CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198584_t0 (2541512)

Formula C₃₅H₄₆N₂O₄

MW 558.76

InChIKey QVJQVSPQAXFCNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.17

logP 7.4431

PSA 81.42

MR 161.797

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.26271

PM7_Total_Energy_ev -6472.92519

PM7_Electronic_Energy_ev -74405.22377

PM7_Dipole_Debye 10.74778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 517.43

PM7_COSMO_Volue_cubic_ang 708.35

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 3.3752539835164836

OPENEYE_Name 3-imidazol-1-ylpropyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate

SMILES c1cn(cn1)CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C

Canonical_SMILES O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCn2ccnc2)C)C)C(=C1O)C

InChI 1/C35H46N2O4/c1-23-24-8-9-27-33(4,25(24)20-26(38)29(23)39)13-15-35(6)28-21-32(3,11-10-31(28,2)12-14-34(27,35)5)30(40)41-19-7-17-37-18-16-36-22-37/h8-9,16,18,20,22,28,39H,7,10-15,17,19,21H2,1-6H3

InChI_3D 1S/C35H46N2O4/c1-23-24-8-9-27-33(4,25(24)20-26(38)29(23)39)13-15-35(6)28-21-32(3,11-10-31(28,2)12-14-34(27,35)5)30(40)41-19-7-17-37-18-16-36-22-37/h8-9,16,18,20,22,28,39H,7,10-15,17,19,21H2,1-6H3/t28-,31-,32-,33+,34-,35+/m1/s1

AuxInfo 1/0/N:27,31,30,28,29,32,33,4,5,19,16,18,14,15,17,1,34,2,35,6,20,3,9,7,8,12,11,21,10,13,25,24,22,23,26,36,37,38,40,39,41/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s1d3;s2s3s34;d12;d13;s10;s13s35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s40;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.5701,9.3995,0;4.5636,9.5869,0;5.5858,6.6968,0;5.9105,8.4361,0;5.2439,7.6585,0;6.9182,8.2514,0;7.2566,7.2865,0;3.9002,8.7991,0;6.5878,6.5102,0;-.3722,6.0413,0;3.5909,7.0708,0;2.5654,9.9298,0;-.7212,8.7391,0;2.5947,7.2468,0;1.5682,10.1126,0;-.0732,9.5073,0;.6115,7.619,0;1.2547,8.3849,0;4.2421,7.8429,0;2.905,8.9767,0;-.3749,7.7913,0;.9142,9.3308,0;2.247,8.2052,0;7.568,9.0115,0;3.258,8.0206,0;4.0358,10.3123,0;-2.0979,7.485,0;.2692,8.5667,0;1.911,9.147,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;6.9192,5.5667,0;-1.2375,5.5399,0;8.2392,7.1007,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.8951,9.7795,0;4.3952,10.0577,0;5.2612,6.3166,0;4.0235,6.82,0;3.4194,6.6011,0;2.5688,10.4298,0;3.0584,10.0133,0;-1.1542,8.4891,0;-1.0421,9.1225,0;2.5944,6.7468,0;2.1023,7.1604,0;1.1355,10.3631,0;1.7411,10.5817,0;-.5056,9.7584,0;.099,9.9767,0;1.0446,7.3692,0;.441,7.149,0;1.4245,7.9146,0;7.1879,9.3364,0;7.948,8.6866,0;7.8929,9.3915,0;3.1692,7.5285,0;3.3468,8.5126,0;2.766,8.1094,0;3.6542,10.6354,0;4.4174,9.9893,0;4.3588,10.6939,0;-2.0104,6.9927,0;-2.1854,7.9773,0;-2.5902,7.3975,0;.6512,8.2441,0;-.1129,8.8892,0;-.0534,8.1846,0;1.44,8.979,0;2.3819,9.315,0;1.7429,9.6179,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;8.5653,7.4797,0;

Duplicates CHEMBL5198584_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t0.sdf

Formula	C₃₅H₄₆N₂O₄
MW	558.76
InChIKey	QVJQVSPQAXFCNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.17
logP	7.4431
PSA	81.42
MR	161.797
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.26271
PM7_Total_Energy_ev	-6472.92519
PM7_Electronic_Energy_ev	-74405.22377
PM7_Dipole_Debye	10.74778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	517.43
PM7_COSMO_Volue_cubic_ang	708.35
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	3.3752539835164836
OPENEYE_Name	3-imidazol-1-ylpropyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate
SMILES	c1cn(cn1)CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C
Canonical_SMILES	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCn2ccnc2)C)C)C(=C1O)C
InChI	1/C35H46N2O4/c1-23-24-8-9-27-33(4,25(24)20-26(38)29(23)39)13-15-35(6)28-21-32(3,11-10-31(28,2)12-14-34(27,35)5)30(40)41-19-7-17-37-18-16-36-22-37/h8-9,16,18,20,22,28,39H,7,10-15,17,19,21H2,1-6H3
InChI_3D	1S/C35H46N2O4/c1-23-24-8-9-27-33(4,25(24)20-26(38)29(23)39)13-15-35(6)28-21-32(3,11-10-31(28,2)12-14-34(27,35)5)30(40)41-19-7-17-37-18-16-36-22-37/h8-9,16,18,20,22,28,39H,7,10-15,17,19,21H2,1-6H3/t28-,31-,32-,33+,34-,35+/m1/s1
AuxInfo	1/0/N:27,31,30,28,29,32,33,4,5,19,16,18,14,15,17,1,34,2,35,6,20,3,9,7,8,12,11,21,10,13,25,24,22,23,26,36,37,38,40,39,41/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s1d3;s2s3s34;d12;d13;s10;s13s35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s40;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.5701,9.3995,0;4.5636,9.5869,0;5.5858,6.6968,0;5.9105,8.4361,0;5.2439,7.6585,0;6.9182,8.2514,0;7.2566,7.2865,0;3.9002,8.7991,0;6.5878,6.5102,0;-.3722,6.0413,0;3.5909,7.0708,0;2.5654,9.9298,0;-.7212,8.7391,0;2.5947,7.2468,0;1.5682,10.1126,0;-.0732,9.5073,0;.6115,7.619,0;1.2547,8.3849,0;4.2421,7.8429,0;2.905,8.9767,0;-.3749,7.7913,0;.9142,9.3308,0;2.247,8.2052,0;7.568,9.0115,0;3.258,8.0206,0;4.0358,10.3123,0;-2.0979,7.485,0;.2692,8.5667,0;1.911,9.147,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;6.9192,5.5667,0;-1.2375,5.5399,0;8.2392,7.1007,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.8951,9.7795,0;4.3952,10.0577,0;5.2612,6.3166,0;4.0235,6.82,0;3.4194,6.6011,0;2.5688,10.4298,0;3.0584,10.0133,0;-1.1542,8.4891,0;-1.0421,9.1225,0;2.5944,6.7468,0;2.1023,7.1604,0;1.1355,10.3631,0;1.7411,10.5817,0;-.5056,9.7584,0;.099,9.9767,0;1.0446,7.3692,0;.441,7.149,0;1.4245,7.9146,0;7.1879,9.3364,0;7.948,8.6866,0;7.8929,9.3915,0;3.1692,7.5285,0;3.3468,8.5126,0;2.766,8.1094,0;3.6542,10.6354,0;4.4174,9.9893,0;4.3588,10.6939,0;-2.0104,6.9927,0;-2.1854,7.9773,0;-2.5902,7.3975,0;.6512,8.2441,0;-.1129,8.8892,0;-.0534,8.1846,0;1.44,8.979,0;2.3819,9.315,0;1.7429,9.6179,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;8.5653,7.4797,0;
Duplicates	CHEMBL5198584_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t0.sdf