,-4.6549,0;4.0311,-3.1549,0;7.3168,-7.0731,0;

Duplicates ChEBI181410_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t1.sdf

Formula	C₃₅H₃₇N₄O₅
MW	593.7
InChIKey	MXWKONLQCVVAFF-LEJJDALANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.43
logP	2.5847
PSA	143.56
MR	177.277
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.28958
PM7_Total_Energy_ev	-7018.39202
PM7_Electronic_Energy_ev	-77013.20511
PM7_Dipole_Debye	33.00828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.731
PM7_LUMO_Energy_ev	0.527
PM7_COSMO_Area_square_ang	556.7
PM7_COSMO_Volue_cubic_ang	705.86
PM7_Electron_Affinity_ev	-0.527
PM7_Ionization_Energy_ev	4.731
PM7_Energy_Gap_ev	5.258
PM7_Global_Hardness_ev	2.629
PM7_Global_Softness_ev	0.3803727653100038
PM7_Chemical_Potential_ev	-2.102
PM7_Electronigativity_ev	2.102
PM7_Back_Donation_Energy_ev	-0.65725
PM7_Electrophilicity_ev	0.840320273868391
OPENEYE_Name	3-[(11~{S},12~{R},16~{Z})-11-ethyl-16-ethylidene-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,3,5,8(26),9,13(25),14,17,19,21-decaen-22-yl]propanoate
SMILES	c12c(c3cc4nc(cc5c(=CC)c(c([nH]5)cc6c(c(c([nH]6)c(c(c1O)C(=O)OC)-c2[nH]3)CCC(=O)[O-])C)C)C(C4CC)C)C
Canonical_SMILES	COC(=O)C1=C(O)c2c3/C/1=c/1[nH]/c(=Cc4[nH]/c(=CC5=N/C(=Cc(c2C)[nH]3)/[C@@H](CC)[C@H]5C)/c(=CC)/c4C)/c(c1CCC(=O)O)C
InChI	1/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,16,20,36,38-39,42H,9-11H2,1-7H3,(H,40,41)/p-1/fC35H37N4O5/q-1
InChI_3D	1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,16,20,36,38-39,42H,9-11H2,1-7H3,(H,40,41)/b19-8-,24-12-,26-13-,27-14-,32-30-/t16-,20+/m1/s1
AuxInfo	1/1/N:20,31,28,29,30,27,32,21,33,35,34,11,9,10,4,14,25,3,2,15,26,8,16,18,7,6,17,23,1,13,24,19,5,12,22,37,38,39,36,42,43,40,41,44/E:(40,41)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;s2;d3;d4;w6;s7;s8;s1;s5;;s14;s9s14;w10s15;w11;w13;;w2s20;;;d12s13s22;s18;s19d25;s3;s4;s14;s25;;;s15s31;s23;s26s34;s5s7;s6s8;d16s17;s18s19;s12;d22;d23;s23;s22s32;s9;s10;s11;s14;s15;s20;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s39;s40;/rC:;3.5981,-4.9049,0;-.309,-.9511,0;2.7321,-4.4049,0;6.2437,-4.4981,0;4.4641,-4.4049,0;.5,-1.5388,0;1.866,-4.9049,0;4.4641,-3.4049,0;.5,-2.5388,0;1.866,-5.9049,0;6.4128,-6.1073,0;5.3301,-4.9049,0;2.7321,-3.4049,0;2.2321,-2.5388,0;3.5981,-2.9049,0;1.366,-3.0388,0;2.7321,-6.4049,0;4.4641,-4.4049,0;2.7321,-7.1549,0;3.5981,-6.6549,0;4.1342,-7.0704,0;1.0825,-5.7619,0;5.4347,-5.8994,0;3.5981,-5.9049,0;3.5981,-4.9049,0;-1.2601,-1.2601,0;2.7321,-2.6549,0;3.2321,-4.2709,0;5.1136,-6.7799,0;2.5981,-1.1728,0;5.2931,-8.3575,0;1.7321,-1.6728,0;1.5825,-4.8959,0;2.0825,-4.0299,0;6.7437,-3.6321,0;1,-4.4049,0;3.5981,-1.9049,0;4.4641,-3.4049,0;6.8195,-7.0208,0;3.1831,-6.7614,0;.0825,-5.7619,0;1.5825,-6.6279,0;4.3421,-8.0485,0;4.8971,-3.1549,0;.067,-2.7888,0;1.433,-6.1549,0;2.299,-3.6549,0;2.6651,-2.2888,0;2.4821,-6.7219,0;2.9821,-7.5879,0;2.299,-7.4049,0;4.0311,-6.9049,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.2321,-2.6549,0;3.2321,-2.6549,0;2.7321,-2.1549,0;2.799,-4.5209,0;3.6651,-4.0209,0;3.4821,-4.7039,0;5.3636,-6.3469,0;4.8636,-7.2129,0;5.5466,-7.0299,0;2.3481,-.7398,0;2.8481,-1.6058,0;3.0311,-.9228,0;5.1386,-8.8331,0;5.4476,-7.882,0;5.7686,-8.512,0;1.299,-1.9228,0;1.4821,-1.2398,0;1.1495,-4.6459,0;2.0155,-5.1459,0;1.6495,-3.7799,0;2.3325,-3.5969,0;6.5403,-3.1753,0;.567,-4.6549,0;4.0311,-3.1549,0;7.3168,-7.0731,0;
Duplicates	ChEBI181410_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181410_t1.sdf