CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107566 (8075)

Formula C₂₅H₃₉BrN₂O₈

MW 575.5

InChIKey ZKNXIXAZHYISHJ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.25

logP 1.9759

PSA 154.42

MR 135.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.60688

PM7_Total_Energy_ev -6555.0731

PM7_Electronic_Energy_ev -70498.56476

PM7_Dipole_Debye 5.40195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 468.82

PM7_COSMO_Volue_cubic_ang 633.44

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.762

PM7_Global_Hardness_ev 4.881

PM7_Global_Softness_ev 0.2048760499897562

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.22025

PM7_Electrophilicity_ev 2.3434838147920507

OPENEYE_Name [(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] ~{N}-[2-[(2-bromoacetyl)amino]ethyl]carbamate

SMILES C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)NCCNC(=O)CBr)O)C(CCC3O)(C)C)C)O)C)(C=C)C

Canonical_SMILES BrCC(=O)NCCNC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H]([C@@]2([C@@]2([C@]1(C)O[C@@](C)(C=C)CC2=O)O)C)O

InChI 1/C25H39BrN2O8/c1-7-22(4)12-15(30)25(34)23(5)14(29)8-9-21(2,3)18(23)17(32)19(24(25,6)36-22)35-20(33)28-11-10-27-16(31)13-26/h7,14,17-19,29,32,34H,1,8-13H2,2-6H3,(H,27,31)(H,28,33)/f/h27-28H

InChI_3D 1S/C25H39BrN2O8/c1-7-22(4)12-15(30)25(34)23(5)14(29)8-9-21(2,3)18(23)17(32)19(24(25,6)36-22)35-20(33)28-11-10-27-16(31)13-26/h7,14,17-19,29,32,34H,1,8-13H2,2-6H3,(H,27,31)(H,28,33)/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1

AuxInfo 1/1/N:2,20,21,18,19,22,3,7,8,24,25,6,23,10,1,4,11,9,12,5,16,14,15,17,13,36,26,27,32,28,29,33,30,34,35,31/E:(2,3)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;;s7;;s7;s9;s11;s1;s3s6;s9s10s13;s8s9;s12s13;s14;s15;s16;s16;s17;s4;;s24;s4s24;s5s25;d1;d4;d5;s14s17;s10;s11;s13;s5s12;s23;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;s33;s34;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-6.5149,6.7403,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-6.6846,7.7258,0;-5.4069,5.409,0;-5.2372,4.4235,0;-5.5766,6.3945,0;-5.0675,3.438,0;-3.0392,-1.722,0;-7.2835,6.1006,0;-3.3605,3.732,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-2.5266,.8762,0;-3.9594,2.1068,0;-6.8543,8.7113,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-7.1774,7.6409,0;-6.1919,7.8106,0;-5.8996,5.3242,0;-4.9141,5.4939,0;-5.7299,4.3387,0;-4.7444,4.5084,0;-5.1923,6.7144,0;-5.4518,3.1182,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;-2.7731,1.3112,0;

Duplicates CHEMBL107566

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107566.sdf

Formula	C₂₅H₃₉BrN₂O₈
MW	575.5
InChIKey	ZKNXIXAZHYISHJ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.25
logP	1.9759
PSA	154.42
MR	135.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.60688
PM7_Total_Energy_ev	-6555.0731
PM7_Electronic_Energy_ev	-70498.56476
PM7_Dipole_Debye	5.40195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	468.82
PM7_COSMO_Volue_cubic_ang	633.44
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.762
PM7_Global_Hardness_ev	4.881
PM7_Global_Softness_ev	0.2048760499897562
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.22025
PM7_Electrophilicity_ev	2.3434838147920507
OPENEYE_Name	[(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] ~{N}-[2-[(2-bromoacetyl)amino]ethyl]carbamate
SMILES	C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)NCCNC(=O)CBr)O)C(CCC3O)(C)C)C)O)C)(C=C)C
Canonical_SMILES	BrCC(=O)NCCNC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H]([C@@]2([C@@]2([C@]1(C)O[C@@](C)(C=C)CC2=O)O)C)O
InChI	1/C25H39BrN2O8/c1-7-22(4)12-15(30)25(34)23(5)14(29)8-9-21(2,3)18(23)17(32)19(24(25,6)36-22)35-20(33)28-11-10-27-16(31)13-26/h7,14,17-19,29,32,34H,1,8-13H2,2-6H3,(H,27,31)(H,28,33)/f/h27-28H
InChI_3D	1S/C25H39BrN2O8/c1-7-22(4)12-15(30)25(34)23(5)14(29)8-9-21(2,3)18(23)17(32)19(24(25,6)36-22)35-20(33)28-11-10-27-16(31)13-26/h7,14,17-19,29,32,34H,1,8-13H2,2-6H3,(H,27,31)(H,28,33)/t14-,17-,18-,19-,22-,23-,24+,25-/m0/s1
AuxInfo	1/1/N:2,20,21,18,19,22,3,7,8,24,25,6,23,10,1,4,11,9,12,5,16,14,15,17,13,36,26,27,32,28,29,33,30,34,35,31/E:(2,3)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;;s7;;s7;s9;s11;s1;s3s6;s9s10s13;s8s9;s12s13;s14;s15;s16;s16;s17;s4;;s24;s4s24;s5s25;d1;d4;d5;s14s17;s10;s11;s13;s5s12;s23;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;s33;s34;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-6.5149,6.7403,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-6.6846,7.7258,0;-5.4069,5.409,0;-5.2372,4.4235,0;-5.5766,6.3945,0;-5.0675,3.438,0;-3.0392,-1.722,0;-7.2835,6.1006,0;-3.3605,3.732,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-2.5266,.8762,0;-3.9594,2.1068,0;-6.8543,8.7113,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-7.1774,7.6409,0;-6.1919,7.8106,0;-5.8996,5.3242,0;-4.9141,5.4939,0;-5.7299,4.3387,0;-4.7444,4.5084,0;-5.1923,6.7144,0;-5.4518,3.1182,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;-2.7731,1.3112,0;
Duplicates	CHEMBL107566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107566.sdf