CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188787 (2530783)

Formula C₃₀H₃₉BrN₂O₆

MW 603.55

InChIKey KQAKOWRKZQVVIQ-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.21

logP 5.5768

PSA 121.8

MR 151.334

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.67415

PM7_Total_Energy_ev -6578.389

PM7_Electronic_Energy_ev -71988.49869

PM7_Dipole_Debye 5.8239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 504.75

PM7_COSMO_Volue_cubic_ang 686.15

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 8.87

PM7_Global_Hardness_ev 4.435

PM7_Global_Softness_ev 0.2254791431792559

PM7_Chemical_Potential_ev -5.498

PM7_Electronigativity_ev 5.498

PM7_Back_Donation_Energy_ev -1.10875

PM7_Electrophilicity_ev 3.4078922209695603

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-bromobenzoyl)carbamoylamino]acetate

SMILES c1cc(ccc1C(=O)NC(=O)NCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)Br

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NC(=O)c2ccc(cc2)Br)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C30H39BrN2O6/c1-6-28(4)15-22(39-23(35)16-32-27(38)33-26(37)19-7-9-20(31)10-8-19)29(5)17(2)11-13-30(18(3)25(28)36)14-12-21(34)24(29)30/h6-10,17-18,22,24-25,36H,1,11-16H2,2-5H3,(H2,32,33,37,38)/f/h32-33H

InChI_3D 1S/C30H39BrN2O6/c1-6-28(4)15-22(39-23(35)16-32-27(38)33-26(37)19-7-9-20(31)10-8-19)29(5)17(2)11-13-30(18(3)25(28)36)14-12-21(34)24(29)30/h6-10,17-18,22,24-25,36H,1,11-16H2,2-5H3,(H2,32,33,37,38)/t17-,18+,22-,24+,25+,28-,29+,30+/m1/s1

AuxInfo 1/1/N:8,26,27,28,29,9,1,2,3,4,15,13,16,14,17,30,19,20,5,6,7,21,11,18,22,10,12,23,25,24,39,32,31,33,35,37,34,36,38/E:(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s5;;;s7;s13;;s15;;s7;s15;;s17;s20;s9s17s22;s14s16s18s20;s18s19s21;s19;s20;s23;s25;s11;s10s12;s12s30;d7;d10;d11;d12;s22;s11s21;s6;s1;s2;s3;s4;s8;s8;s9;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;s31;s32;s37;/rC:3.668,-9.5905,0;4.996,-8.474,0;4.3148,-10.3599,0;5.6429,-9.2434,0;4.0119,-8.6514,0;5.3056,-10.1903,0;3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;3.3684,-7.886,0;2.1201,-3.7096,0;3.066,-6.1805,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;3.7095,-6.946,0;3.4071,-5.2405,0;4.6138,-.4745,0;2.3837,-8.0606,0;1.1355,-3.8842,0;2.0813,-6.3551,0;-1.2898,1.2523,0;2.4612,-2.7696,0;5.9491,-10.9557,0;3.1755,-9.677,0;5.1659,-8.0037,0;4.1429,-10.8294,0;6.1349,-9.1547,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;2.3809,-4.7968,0;3.1463,-4.1533,0;4.2018,-6.8587,0;3.8994,-5.1532,0;-1.4669,1.7199,0;

Duplicates CHEMBL5188787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188787.sdf

Formula	C₃₀H₃₉BrN₂O₆
MW	603.55
InChIKey	KQAKOWRKZQVVIQ-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.21
logP	5.5768
PSA	121.8
MR	151.334
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.67415
PM7_Total_Energy_ev	-6578.389
PM7_Electronic_Energy_ev	-71988.49869
PM7_Dipole_Debye	5.8239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	504.75
PM7_COSMO_Volue_cubic_ang	686.15
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	8.87
PM7_Global_Hardness_ev	4.435
PM7_Global_Softness_ev	0.2254791431792559
PM7_Chemical_Potential_ev	-5.498
PM7_Electronigativity_ev	5.498
PM7_Back_Donation_Energy_ev	-1.10875
PM7_Electrophilicity_ev	3.4078922209695603
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-bromobenzoyl)carbamoylamino]acetate
SMILES	c1cc(ccc1C(=O)NC(=O)NCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)Br
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NC(=O)c2ccc(cc2)Br)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C30H39BrN2O6/c1-6-28(4)15-22(39-23(35)16-32-27(38)33-26(37)19-7-9-20(31)10-8-19)29(5)17(2)11-13-30(18(3)25(28)36)14-12-21(34)24(29)30/h6-10,17-18,22,24-25,36H,1,11-16H2,2-5H3,(H2,32,33,37,38)/f/h32-33H
InChI_3D	1S/C30H39BrN2O6/c1-6-28(4)15-22(39-23(35)16-32-27(38)33-26(37)19-7-9-20(31)10-8-19)29(5)17(2)11-13-30(18(3)25(28)36)14-12-21(34)24(29)30/h6-10,17-18,22,24-25,36H,1,11-16H2,2-5H3,(H2,32,33,37,38)/t17-,18+,22-,24+,25+,28-,29+,30+/m1/s1
AuxInfo	1/1/N:8,26,27,28,29,9,1,2,3,4,15,13,16,14,17,30,19,20,5,6,7,21,11,18,22,10,12,23,25,24,39,32,31,33,35,37,34,36,38/E:(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s5;;;s7;s13;;s15;;s7;s15;;s17;s20;s9s17s22;s14s16s18s20;s18s19s21;s19;s20;s23;s25;s11;s10s12;s12s30;d7;d10;d11;d12;s22;s11s21;s6;s1;s2;s3;s4;s8;s8;s9;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;s31;s32;s37;/rC:3.668,-9.5905,0;4.996,-8.474,0;4.3148,-10.3599,0;5.6429,-9.2434,0;4.0119,-8.6514,0;5.3056,-10.1903,0;3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;3.3684,-7.886,0;2.1201,-3.7096,0;3.066,-6.1805,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;3.7095,-6.946,0;3.4071,-5.2405,0;4.6138,-.4745,0;2.3837,-8.0606,0;1.1355,-3.8842,0;2.0813,-6.3551,0;-1.2898,1.2523,0;2.4612,-2.7696,0;5.9491,-10.9557,0;3.1755,-9.677,0;5.1659,-8.0037,0;4.1429,-10.8294,0;6.1349,-9.1547,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;2.3809,-4.7968,0;3.1463,-4.1533,0;4.2018,-6.8587,0;3.8994,-5.1532,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5188787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188787.sdf