CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198584_t1 (2541513)

Formula C₃₅H₄₆N₂O₄

MW 558.76

InChIKey CUTDFALDIOXUPQ-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 6

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.33

logP 6.8163

PSA 78.26

MR 160.899

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.52338

PM7_Total_Energy_ev -6472.57224

PM7_Electronic_Energy_ev -74527.28819

PM7_Dipole_Debye 11.37506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 512.84

PM7_COSMO_Volue_cubic_ang 705.56

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.8844974161031005

OPENEYE_Name 3-imidazol-1-ylpropyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carboxylate

SMILES c1cn(cn1)CCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C

Canonical_SMILES O=C1C=C2C(=C(C1=O)C)C=C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)OCCCn1ccnc1)C)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/h8-9,16,18,20,22,27-28H,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/h8-9,16,18,20,22,27-28H,7,10-15,17,19,21H2,1-6H3/t27-,28+,31+,32+,33-,34+,35-/m0/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;;;d4;;s4;d6s7;d7;s9;s5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s1d3;s2s3s34;d12;d13;d10;s13s35;s1;s2;s3;s4;s5;s6;s11;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;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.589,8.6318,0;5.7795,7.6259,0;2.8863,8.6393,0;4.6245,8.9693,0;3.849,8.3003,0;4.4368,9.9763,0;3.4708,10.3119,0;4.9938,6.9601,0;2.6966,9.6407,0;2.999,2.6804,0;3.2663,6.6455,0;6.1285,5.6287,0;4.9478,2.3385,0;3.4454,5.6499,0;6.3143,4.6321,0;5.7141,2.9889,0;3.8237,3.6678,0;4.5876,4.3133,0;4.0365,7.299,0;5.1743,5.9654,0;3.999,2.6819,0;5.5345,3.9757,0;4.4048,5.3051,0;5.1949,10.6285,0;4.7963,7.9492,0;4.2319,6.2999,0;3.6979,.958,0;4.7724,3.3283,0;5.3477,4.9719,0;.4976,3.5426,0;.4992,2.5426,0;1.4976,3.5441,0;1.0014,0,0;.5007,1.5426,0;1.7521,9.9691,0;2.5003,1.8136,0;3.282,11.2939,0;2.4976,3.5457,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.968,8.958,0;6.2508,7.4589,0;2.507,8.3134,0;5.4644,6.7914,0;3.0143,7.0773,0;2.7972,6.4726,0;6.6285,5.6336,0;6.2105,6.122,0;4.6992,1.9047,0;5.3322,2.0188,0;2.9454,5.648,0;3.3605,5.1571,0;6.5662,4.2002,0;6.783,4.8065,0;5.9665,2.5573,0;6.183,3.1625,0;3.5725,4.1001,0;3.3542,3.4958,0;4.1168,4.4817,0;5.521,10.2494,0;4.8688,11.0075,0;5.5739,10.9546,0;5.1214,7.5693,0;4.4712,8.3291,0;5.1762,8.2743,0;4.3991,6.7711,0;4.0647,5.8287,0;3.7607,6.4671,0;3.2054,1.044,0;4.1905,.872,0;3.6119,.4655,0;4.4487,3.7094,0;5.0961,2.9472,0;4.3913,3.0046,0;5.1811,4.5005,0;5.5143,5.4433,0;5.8191,4.8053,0;.4969,4.0426,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;1.4984,3.0441,0;1.4969,4.0441,0;

Duplicates CHEMBL5198584_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t1.sdf

Formula	C₃₅H₄₆N₂O₄
MW	558.76
InChIKey	CUTDFALDIOXUPQ-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	6
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.33
logP	6.8163
PSA	78.26
MR	160.899
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.52338
PM7_Total_Energy_ev	-6472.57224
PM7_Electronic_Energy_ev	-74527.28819
PM7_Dipole_Debye	11.37506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	512.84
PM7_COSMO_Volue_cubic_ang	705.56
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.8844974161031005
OPENEYE_Name	3-imidazol-1-ylpropyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10,11-dioxo-3,4,5,6,6~{b},13,14,14~{b}-octahydro-1~{H}-picene-2-carboxylate
SMILES	c1cn(cn1)CCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C
Canonical_SMILES	O=C1C=C2C(=C(C1=O)C)C=C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)OCCCn1ccnc1)C)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/h8-9,16,18,20,22,27-28H,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/h8-9,16,18,20,22,27-28H,7,10-15,17,19,21H2,1-6H3/t27-,28+,31+,32+,33-,34+,35-/m0/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;;;d4;;s4;d6s7;d7;s9;s5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s1d3;s2s3s34;d12;d13;d10;s13s35;s1;s2;s3;s4;s5;s6;s11;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;/rC:;-.3065,.9519,0;1.3131,.9519,0;5.589,8.6318,0;5.7795,7.6259,0;2.8863,8.6393,0;4.6245,8.9693,0;3.849,8.3003,0;4.4368,9.9763,0;3.4708,10.3119,0;4.9938,6.9601,0;2.6966,9.6407,0;2.999,2.6804,0;3.2663,6.6455,0;6.1285,5.6287,0;4.9478,2.3385,0;3.4454,5.6499,0;6.3143,4.6321,0;5.7141,2.9889,0;3.8237,3.6678,0;4.5876,4.3133,0;4.0365,7.299,0;5.1743,5.9654,0;3.999,2.6819,0;5.5345,3.9757,0;4.4048,5.3051,0;5.1949,10.6285,0;4.7963,7.9492,0;4.2319,6.2999,0;3.6979,.958,0;4.7724,3.3283,0;5.3477,4.9719,0;.4976,3.5426,0;.4992,2.5426,0;1.4976,3.5441,0;1.0014,0,0;.5007,1.5426,0;1.7521,9.9691,0;2.5003,1.8136,0;3.282,11.2939,0;2.4976,3.5457,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;5.968,8.958,0;6.2508,7.4589,0;2.507,8.3134,0;5.4644,6.7914,0;3.0143,7.0773,0;2.7972,6.4726,0;6.6285,5.6336,0;6.2105,6.122,0;4.6992,1.9047,0;5.3322,2.0188,0;2.9454,5.648,0;3.3605,5.1571,0;6.5662,4.2002,0;6.783,4.8065,0;5.9665,2.5573,0;6.183,3.1625,0;3.5725,4.1001,0;3.3542,3.4958,0;4.1168,4.4817,0;5.521,10.2494,0;4.8688,11.0075,0;5.5739,10.9546,0;5.1214,7.5693,0;4.4712,8.3291,0;5.1762,8.2743,0;4.3991,6.7711,0;4.0647,5.8287,0;3.7607,6.4671,0;3.2054,1.044,0;4.1905,.872,0;3.6119,.4655,0;4.4487,3.7094,0;5.0961,2.9472,0;4.3913,3.0046,0;5.1811,4.5005,0;5.5143,5.4433,0;5.8191,4.8053,0;.4969,4.0426,0;-.0024,3.5418,0;.9992,2.5434,0;-.0008,2.5418,0;1.4984,3.0441,0;1.4969,4.0441,0;
Duplicates	CHEMBL5198584_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198584_t1.sdf