CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191196_p0 (2533492)

Formula C₃₃H₅₀N₄O₄S

MW 598.84

InChIKey VHNOFXLCKJZICF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 4.9284

PSA 121.16

MR 175.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.06661

PM7_Total_Energy_ev -6831.11995

PM7_Electronic_Energy_ev -86484.24964

PM7_Dipole_Debye 5.14982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 501.65

PM7_COSMO_Volue_cubic_ang 763.85

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.71347723861931

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-ethylpiperazin-1-yl)-6-methyl-pyrimidin-2-yl]sulfanylacetate

SMILES c1c(nc(nc1N2CCN(CC2)CC)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)C

Canonical_SMILES CCN1CCN(CC1)c1nc(SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]34[C@H]([C@@]2(C)[C@H](C)CC3)C(=O)CC4)C)nc(c1)C

InChI 1/C33H50N4O4S/c1-8-31(6)19-25(32(7)21(3)10-12-33(23(5)29(31)40)13-11-24(38)28(32)33)41-27(39)20-42-30-34-22(4)18-26(35-30)37-16-14-36(9-2)15-17-37/h8,18,21,23,25,28-29,40H,1,9-17,19-20H2,2-7H3

InChI_3D 1S/C33H50N4O4S/c1-8-31(6)19-25(32(7)21(3)10-12-33(23(5)29(31)40)13-11-24(38)28(32)33)41-27(39)20-42-30-34-22(4)18-26(35-30)37-16-14-36(9-2)15-17-37/h8,18,21,23,25,28-29,40H,1,9-17,19-20H2,2-7H3/t21-,23+,25-,28+,29+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:6,31,27,26,28,29,30,7,33,11,9,12,10,16,17,14,15,1,13,32,19,2,20,5,21,3,8,18,22,4,23,25,24,34,35,37,36,38,39,40,41,42/E:(14,15)(16,17)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s5;s9;;s11;;;;s14;s15;s5;s11;;s13;s20;s7s13s22;s10s12s18s20;s18s19s21;s2;s19;s20;s23;s25;;s8;s31;s2d4;d3s4;s3s14s15;s16s17s33;d5;d8;s22;s8s21;s4s32;s1;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.5313,3.2704,0;8.807,-2.984,0;8.2429,-2.1583,0;4.982,.8707,0;9.5425,3.5646,0;10.1346,2.6938,0;8.8527,.1874,0;9.6605,.8702,0;7.9613,-.3871,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;8.4988,2.2178,0;7.8633,.5461,0;10.0808,1.0551,0;7.3625,.4888,0;9.8819,.0168,0;9.0006,-.5808,0;9.4897,1.8615,0;7.6909,1.5351,0;-.8675,1.5026,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;.8674,-5.5078,0;4.1174,1.3732,0;.8674,-4.5078,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.8674,-3.5078,0;7.7409,3.8829,0;4.9791,-.1293,0;10.4558,-1.6364,0;5.8495,1.3682,0;3.2529,1.8757,0;-.4327,-.2506,0;8.5905,-3.4347,0;9.3056,-2.9461,0;7.7443,-2.1962,0;9.9831,3.801,0;9.3534,4.0275,0;10.4956,2.3479,0;10.5164,3.0167,0;8.6036,-.2462,0;9.2366,-.1329,0;9.911,.4375,0;10.1306,1.0406,0;7.4897,-.5531,0;7.9998,-.8857,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;8.5874,1.7258,0;7.7766,.0537,0;10.3986,1.4411,0;7.0221,.1226,0;10.3806,.053,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;6.1137,1.0476,0;6.1129,.0476,0;5.6133,.5481,0;11.4524,-.1413,0;11.8774,.7639,0;12.1175,.0988,0;10.0845,-.855,0;9.4317,-1.6124,0;10.1368,-1.5601,0;6.5103,2.9202,0;5.9567,2.0874,0;5.8171,2.7806,0;1.3674,-5.5078,0;.3674,-5.5078,0;.8674,-6.0078,0;4.3687,1.8055,0;3.8662,.9409,0;1.3674,-4.5078,0;.3674,-4.5078,0;10.9469,-1.7306,0;

Duplicates CHEMBL5191196_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191196_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191196_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191196_p0.sdf

Formula	C₃₃H₅₀N₄O₄S
MW	598.84
InChIKey	VHNOFXLCKJZICF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	4.9284
PSA	121.16
MR	175.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.06661
PM7_Total_Energy_ev	-6831.11995
PM7_Electronic_Energy_ev	-86484.24964
PM7_Dipole_Debye	5.14982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	501.65
PM7_COSMO_Volue_cubic_ang	763.85
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.71347723861931
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-ethylpiperazin-1-yl)-6-methyl-pyrimidin-2-yl]sulfanylacetate
SMILES	c1c(nc(nc1N2CCN(CC2)CC)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C)C
Canonical_SMILES	CCN1CCN(CC1)c1nc(SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]34[C@H]([C@@]2(C)[C@H](C)CC3)C(=O)CC4)C)nc(c1)C
InChI	1/C33H50N4O4S/c1-8-31(6)19-25(32(7)21(3)10-12-33(23(5)29(31)40)13-11-24(38)28(32)33)41-27(39)20-42-30-34-22(4)18-26(35-30)37-16-14-36(9-2)15-17-37/h8,18,21,23,25,28-29,40H,1,9-17,19-20H2,2-7H3
InChI_3D	1S/C33H50N4O4S/c1-8-31(6)19-25(32(7)21(3)10-12-33(23(5)29(31)40)13-11-24(38)28(32)33)41-27(39)20-42-30-34-22(4)18-26(35-30)37-16-14-36(9-2)15-17-37/h8,18,21,23,25,28-29,40H,1,9-17,19-20H2,2-7H3/t21-,23+,25-,28+,29+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:6,31,27,26,28,29,30,7,33,11,9,12,10,16,17,14,15,1,13,32,19,2,20,5,21,3,8,18,22,4,23,25,24,34,35,37,36,38,39,40,41,42/E:(14,15)(16,17)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s5;s9;;s11;;;;s14;s15;s5;s11;;s13;s20;s7s13s22;s10s12s18s20;s18s19s21;s2;s19;s20;s23;s25;;s8;s31;s2d4;d3s4;s3s14s15;s16s17s33;d5;d8;s22;s8s21;s4s32;s1;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;8.5313,3.2704,0;8.807,-2.984,0;8.2429,-2.1583,0;4.982,.8707,0;9.5425,3.5646,0;10.1346,2.6938,0;8.8527,.1874,0;9.6605,.8702,0;7.9613,-.3871,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;8.4988,2.2178,0;7.8633,.5461,0;10.0808,1.0551,0;7.3625,.4888,0;9.8819,.0168,0;9.0006,-.5808,0;9.4897,1.8615,0;7.6909,1.5351,0;-.8675,1.5026,0;6.1133,.5476,0;11.6649,.3113,0;9.7581,-1.2337,0;6.2335,2.5038,0;.8674,-5.5078,0;4.1174,1.3732,0;.8674,-4.5078,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.8674,-3.5078,0;7.7409,3.8829,0;4.9791,-.1293,0;10.4558,-1.6364,0;5.8495,1.3682,0;3.2529,1.8757,0;-.4327,-.2506,0;8.5905,-3.4347,0;9.3056,-2.9461,0;7.7443,-2.1962,0;9.9831,3.801,0;9.3534,4.0275,0;10.4956,2.3479,0;10.5164,3.0167,0;8.6036,-.2462,0;9.2366,-.1329,0;9.911,.4375,0;10.1306,1.0406,0;7.4897,-.5531,0;7.9998,-.8857,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;8.5874,1.7258,0;7.7766,.0537,0;10.3986,1.4411,0;7.0221,.1226,0;10.3806,.053,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;6.1137,1.0476,0;6.1129,.0476,0;5.6133,.5481,0;11.4524,-.1413,0;11.8774,.7639,0;12.1175,.0988,0;10.0845,-.855,0;9.4317,-1.6124,0;10.1368,-1.5601,0;6.5103,2.9202,0;5.9567,2.0874,0;5.8171,2.7806,0;1.3674,-5.5078,0;.3674,-5.5078,0;.8674,-6.0078,0;4.3687,1.8055,0;3.8662,.9409,0;1.3674,-4.5078,0;.3674,-4.5078,0;10.9469,-1.7306,0;
Duplicates	CHEMBL5191196_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191196_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191196_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191196_p0.sdf