CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192511 (2534898)

Formula C₃₃H₃₃ClN₄O₆

MW 617.1

InChIKey XQVGRZKJRYIIAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 84

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.33

logP 3.8339

PSA 129.57

MR 175.582

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.68706

PM7_Total_Energy_ev -7279.56011

PM7_Electronic_Energy_ev -82799.26502

PM7_Dipole_Debye 4.08722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 516.41

PM7_COSMO_Volue_cubic_ang 694.37

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.507873142524874

OPENEYE_Name (1~{Z},4~{R},5~{S},7~{R},14~{S},15~{R},16~{R},19~{Z})-26-chloro-11,14,16-trihydroxy-15-methoxy-5,6,6,21,21-pentamethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8(13),9,11,19,22(30),24(29),25,27-nonaene-2,17-dione

SMILES c1cc(cc2c1c3c([nH]2)C(C=CN4C(=C3)C(=O)N5C(C4=O)(C(C6(C57C(C(N7c8c6cc(cc8)O)(C)C)C)O)OC)O)(C)C)Cl

Canonical_SMILES CO[C@H]1[C@@]2(O)C(=O)N3C=CC(C)(C)c4c(C=C3C(=O)N2[C@@]23[C@@]1(O)c1cc(O)ccc1N3C([C@@H]2C)(C)C)c1ccc(cc1[nH]4)Cl

InChI 1/C33H33ClN4O6/c1-16-30(4,5)37-23-10-8-18(39)14-21(23)31(42)27(44-6)32(43)28(41)36-12-11-29(2,3)25-20(19-9-7-17(34)13-22(19)35-25)15-24(36)26(40)38(32)33(16,31)37/h7-16,27,35,39,42-43H,1-6H3

InChI_3D 1S/C33H33ClN4O6/c1-16-30(4,5)37-23-10-8-18(39)14-21(23)31(42)27(44-6)32(43)28(41)36-12-11-29(2,3)25-20(19-9-7-17(34)13-22(19)35-25)15-24(36)26(40)38(32)33(16,31)37/h7-16,27,35,39,42-43H,1-6H3/b12-11-,24-15-/t16-,27+,31+,32+,33+/m0/s1

AuxInfo 1/0/N:28,29,30,31,32,33,4,3,1,2,16,17,6,5,15,21,13,12,7,8,9,10,11,18,14,19,22,20,24,27,23,25,26,44,34,36,35,37,40,38,39,41,42,43/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s7;s5;s6d7;s2d9;s3d5;s4d6;d8;s8;;w16;w15;s18;;;;s9s22;s14s16;s20s22;s21s23;s21;s21;s24;s24;s27;s27;;s10s14;s11s26s27;s17s18s20;s19s25s26;d19;d20;s12;s23;s25;s22s33;s13;s1;s2;s3;s4;s5;s6;s15;s16;s17;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s40;s41;s42;/rC:;-1.3279,6.8712,0;-1.1715,7.8589,0;-.5,-.866,0;.5392,7.5879,0;1,-1.7321,0;1,0,0;1.6691,.7431,0;.3828,6.6002,0;1.5,-.866,0;-.5508,6.2419,0;-.2379,8.2173,0;0,-1.7321,0;2.5827,.3364,0;1.3108,1.6767,0;3.923,1.6083,0;3.5646,2.5419,0;1.7175,2.5903,0;.9404,3.2196,0;2.8075,3.9363,0;.2087,4.0185,0;1.978,5.5643,0;1.0121,5.8231,0;3.5163,.6948,0;2.0304,4.5656,0;.4675,4.9844,0;-.7573,4.2773,0;1.899,3.5656,0;5.2447,.421,0;3.6208,-.2997,0;-1.2102,2.5869,0;-1.7232,4.5361,0;2.2909,7.5397,0;2.4781,-.6581,0;-.4985,5.2432,0;2.6511,2.9486,0;1.0968,4.2073,0;.0068,2.8612,0;3.7411,4.2947,0;-.0815,9.2049,0;.0135,5.7708,0;1.1917,5.1103,0;2.1345,6.552,0;-.5,-2.5981,0;-.25,.433,0;-1.7947,6.692,0;-1.5601,8.1735,0;-1,-.866,0;1.006,7.7671,0;1.25,-2.1651,0;.8109,1.6898,0;4.4228,1.5952,0;3.9273,2.8861,0;.0792,3.5355,0;2.4773,5.5381,0;2.0284,4.0485,0;2.382,3.4362,0;1.7696,3.0826,0;5.3229,.9149,0;5.7386,.3428,0;5.1665,-.0728,0;4.118,-.2475,0;3.673,-.797,0;3.1235,-.352,0;-.7272,2.4575,0;-1.6932,2.7164,0;-1.3396,2.104,0;-1.8526,4.0532,0;-1.5938,5.0191,0;-2.2062,4.6655,0;1.7971,7.6179,0;2.7847,7.4614,0;2.3691,8.0335,0;2.8497,-.9927,0;-.4701,9.5196,0;-.2588,6.1901,0;1.2179,5.6096,0;

Duplicates CHEMBL5192511

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192511.sdf

Formula	C₃₃H₃₃ClN₄O₆
MW	617.1
InChIKey	XQVGRZKJRYIIAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	84
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.33
logP	3.8339
PSA	129.57
MR	175.582
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.68706
PM7_Total_Energy_ev	-7279.56011
PM7_Electronic_Energy_ev	-82799.26502
PM7_Dipole_Debye	4.08722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	516.41
PM7_COSMO_Volue_cubic_ang	694.37
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.507873142524874
OPENEYE_Name	(1~{Z},4~{R},5~{S},7~{R},14~{S},15~{R},16~{R},19~{Z})-26-chloro-11,14,16-trihydroxy-15-methoxy-5,6,6,21,21-pentamethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8(13),9,11,19,22(30),24(29),25,27-nonaene-2,17-dione
SMILES	c1cc(cc2c1c3c([nH]2)C(C=CN4C(=C3)C(=O)N5C(C4=O)(C(C6(C57C(C(N7c8c6cc(cc8)O)(C)C)C)O)OC)O)(C)C)Cl
Canonical_SMILES	CO[C@H]1[C@@]2(O)C(=O)N3C=CC(C)(C)c4c(C=C3C(=O)N2[C@@]23[C@@]1(O)c1cc(O)ccc1N3C([C@@H]2C)(C)C)c1ccc(cc1[nH]4)Cl
InChI	1/C33H33ClN4O6/c1-16-30(4,5)37-23-10-8-18(39)14-21(23)31(42)27(44-6)32(43)28(41)36-12-11-29(2,3)25-20(19-9-7-17(34)13-22(19)35-25)15-24(36)26(40)38(32)33(16,31)37/h7-16,27,35,39,42-43H,1-6H3
InChI_3D	1S/C33H33ClN4O6/c1-16-30(4,5)37-23-10-8-18(39)14-21(23)31(42)27(44-6)32(43)28(41)36-12-11-29(2,3)25-20(19-9-7-17(34)13-22(19)35-25)15-24(36)26(40)38(32)33(16,31)37/h7-16,27,35,39,42-43H,1-6H3/b12-11-,24-15-/t16-,27+,31+,32+,33+/m0/s1
AuxInfo	1/0/N:28,29,30,31,32,33,4,3,1,2,16,17,6,5,15,21,13,12,7,8,9,10,11,18,14,19,22,20,24,27,23,25,26,44,34,36,35,37,40,38,39,41,42,43/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s7;s5;s6d7;s2d9;s3d5;s4d6;d8;s8;;w16;w15;s18;;;;s9s22;s14s16;s20s22;s21s23;s21;s21;s24;s24;s27;s27;;s10s14;s11s26s27;s17s18s20;s19s25s26;d19;d20;s12;s23;s25;s22s33;s13;s1;s2;s3;s4;s5;s6;s15;s16;s17;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s40;s41;s42;/rC:;-1.3279,6.8712,0;-1.1715,7.8589,0;-.5,-.866,0;.5392,7.5879,0;1,-1.7321,0;1,0,0;1.6691,.7431,0;.3828,6.6002,0;1.5,-.866,0;-.5508,6.2419,0;-.2379,8.2173,0;0,-1.7321,0;2.5827,.3364,0;1.3108,1.6767,0;3.923,1.6083,0;3.5646,2.5419,0;1.7175,2.5903,0;.9404,3.2196,0;2.8075,3.9363,0;.2087,4.0185,0;1.978,5.5643,0;1.0121,5.8231,0;3.5163,.6948,0;2.0304,4.5656,0;.4675,4.9844,0;-.7573,4.2773,0;1.899,3.5656,0;5.2447,.421,0;3.6208,-.2997,0;-1.2102,2.5869,0;-1.7232,4.5361,0;2.2909,7.5397,0;2.4781,-.6581,0;-.4985,5.2432,0;2.6511,2.9486,0;1.0968,4.2073,0;.0068,2.8612,0;3.7411,4.2947,0;-.0815,9.2049,0;.0135,5.7708,0;1.1917,5.1103,0;2.1345,6.552,0;-.5,-2.5981,0;-.25,.433,0;-1.7947,6.692,0;-1.5601,8.1735,0;-1,-.866,0;1.006,7.7671,0;1.25,-2.1651,0;.8109,1.6898,0;4.4228,1.5952,0;3.9273,2.8861,0;.0792,3.5355,0;2.4773,5.5381,0;2.0284,4.0485,0;2.382,3.4362,0;1.7696,3.0826,0;5.3229,.9149,0;5.7386,.3428,0;5.1665,-.0728,0;4.118,-.2475,0;3.673,-.797,0;3.1235,-.352,0;-.7272,2.4575,0;-1.6932,2.7164,0;-1.3396,2.104,0;-1.8526,4.0532,0;-1.5938,5.0191,0;-2.2062,4.6655,0;1.7971,7.6179,0;2.7847,7.4614,0;2.3691,8.0335,0;2.8497,-.9927,0;-.4701,9.5196,0;-.2588,6.1901,0;1.2179,5.6096,0;
Duplicates	CHEMBL5192511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192511.sdf