CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195633 (2538368)

Formula C₃₄H₄₇N₃O₄S₂

MW 625.88

InChIKey RVYYDCPAOFZDBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.88

logP 6.9912

PSA 146.16

MR 179.39

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.58614

PM7_Total_Energy_ev -6904.02899

PM7_Electronic_Energy_ev -87769.03816

PM7_Dipole_Debye 5.29611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 499.56

PM7_COSMO_Volue_cubic_ang 764.41

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.1496552974843604

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[4-(4-methyl-1-piperidyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

SMILES c1csc2c1c(nc(n2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)N6CCC(CC6)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3sccc3c(n2)N2CC[C@H](CC2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C34H47N3O4S2/c1-7-32(5)18-25(33(6)21(3)8-13-34(22(4)28(32)40)14-9-24(38)27(33)34)41-26(39)19-43-31-35-29(23-12-17-42-30(23)36-31)37-15-10-20(2)11-16-37/h7,12,17,20-22,25,27-28,40H,1,8-11,13-16,18-19H2,2-6H3

InChI_3D 1S/C34H47N3O4S2/c1-7-32(5)18-25(33(6)21(3)8-13-34(22(4)28(32)40)14-9-24(38)27(33)34)41-26(39)19-43-31-35-29(23-12-17-42-30(23)36-31)37-15-10-20(2)11-16-37/h7,12,17,20-22,25,27-28,40H,1,8-11,13-16,18-19H2,2-6H3/t21-,22+,25-,27+,28+,32-,33+,34+/m1/s1

AuxInfo 1/0/N:8,30,29,31,32,33,9,13,11,15,16,1,14,12,18,19,2,17,34,22,21,23,3,7,24,10,20,25,4,5,6,26,28,27,35,36,37,38,39,40,41,42,43/E:(10,11)(15,16)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;;;s15;s16;s7;s13;s15s16;;s17;s23;s9s17s25;s12s14s20s23;s20s21s24;s21;s22;s23;s26;s28;s10;s4d6;d5s6;s4s18s19;d7;d10;s25;s10s24;s2s5;s6s34;s1;s2;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s40;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;2.9793,5.3774,0;-2.2995,8.743,0;-1.8664,7.8417,0;-.8734,3.5032,0;3.7396,6.1061,0;3.2815,7.0542,0;.4699,7.1971,0;1.4652,7.5553,0;-.0012,-3.7602,0;1.7338,-3.7612,0;-.4733,6.7123,0;-.0007,-2.755,0;1.7343,-2.756,0;2.0515,5.8754,0;.2859,6.1609,0;.866,-4.2582,0;1.8354,7.8269,0;-.014,5.7558,0;.8367,8.1737,0;-.1215,7.7093,0;2.2383,6.9118,0;1.0563,5.5171,0;-.5876,4.6445,0;1.9889,-5.6004,0;1.9832,9.5707,0;-.3082,8.6917,0;1.1666,3.7706,0;-.8705,2.5032,0;;.868,1.5138,0;.8671,-2.2478,0;3.1146,4.3866,0;-1.7409,4.0007,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;-.8675,1.5032,0;2.8483,-.788,0;3.7858,.5023,0;-2.7981,8.7809,0;-2.0174,9.1559,0;-2.1485,7.4288,0;4.1646,6.3694,0;4.046,5.7109,0;3.1625,7.5398,0;3.752,7.2234,0;-.0301,7.1981,0;.3844,7.6897,0;1.2157,7.9886,0;1.8478,7.8773,0;-.1715,-4.2303,0;-.4936,-3.6736,0;2.2263,-3.6751,0;1.9037,-4.2314,0;-.8528,6.3868,0;-.8858,6.9949,0;-.493,-2.8426,0;-.1733,-2.2858,0;1.9074,-2.2869,0;2.2265,-2.844,0;1.6696,6.1982,0;-.1839,6.3319,0;.5448,-4.6414,0;2.3286,7.9091,0;-.5014,5.6441,0;1.1173,8.5875,0;-.1544,4.3949,0;-1.0209,4.8941,0;-.8372,4.2113,0;1.6054,-5.9213,0;2.3724,-5.2796,0;2.3097,-5.9839,0;1.485,9.6129,0;2.4814,9.5284,0;2.0255,10.0689,0;-.7994,8.5983,0;.183,8.785,0;-.4015,9.1829,0;1.6656,3.8021,0;.6676,3.7391,0;1.1981,3.2716,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.1442,9.9697,0;

Duplicates CHEMBL5195633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195633.sdf

Formula	C₃₄H₄₇N₃O₄S₂
MW	625.88
InChIKey	RVYYDCPAOFZDBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.88
logP	6.9912
PSA	146.16
MR	179.39
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.58614
PM7_Total_Energy_ev	-6904.02899
PM7_Electronic_Energy_ev	-87769.03816
PM7_Dipole_Debye	5.29611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	499.56
PM7_COSMO_Volue_cubic_ang	764.41
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.1496552974843604
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[4-(4-methyl-1-piperidyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILES	c1csc2c1c(nc(n2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)N6CCC(CC6)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc3sccc3c(n2)N2CC[C@H](CC2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C34H47N3O4S2/c1-7-32(5)18-25(33(6)21(3)8-13-34(22(4)28(32)40)14-9-24(38)27(33)34)41-26(39)19-43-31-35-29(23-12-17-42-30(23)36-31)37-15-10-20(2)11-16-37/h7,12,17,20-22,25,27-28,40H,1,8-11,13-16,18-19H2,2-6H3
InChI_3D	1S/C34H47N3O4S2/c1-7-32(5)18-25(33(6)21(3)8-13-34(22(4)28(32)40)14-9-24(38)27(33)34)41-26(39)19-43-31-35-29(23-12-17-42-30(23)36-31)37-15-10-20(2)11-16-37/h7,12,17,20-22,25,27-28,40H,1,8-11,13-16,18-19H2,2-6H3/t21-,22+,25-,27+,28+,32-,33+,34+/m1/s1
AuxInfo	1/0/N:8,30,29,31,32,33,9,13,11,15,16,1,14,12,18,19,2,17,34,22,21,23,3,7,24,10,20,25,4,5,6,26,28,27,35,36,37,38,39,40,41,42,43/E:(10,11)(15,16)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;;;;d8;;s7;s11;;s13;;;;s15;s16;s7;s13;s15s16;;s17;s23;s9s17s25;s12s14s20s23;s20s21s24;s21;s22;s23;s26;s28;s10;s4d6;d5s6;s4s18s19;d7;d10;s25;s10s24;s2s5;s6s34;s1;s2;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s40;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;2.9793,5.3774,0;-2.2995,8.743,0;-1.8664,7.8417,0;-.8734,3.5032,0;3.7396,6.1061,0;3.2815,7.0542,0;.4699,7.1971,0;1.4652,7.5553,0;-.0012,-3.7602,0;1.7338,-3.7612,0;-.4733,6.7123,0;-.0007,-2.755,0;1.7343,-2.756,0;2.0515,5.8754,0;.2859,6.1609,0;.866,-4.2582,0;1.8354,7.8269,0;-.014,5.7558,0;.8367,8.1737,0;-.1215,7.7093,0;2.2383,6.9118,0;1.0563,5.5171,0;-.5876,4.6445,0;1.9889,-5.6004,0;1.9832,9.5707,0;-.3082,8.6917,0;1.1666,3.7706,0;-.8705,2.5032,0;;.868,1.5138,0;.8671,-2.2478,0;3.1146,4.3866,0;-1.7409,4.0007,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;-.8675,1.5032,0;2.8483,-.788,0;3.7858,.5023,0;-2.7981,8.7809,0;-2.0174,9.1559,0;-2.1485,7.4288,0;4.1646,6.3694,0;4.046,5.7109,0;3.1625,7.5398,0;3.752,7.2234,0;-.0301,7.1981,0;.3844,7.6897,0;1.2157,7.9886,0;1.8478,7.8773,0;-.1715,-4.2303,0;-.4936,-3.6736,0;2.2263,-3.6751,0;1.9037,-4.2314,0;-.8528,6.3868,0;-.8858,6.9949,0;-.493,-2.8426,0;-.1733,-2.2858,0;1.9074,-2.2869,0;2.2265,-2.844,0;1.6696,6.1982,0;-.1839,6.3319,0;.5448,-4.6414,0;2.3286,7.9091,0;-.5014,5.6441,0;1.1173,8.5875,0;-.1544,4.3949,0;-1.0209,4.8941,0;-.8372,4.2113,0;1.6054,-5.9213,0;2.3724,-5.2796,0;2.3097,-5.9839,0;1.485,9.6129,0;2.4814,9.5284,0;2.0255,10.0689,0;-.7994,8.5983,0;.183,8.785,0;-.4015,9.1829,0;1.6656,3.8021,0;.6676,3.7391,0;1.1981,3.2716,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.1442,9.9697,0;
Duplicates	CHEMBL5195633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195633.sdf