CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186080_t0 (2527907)

Formula C₃₁H₄₁N₃O₄S

MW 551.74

InChIKey BKRDFGHPTLAHAY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.06

logP 5.7787

PSA 130.47

MR 154.504

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.43063

PM7_Total_Energy_ev -6277.14651

PM7_Electronic_Energy_ev -71799.64067

PM7_Dipole_Debye 5.68984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 475.51

PM7_COSMO_Volue_cubic_ang 688.9

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 3.0093957258658808

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-[[5-(m-tolyl)-4~{H}-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES c1cc(cc(c1)C)c2nnc([nH]2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc([nH]2)c2cccc(c2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)11-13-31(20(4)26(29)37)14-12-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-9-18(2)15-21/h7-10,15,19-20,23,25-26,37H,1,11-14,16-17H2,2-6H3,(H,32,33,34)/f/h32H

InChI_3D 1S/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)11-13-31(20(4)26(29)37)14-12-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-9-18(2)15-21/h7-10,15,19-20,23,25-26,37H,1,11-14,16-17H2,2-6H3,(H,32,33,34)/t19-,20+,23-,25+,26+,29-,30+,31+/m1/s1

AuxInfo 1/1/N:10,26,27,28,29,30,11,1,3,2,15,13,16,14,4,17,31,6,19,20,5,9,21,12,18,22,7,8,23,25,24,34,32,33,35,36,37,38,39/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;d10;;s9;s13;;s15;;s9;s15;;s17;s20;s11s17s22;s14s16s18s20;s18s19s21;s6;s19;s20;s23;s25;s12;d7;d8s32;s7s8;d9;d12;s22;s12s21;s8s31;s1;s2;s3;s4;s10;s10;s11;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;s34;s37;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-6.8374,4.2348,0;-2.3886,8.6394,0;-2.6215,7.6669,0;-2.6758,3.2165,0;-7.7345,4.7864,0;-7.487,5.8099,0;-4.769,6.5434,0;-5.8175,6.6833,0;-3.7447,6.2688,0;-6.0357,4.9175,0;-4.3703,5.5694,0;-6.2367,6.8706,0;-3.9915,5.2368,0;-5.3338,7.4205,0;-4.2991,7.1689,0;-6.4372,5.891,0;-4.9873,4.7775,0;.3579,-3.4583,0;-3.1962,4.2717,0;-6.5297,7.8267,0;-4.3241,8.1686,0;-4.7263,3.0471,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-6.7604,3.2377,0;-1.9329,3.886,0;-4.4943,8.956,0;-3.627,3.5252,0;-2.2592,1.2604,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-1.9092,8.7816,0;-2.7514,8.9833,0;-2.2586,7.3229,0;-8.2056,4.954,0;-7.9505,4.3354,0;-7.4732,6.3097,0;-7.9826,5.8759,0;-4.2805,6.65,0;-4.7895,7.043,0;-5.6651,7.1595,0;-6.2594,6.9172,0;-3.3049,6.0308,0;-3.4011,6.6321,0;-5.7307,5.3137,0;-3.9472,5.8358,0;-6.7361,6.8468,0;-3.4916,5.2305,0;-5.6955,7.7657,0;.8147,-3.6615,0;-.099,-3.255,0;.1546,-3.9151,0;-3.5669,3.9363,0;-2.8254,4.6072,0;-2.8607,3.901,0;-6.0516,7.9732,0;-7.0077,7.6802,0;-6.6762,8.3048,0;-3.8243,8.1811,0;-4.824,8.1561,0;-4.3366,8.6684,0;-5.2207,2.9725,0;-4.2319,3.1216,0;-4.6517,2.5526,0;-2.9565,2.1343,0;-1.9785,2.3426,0;-1.2959,-.4041,0;-4.7543,9.3831,0;

Duplicates CHEMBL5186080_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186080_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186080_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186080_t0.sdf

Formula	C₃₁H₄₁N₃O₄S
MW	551.74
InChIKey	BKRDFGHPTLAHAY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.06
logP	5.7787
PSA	130.47
MR	154.504
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.43063
PM7_Total_Energy_ev	-6277.14651
PM7_Electronic_Energy_ev	-71799.64067
PM7_Dipole_Debye	5.68984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	475.51
PM7_COSMO_Volue_cubic_ang	688.9
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	3.0093957258658808
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-[[5-(m-tolyl)-4~{H}-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES	c1cc(cc(c1)C)c2nnc([nH]2)SCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc([nH]2)c2cccc(c2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)11-13-31(20(4)26(29)37)14-12-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-9-18(2)15-21/h7-10,15,19-20,23,25-26,37H,1,11-14,16-17H2,2-6H3,(H,32,33,34)/f/h32H
InChI_3D	1S/C31H41N3O4S/c1-7-29(5)16-23(30(6)19(3)11-13-31(20(4)26(29)37)14-12-22(35)25(30)31)38-24(36)17-39-28-32-27(33-34-28)21-10-8-9-18(2)15-21/h7-10,15,19-20,23,25-26,37H,1,11-14,16-17H2,2-6H3,(H,32,33,34)/t19-,20+,23-,25+,26+,29-,30+,31+/m1/s1
AuxInfo	1/1/N:10,26,27,28,29,30,11,1,3,2,15,13,16,14,4,17,31,6,19,20,5,9,21,12,18,22,7,8,23,25,24,34,32,33,35,36,37,38,39/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;d10;;s9;s13;;s15;;s9;s15;;s17;s20;s11s17s22;s14s16s18s20;s18s19s21;s6;s19;s20;s23;s25;s12;d7;d8s32;s7s8;d9;d12;s22;s12s21;s8s31;s1;s2;s3;s4;s10;s10;s11;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;s34;s37;/rC:2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-6.8374,4.2348,0;-2.3886,8.6394,0;-2.6215,7.6669,0;-2.6758,3.2165,0;-7.7345,4.7864,0;-7.487,5.8099,0;-4.769,6.5434,0;-5.8175,6.6833,0;-3.7447,6.2688,0;-6.0357,4.9175,0;-4.3703,5.5694,0;-6.2367,6.8706,0;-3.9915,5.2368,0;-5.3338,7.4205,0;-4.2991,7.1689,0;-6.4372,5.891,0;-4.9873,4.7775,0;.3579,-3.4583,0;-3.1962,4.2717,0;-6.5297,7.8267,0;-4.3241,8.1686,0;-4.7263,3.0471,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-6.7604,3.2377,0;-1.9329,3.886,0;-4.4943,8.956,0;-3.627,3.5252,0;-2.2592,1.2604,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-1.9092,8.7816,0;-2.7514,8.9833,0;-2.2586,7.3229,0;-8.2056,4.954,0;-7.9505,4.3354,0;-7.4732,6.3097,0;-7.9826,5.8759,0;-4.2805,6.65,0;-4.7895,7.043,0;-5.6651,7.1595,0;-6.2594,6.9172,0;-3.3049,6.0308,0;-3.4011,6.6321,0;-5.7307,5.3137,0;-3.9472,5.8358,0;-6.7361,6.8468,0;-3.4916,5.2305,0;-5.6955,7.7657,0;.8147,-3.6615,0;-.099,-3.255,0;.1546,-3.9151,0;-3.5669,3.9363,0;-2.8254,4.6072,0;-2.8607,3.901,0;-6.0516,7.9732,0;-7.0077,7.6802,0;-6.6762,8.3048,0;-3.8243,8.1811,0;-4.824,8.1561,0;-4.3366,8.6684,0;-5.2207,2.9725,0;-4.2319,3.1216,0;-4.6517,2.5526,0;-2.9565,2.1343,0;-1.9785,2.3426,0;-1.2959,-.4041,0;-4.7543,9.3831,0;
Duplicates	CHEMBL5186080_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186080_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186080_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186080_t0.sdf