CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189650_s0_p0_t0 (2531746)

Formula C₃₈H₄₇N₃O₈

MW 673.8

InChIKey CNYZJWZRBDORPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.99

logP 6.4951

PSA 157.04

MR 194.337

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.90515

PM7_Total_Energy_ev -8220.37557

PM7_Electronic_Energy_ev -102281.52909

PM7_Dipole_Debye 5.02413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 546.01

PM7_COSMO_Volue_cubic_ang 846.43

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 3.78725617727338

OPENEYE_Name [(1~{R})-1-[(2~{R})-5,8-dihydroxy-1,4-dioxo-tetralin-2-yl]-4-methyl-pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{S},13~{R})-7-[(4-nitrophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate

SMILES c1cc(ccc1CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5C(=O)c6c(c(ccc6O)O)C(=O)C5)CC=C(C)C)CCC4)[N+](=O)[O-]

Canonical_SMILES O=C(O[C@@H]([C@H]1CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1N(C[C@H]2[C@@H]3[C@H]1CCCN3CCC2)Cc1ccc(cc1)[N](=O)O

InChI 1/C38H47N3O8/c1-23(2)10-17-33(28-20-32(44)35-30(42)15-16-31(43)36(35)38(28)46)49-34(45)9-3-8-29-27-7-5-19-39-18-4-6-25(37(27)39)22-40(29)21-24-11-13-26(14-12-24)41(47)48/h10-16,25,27-29,33,37,42-43H,3-9,17-22H2,1-2H3

InChI_3D 1S/C38H48N3O8/c1-23(2)10-17-33(28-20-32(44)35-30(42)15-16-31(43)36(35)38(28)46)49-34(45)9-3-8-29-27-7-5-19-39-18-4-6-25(37(27)39)22-40(29)21-24-11-13-26(14-12-24)41(47)48/h10-16,25,27-29,33,37,42-43H,3-9,17-22H2,1-2H3,(H,47,48)/t25-,27-,28+,29-,33+,37+/m0/s1

AuxInfo 1/0/N:31,32,37,19,20,21,22,36,35,15,1,2,3,4,5,6,34,23,24,18,33,25,16,9,27,10,28,26,30,11,12,13,38,17,7,8,29,14,39,40,41,47,48,43,45,44,42,46,49/E:(1,2)(11,12)(13,14)(47,48)/CRV:41.5/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s7;s8;;d15;;s13;;;s19;s20;s19;s20;;s14s18;s21s25;s22;s27s28;s28;s16;s16;s9;s15;s17;s30;s35s36;s26s34;s23s24s29;s25s30s33;s10;s41;d13;d14;d17;d41;s11;s12;s17s38;s1;s2;s3;s4;s5;s6;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s47;s48;/rC:.9345,7.0262,0;2.6693,7.0069,0;.9456,8.0313,0;2.6805,8.0121,0;10.4289,7.851,0;10.4179,6.8454,0;8.6919,7.87,0;8.6822,6.8643,0;1.7964,6.5191,0;1.8187,8.5294,0;9.5665,8.3583,0;9.5445,6.3471,0;7.8307,8.3783,0;7.8114,6.3671,0;5.6234,3.3716,0;6.2577,2.5985,0;4.6191,4.9614,0;6.9543,7.8868,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;6.9446,6.8811,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;5.9053,1.6627,0;7.2443,2.7614,0;1.777,4.7692,0;5.9757,4.3075,0;3.6832,5.3137,0;2.9785,3.442,0;3.3309,4.3778,0;6.328,5.2434,0;1.7371,0,0;1.7576,3.0193,0;1.8297,9.5293,0;.9693,10.0389,0;7.8418,9.3783,0;7.8031,5.3672,0;4.7819,3.9747,0;2.7013,10.0197,0;9.5778,9.3582,0;9.5336,5.3472,0;5.3922,5.5957,0;.4991,6.7804,0;3.0992,6.7515,0;.5146,8.2848,0;3.117,8.256,0;10.8643,8.0969,0;10.8489,6.5919,0;5.13,3.2902,0;6.461,7.8052,0;6.7887,8.3586,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;6.4531,6.973,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;3.1175,2.4134,0;5.4374,1.8388,0;6.3733,1.4865,0;5.7292,1.1947,0;7.3257,2.268,0;7.1629,3.2547,0;7.7377,2.8428,0;1.277,4.7747,0;2.277,4.7637,0;6.4436,4.1313,0;5.5078,4.4837,0;3.2153,5.4899,0;3.8594,5.7817,0;3.4465,3.2658,0;2.5106,3.6181,0;2.8629,4.554,0;3.7988,4.2017,0;6.796,5.0672,0;9.1476,9.6131,0;9.0979,5.1019,0;

Duplicates CHEMBL5189650_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189650_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189650_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189650_s0_p0_t0.sdf

Formula	C₃₈H₄₇N₃O₈
MW	673.8
InChIKey	CNYZJWZRBDORPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.99
logP	6.4951
PSA	157.04
MR	194.337
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.90515
PM7_Total_Energy_ev	-8220.37557
PM7_Electronic_Energy_ev	-102281.52909
PM7_Dipole_Debye	5.02413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	546.01
PM7_COSMO_Volue_cubic_ang	846.43
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	3.78725617727338
OPENEYE_Name	[(1~{R})-1-[(2~{R})-5,8-dihydroxy-1,4-dioxo-tetralin-2-yl]-4-methyl-pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{S},13~{R})-7-[(4-nitrophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate
SMILES	c1cc(ccc1CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5C(=O)c6c(c(ccc6O)O)C(=O)C5)CC=C(C)C)CCC4)[N+](=O)[O-]
Canonical_SMILES	O=C(O[C@@H]([C@H]1CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1N(C[C@H]2[C@@H]3[C@H]1CCCN3CCC2)Cc1ccc(cc1)[N](=O)O
InChI	1/C38H47N3O8/c1-23(2)10-17-33(28-20-32(44)35-30(42)15-16-31(43)36(35)38(28)46)49-34(45)9-3-8-29-27-7-5-19-39-18-4-6-25(37(27)39)22-40(29)21-24-11-13-26(14-12-24)41(47)48/h10-16,25,27-29,33,37,42-43H,3-9,17-22H2,1-2H3
InChI_3D	1S/C38H48N3O8/c1-23(2)10-17-33(28-20-32(44)35-30(42)15-16-31(43)36(35)38(28)46)49-34(45)9-3-8-29-27-7-5-19-39-18-4-6-25(37(27)39)22-40(29)21-24-11-13-26(14-12-24)41(47)48/h10-16,25,27-29,33,37,42-43H,3-9,17-22H2,1-2H3,(H,47,48)/t25-,27-,28+,29-,33+,37+/m0/s1
AuxInfo	1/0/N:31,32,37,19,20,21,22,36,35,15,1,2,3,4,5,6,34,23,24,18,33,25,16,9,27,10,28,26,30,11,12,13,38,17,7,8,29,14,39,40,41,47,48,43,45,44,42,46,49/E:(1,2)(11,12)(13,14)(47,48)/CRV:41.5/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s7;s8;;d15;;s13;;;s19;s20;s19;s20;;s14s18;s21s25;s22;s27s28;s28;s16;s16;s9;s15;s17;s30;s35s36;s26s34;s23s24s29;s25s30s33;s10;s41;d13;d14;d17;d41;s11;s12;s17s38;s1;s2;s3;s4;s5;s6;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s47;s48;/rC:.9345,7.0262,0;2.6693,7.0069,0;.9456,8.0313,0;2.6805,8.0121,0;10.4289,7.851,0;10.4179,6.8454,0;8.6919,7.87,0;8.6822,6.8643,0;1.7964,6.5191,0;1.8187,8.5294,0;9.5665,8.3583,0;9.5445,6.3471,0;7.8307,8.3783,0;7.8114,6.3671,0;5.6234,3.3716,0;6.2577,2.5985,0;4.6191,4.9614,0;6.9543,7.8868,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;6.9446,6.8811,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;5.9053,1.6627,0;7.2443,2.7614,0;1.777,4.7692,0;5.9757,4.3075,0;3.6832,5.3137,0;2.9785,3.442,0;3.3309,4.3778,0;6.328,5.2434,0;1.7371,0,0;1.7576,3.0193,0;1.8297,9.5293,0;.9693,10.0389,0;7.8418,9.3783,0;7.8031,5.3672,0;4.7819,3.9747,0;2.7013,10.0197,0;9.5778,9.3582,0;9.5336,5.3472,0;5.3922,5.5957,0;.4991,6.7804,0;3.0992,6.7515,0;.5146,8.2848,0;3.117,8.256,0;10.8643,8.0969,0;10.8489,6.5919,0;5.13,3.2902,0;6.461,7.8052,0;6.7887,8.3586,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;6.4531,6.973,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;3.1175,2.4134,0;5.4374,1.8388,0;6.3733,1.4865,0;5.7292,1.1947,0;7.3257,2.268,0;7.1629,3.2547,0;7.7377,2.8428,0;1.277,4.7747,0;2.277,4.7637,0;6.4436,4.1313,0;5.5078,4.4837,0;3.2153,5.4899,0;3.8594,5.7817,0;3.4465,3.2658,0;2.5106,3.6181,0;2.8629,4.554,0;3.7988,4.2017,0;6.796,5.0672,0;9.1476,9.6131,0;9.0979,5.1019,0;
Duplicates	CHEMBL5189650_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189650_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189650_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189650_s0_p0_t0.sdf