CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191069_t1 (2533348)

Formula C₄₀H₅₀N₄O₄

MW 650.86

InChIKey KBUQFRKXHCYEBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.23

logP 7.72996

PSA 125.84

MR 184.75

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.65775

PM7_Total_Energy_ev -7511.96364

PM7_Electronic_Energy_ev -95870.92898

PM7_Dipole_Debye 12.3857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 546.91

PM7_COSMO_Volue_cubic_ang 829.88

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.4328187364251947

OPENEYE_Name 6-(4,5-dicyanoimidazol-1-yl)hexyl (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 C(#N)c1c(n(cn1)CCCCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C#N

Canonical_SMILES N#Cc1ncn(c1C#N)CCCCCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C

InChI 1/C40H50N4O4/c1-26-27-11-12-32-38(4,28(27)21-31(45)34(26)46)16-18-40(6)33-22-37(3,14-13-36(33,2)15-17-39(32,40)5)35(47)48-20-10-8-7-9-19-44-25-43-29(23-41)30(44)24-42/h11-12,21,25,32-33H,7-10,13-20,22H2,1-6H3

InChI_3D 1S/C40H50N4O4/c1-26-27-11-12-32-38(4,28(27)21-31(45)34(26)46)16-18-40(6)33-22-37(3,14-13-36(33,2)15-17-39(32,40)5)35(47)48-20-10-8-7-9-19-44-25-43-29(23-41)30(44)24-42/h11-12,21,25,32-33H,7-10,13-20,22H2,1-6H3/t32-,33+,36+,37+,38-,39+,40-/m0/s1

AuxInfo 1/0/N:29,33,32,30,31,34,35,36,37,38,6,7,21,18,20,16,17,19,39,40,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,41,42,43,44,45,47,46,48/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;d6;;s6;d8s9;d9;s11;s7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;s36;s37;s38;t1;t2;d3s4;s3s5s39;d14;d15;d12;s15s40;s3;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;-6.3293,12.3813,0;-5.3234,12.5718,0;-6.3368,9.6786,0;-6.6668,11.4169,0;-5.9978,10.6413,0;-7.6739,11.2291,0;-8.0094,10.2632,0;-4.6576,11.7861,0;-7.3382,9.4889,0;-.3768,9.0413,0;-4.3431,10.0587,0;-3.3263,12.9208,0;-.036,11.7401,0;-3.3474,10.2377,0;-2.3297,13.1066,0;-.6864,12.5064,0;-1.3654,10.616,0;-2.0108,11.3799,0;-4.9966,10.8288,0;-3.663,11.9666,0;-.3795,10.7913,0;-1.6733,12.3268,0;-3.0026,11.1971,0;-8.326,11.9872,0;-5.6467,11.5886,0;-3.9974,11.0242,0;1.3445,10.4902,0;-1.0259,11.5647,0;-2.6694,12.14,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-7.6667,8.5444,0;-1.242,8.5399,0;-8.9914,10.0743,0;.49,8.5426,0;1.7888,1.1058,0;-6.6555,12.7603,0;-5.1565,13.0431,0;-6.011,9.2993,0;-4.4889,12.2568,0;-4.7749,9.8066,0;-4.1701,9.5895,0;-3.3312,13.4208,0;-3.8195,13.0028,0;.3977,11.4915,0;.2837,12.1245,0;-3.3456,9.7377,0;-2.8547,10.1528,0;-1.8977,13.3585,0;-2.504,13.5753,0;-.2548,12.7588,0;-.86,12.9753,0;-1.7977,10.3648,0;-1.1934,10.1465,0;-2.1792,10.9091,0;-7.947,12.3133,0;-8.7051,11.6611,0;-8.6521,12.3663,0;-5.2668,11.9137,0;-6.0266,11.2635,0;-5.9718,11.9685,0;-4.4686,11.1914,0;-3.5262,10.857,0;-4.1646,10.553,0;1.2584,9.9977,0;1.4305,10.9828,0;1.837,10.4042,0;-1.4069,11.241,0;-.6448,11.8884,0;-.7022,11.1836,0;-2.198,11.9734,0;-3.1409,12.3066,0;-2.5028,12.6114,0;-.0039,4.5418,0;.9961,4.5434,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;

Duplicates CHEMBL5191069_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191069_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191069_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191069_t1.sdf

Formula	C₄₀H₅₀N₄O₄
MW	650.86
InChIKey	KBUQFRKXHCYEBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.23
logP	7.72996
PSA	125.84
MR	184.75
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.65775
PM7_Total_Energy_ev	-7511.96364
PM7_Electronic_Energy_ev	-95870.92898
PM7_Dipole_Debye	12.3857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	546.91
PM7_COSMO_Volue_cubic_ang	829.88
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.4328187364251947
OPENEYE_Name	6-(4,5-dicyanoimidazol-1-yl)hexyl (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	C(#N)c1c(n(cn1)CCCCCCOC(=O)C2(CCC3(CCC4(C5C=CC6=C(C(=O)C(=O)C=C6C5(CCC4(C3C2)C)C)C)C)C)C)C#N
Canonical_SMILES	N#Cc1ncn(c1C#N)CCCCCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C=CC1=C(C(=O)C(=O)C=C31)C)C)C
InChI	1/C40H50N4O4/c1-26-27-11-12-32-38(4,28(27)21-31(45)34(26)46)16-18-40(6)33-22-37(3,14-13-36(33,2)15-17-39(32,40)5)35(47)48-20-10-8-7-9-19-44-25-43-29(23-41)30(44)24-42/h11-12,21,25,32-33H,7-10,13-20,22H2,1-6H3
InChI_3D	1S/C40H50N4O4/c1-26-27-11-12-32-38(4,28(27)21-31(45)34(26)46)16-18-40(6)33-22-37(3,14-13-36(33,2)15-17-39(32,40)5)35(47)48-20-10-8-7-9-19-44-25-43-29(23-41)30(44)24-42/h11-12,21,25,32-33H,7-10,13-20,22H2,1-6H3/t32-,33+,36+,37+,38-,39+,40-/m0/s1
AuxInfo	1/0/N:29,33,32,30,31,34,35,36,37,38,6,7,21,18,20,16,17,19,39,40,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,41,42,43,44,45,47,46,48/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;d6;;s6;d8s9;d9;s11;s7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;s36;s37;s38;t1;t2;d3s4;s3s5s39;d14;d15;d12;s15s40;s3;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;-6.3293,12.3813,0;-5.3234,12.5718,0;-6.3368,9.6786,0;-6.6668,11.4169,0;-5.9978,10.6413,0;-7.6739,11.2291,0;-8.0094,10.2632,0;-4.6576,11.7861,0;-7.3382,9.4889,0;-.3768,9.0413,0;-4.3431,10.0587,0;-3.3263,12.9208,0;-.036,11.7401,0;-3.3474,10.2377,0;-2.3297,13.1066,0;-.6864,12.5064,0;-1.3654,10.616,0;-2.0108,11.3799,0;-4.9966,10.8288,0;-3.663,11.9666,0;-.3795,10.7913,0;-1.6733,12.3268,0;-3.0026,11.1971,0;-8.326,11.9872,0;-5.6467,11.5886,0;-3.9974,11.0242,0;1.3445,10.4902,0;-1.0259,11.5647,0;-2.6694,12.14,0;.4961,4.5426,0;.4946,5.5426,0;.4976,3.5426,0;.4931,6.5426,0;.4992,2.5426,0;.4915,7.5426,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-7.6667,8.5444,0;-1.242,8.5399,0;-8.9914,10.0743,0;.49,8.5426,0;1.7888,1.1058,0;-6.6555,12.7603,0;-5.1565,13.0431,0;-6.011,9.2993,0;-4.4889,12.2568,0;-4.7749,9.8066,0;-4.1701,9.5895,0;-3.3312,13.4208,0;-3.8195,13.0028,0;.3977,11.4915,0;.2837,12.1245,0;-3.3456,9.7377,0;-2.8547,10.1528,0;-1.8977,13.3585,0;-2.504,13.5753,0;-.2548,12.7588,0;-.86,12.9753,0;-1.7977,10.3648,0;-1.1934,10.1465,0;-2.1792,10.9091,0;-7.947,12.3133,0;-8.7051,11.6611,0;-8.6521,12.3663,0;-5.2668,11.9137,0;-6.0266,11.2635,0;-5.9718,11.9685,0;-4.4686,11.1914,0;-3.5262,10.857,0;-4.1646,10.553,0;1.2584,9.9977,0;1.4305,10.9828,0;1.837,10.4042,0;-1.4069,11.241,0;-.6448,11.8884,0;-.7022,11.1836,0;-2.198,11.9734,0;-3.1409,12.3066,0;-2.5028,12.6114,0;-.0039,4.5418,0;.9961,4.5434,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0085,7.5418,0;.9915,7.5434,0;
Duplicates	CHEMBL5191069_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191069_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191069_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191069_t1.sdf