CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198836_t1 (2541778)

Formula C₃₆H₄₈N₂O₄

MW 572.79

InChIKey BLNVNQPNPSEKLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 7

Unbranched_Chain 5

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 7.17

logP 7.2064

PSA 78.26

MR 165.706

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.62327

PM7_Total_Energy_ev -6622.07305

PM7_Electronic_Energy_ev -77958.94643

PM7_Dipole_Debye 6.51893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 525.65

PM7_COSMO_Volue_cubic_ang 731.39

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 3.780175063938619

OPENEYE_Name 4-pyrazol-1-ylbutyl (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 c1cnn(c1)CCCCOC(=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)OCCCCn1cccn1)C)C

InChI 1/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,28-29H,7-8,12-17,19,21,23H2,1-6H3

InChI_3D 1S/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,28-29H,7-8,12-17,19,21,23H2,1-6H3/t28-,29+,32+,33+,34-,35+,36-/m0/s1

AuxInfo 1/0/N:27,31,30,28,29,32,33,34,1,4,5,19,16,18,14,15,17,2,35,3,36,6,20,9,7,8,12,11,21,10,13,25,24,22,23,26,37,38,39,41,40,42/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;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;s34;d2;s3s35s37;d12;d13;d10;s13s36;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;s36;s36;/rC:;-.3065,.9518,0;1.0015,0,0;12.9332,-.6498,0;12.034,-1.1391,0;12.1127,1.9254,0;12.9591,.3717,0;12.0848,.9051,0;13.8603,.8588,0;13.884,1.8811,0;11.1596,-.595,0;13.0079,2.4127,0;6.4746,-.0066,0;10.3311,.9531,0;10.2396,-2.083,0;6.7459,-1.9666,0;9.4381,.4777,0;9.3478,-2.5651,0;7.5997,-2.4968,0;7.6672,-.4894,0;8.5155,-1.0189,0;11.1891,.42,0;10.268,-1.0715,0;6.7823,-.9581,0;8.4842,-2.0237,0;9.4037,-.5412,0;14.7133,.3369,0;12.0407,-.1042,0;10.2978,-.072,0;5.049,-1.1995,0;7.6345,-1.4965,0;9.3753,-1.5408,0;3.9299,1.7979,0;4.8814,2.1056,0;2.9784,1.4902,0;5.1891,1.1541,0;.5008,1.5426,0;1.3133,.9518,0;13.0313,3.4124,0;7.1448,.7356,0;14.761,2.3616,0;5.4968,.2026,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;13.3598,-.9107,0;12.0194,-1.6389,0;11.6864,2.1866,0;11.1431,-1.0948,0;10.665,1.3253,0;10.0228,1.3467,0;10.3974,-2.5574,0;10.7343,-2.01,0;6.2568,-1.8627,0;6.5593,-2.4304,0;9.2833,.9531,0;8.9431,.4076,0;9.0138,-2.9371,0;9.6573,-2.9578,0;7.2661,-2.8693,0;7.9085,-2.89,0;8.0018,-.1179,0;7.3597,-.0951,0;8.5316,-.5192,0;14.4523,-.0896,0;14.9743,.7633,0;15.1398,.0759,0;11.7786,-.53,0;12.3028,.3216,0;12.4665,-.3663,0;9.798,-.0571,0;10.7975,-.0869,0;10.3126,.4278,0;4.9801,-.7043,0;5.118,-1.6947,0;4.5538,-1.2684,0;7.8981,-1.0716,0;7.3708,-1.9213,0;7.2096,-1.2328,0;8.8755,-1.5266,0;9.8751,-1.555,0;9.3611,-2.0406,0;4.0837,1.3222,0;3.7761,2.2737,0;5.3571,2.2595,0;4.7275,2.5814,0;3.1322,1.0145,0;2.8246,1.966,0;5.6648,1.308,0;4.7133,1.0003,0;

Duplicates CHEMBL5198836_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t1.sdf

Formula	C₃₆H₄₈N₂O₄
MW	572.79
InChIKey	BLNVNQPNPSEKLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	7
Unbranched_Chain	5
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	7.17
logP	7.2064
PSA	78.26
MR	165.706
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.62327
PM7_Total_Energy_ev	-6622.07305
PM7_Electronic_Energy_ev	-77958.94643
PM7_Dipole_Debye	6.51893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	525.65
PM7_COSMO_Volue_cubic_ang	731.39
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	3.780175063938619
OPENEYE_Name	4-pyrazol-1-ylbutyl (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	c1cnn(c1)CCCCOC(=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)OCCCCn1cccn1)C)C
InChI	1/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,28-29H,7-8,12-17,19,21,23H2,1-6H3
InChI_3D	1S/C36H48N2O4/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)42-21-8-7-19-38-20-9-18-37-38/h9-11,18,20,22,28-29H,7-8,12-17,19,21,23H2,1-6H3/t28-,29+,32+,33+,34-,35+,36-/m0/s1
AuxInfo	1/0/N:27,31,30,28,29,32,33,34,1,4,5,19,16,18,14,15,17,2,35,3,36,6,20,9,7,8,12,11,21,10,13,25,24,22,23,26,37,38,39,41,40,42/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;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;s34;d2;s3s35s37;d12;d13;d10;s13s36;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;s36;s36;/rC:;-.3065,.9518,0;1.0015,0,0;12.9332,-.6498,0;12.034,-1.1391,0;12.1127,1.9254,0;12.9591,.3717,0;12.0848,.9051,0;13.8603,.8588,0;13.884,1.8811,0;11.1596,-.595,0;13.0079,2.4127,0;6.4746,-.0066,0;10.3311,.9531,0;10.2396,-2.083,0;6.7459,-1.9666,0;9.4381,.4777,0;9.3478,-2.5651,0;7.5997,-2.4968,0;7.6672,-.4894,0;8.5155,-1.0189,0;11.1891,.42,0;10.268,-1.0715,0;6.7823,-.9581,0;8.4842,-2.0237,0;9.4037,-.5412,0;14.7133,.3369,0;12.0407,-.1042,0;10.2978,-.072,0;5.049,-1.1995,0;7.6345,-1.4965,0;9.3753,-1.5408,0;3.9299,1.7979,0;4.8814,2.1056,0;2.9784,1.4902,0;5.1891,1.1541,0;.5008,1.5426,0;1.3133,.9518,0;13.0313,3.4124,0;7.1448,.7356,0;14.761,2.3616,0;5.4968,.2026,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;13.3598,-.9107,0;12.0194,-1.6389,0;11.6864,2.1866,0;11.1431,-1.0948,0;10.665,1.3253,0;10.0228,1.3467,0;10.3974,-2.5574,0;10.7343,-2.01,0;6.2568,-1.8627,0;6.5593,-2.4304,0;9.2833,.9531,0;8.9431,.4076,0;9.0138,-2.9371,0;9.6573,-2.9578,0;7.2661,-2.8693,0;7.9085,-2.89,0;8.0018,-.1179,0;7.3597,-.0951,0;8.5316,-.5192,0;14.4523,-.0896,0;14.9743,.7633,0;15.1398,.0759,0;11.7786,-.53,0;12.3028,.3216,0;12.4665,-.3663,0;9.798,-.0571,0;10.7975,-.0869,0;10.3126,.4278,0;4.9801,-.7043,0;5.118,-1.6947,0;4.5538,-1.2684,0;7.8981,-1.0716,0;7.3708,-1.9213,0;7.2096,-1.2328,0;8.8755,-1.5266,0;9.8751,-1.555,0;9.3611,-2.0406,0;4.0837,1.3222,0;3.7761,2.2737,0;5.3571,2.2595,0;4.7275,2.5814,0;3.1322,1.0145,0;2.8246,1.966,0;5.6648,1.308,0;4.7133,1.0003,0;
Duplicates	CHEMBL5198836_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198836_t1.sdf