CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196493_t1 (2539288)

Formula C₃₉H₄₈N₄O₄

MW 636.83

InChIKey UIFCVSBMIJSTLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 8

Unbranched_Chain 6

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 6.73

logP 7.33986

PSA 125.84

MR 179.943

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.74304

PM7_Total_Energy_ev -7362.15595

PM7_Electronic_Energy_ev -91026.60481

PM7_Dipole_Debye 11.317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 556.51

PM7_COSMO_Volue_cubic_ang 813.65

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.609658024612229

OPENEYE_Name 5-(4,5-dicyanoimidazol-1-yl)pentyl (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)CCCCCOC(=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)CCCCCOC(=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/C39H48N4O4/c1-25-26-10-11-31-37(4,27(26)20-30(44)33(25)45)15-17-39(6)32-21-36(3,13-12-35(32,2)14-16-38(31,39)5)34(46)47-19-9-7-8-18-43-24-42-28(22-40)29(43)23-41/h10-11,20,24,31-32H,7-9,12-19,21H2,1-6H3

InChI_3D 1S/C39H48N4O4/c1-25-26-10-11-31-37(4,27(26)20-30(44)33(25)45)15-17-39(6)32-21-36(3,13-12-35(32,2)14-16-38(31,39)5)34(46)47-19-9-7-8-18-43-24-42-28(22-40)29(43)23-41/h10-11,20,24,31-32H,7-9,12-19,21H2,1-6H3/t31-,32+,35+,36+,37-,38+,39-/m0/s1

AuxInfo 1/0/N:29,33,32,30,31,34,35,36,37,6,7,21,18,20,16,17,19,38,39,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,40,41,42,43,44,46,45,47/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;t2;d3s4;s3s5s38;d14;d15;d12;s15s39;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;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;5.586,10.6318,0;5.7764,9.6259,0;2.8832,10.6392,0;4.6215,10.9693,0;3.846,10.3003,0;4.4337,11.9763,0;3.4678,12.3119,0;4.9907,8.9601,0;2.6935,11.6407,0;2.9959,4.6804,0;3.2633,8.6455,0;6.1254,7.6287,0;4.9448,4.3385,0;3.4424,7.6499,0;6.3113,6.6321,0;5.711,4.9889,0;3.8206,5.6678,0;4.5845,6.3133,0;4.0334,9.299,0;5.1713,7.9654,0;3.9959,4.6819,0;5.5315,5.9757,0;4.4018,7.3051,0;5.1918,12.6285,0;4.7932,9.9492,0;4.2289,8.2999,0;3.6949,2.958,0;4.7693,5.3283,0;5.3446,6.9719,0;.4961,4.5426,0;.4976,3.5426,0;.4946,5.5426,0;.4992,2.5426,0;1.4946,5.5441,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;1.749,11.9691,0;2.4972,3.8136,0;3.279,13.2939,0;2.4946,5.5457,0;1.7888,1.1058,0;5.9649,10.958,0;6.2477,9.4589,0;2.504,10.3134,0;5.4614,8.7914,0;3.0112,9.0773,0;2.7942,8.4726,0;6.6254,7.6336,0;6.2074,8.1219,0;4.6961,3.9047,0;5.3292,4.0188,0;2.9424,7.648,0;3.3575,7.1571,0;6.5631,6.2002,0;6.7799,6.8065,0;5.9634,4.5573,0;6.1799,5.1625,0;3.5695,6.1001,0;3.3512,5.4958,0;4.1137,6.4817,0;5.5179,12.2494,0;4.8658,13.0075,0;5.5709,12.9545,0;5.1183,9.5693,0;4.4681,10.3291,0;5.1731,10.2743,0;4.3961,8.7711,0;4.0616,7.8287,0;3.7576,8.4671,0;3.2023,3.044,0;4.1874,2.872,0;3.6089,2.4655,0;4.4456,5.7094,0;5.093,4.9472,0;4.3882,5.0046,0;5.178,6.5005,0;5.5112,7.4433,0;5.8161,6.8053,0;.9961,4.5434,0;-.0039,4.5418,0;.9976,3.5434,0;-.0024,3.5418,0;.4938,6.0426,0;-.0054,5.5418,0;.9992,2.5434,0;-.0008,2.5418,0;1.4953,5.0441,0;1.4938,6.0441,0;

Duplicates CHEMBL5196493_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196493_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196493_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196493_t1.sdf

Formula	C₃₉H₄₈N₄O₄
MW	636.83
InChIKey	UIFCVSBMIJSTLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	8
Unbranched_Chain	6
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	6.73
logP	7.33986
PSA	125.84
MR	179.943
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.74304
PM7_Total_Energy_ev	-7362.15595
PM7_Electronic_Energy_ev	-91026.60481
PM7_Dipole_Debye	11.317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	556.51
PM7_COSMO_Volue_cubic_ang	813.65
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.609658024612229
OPENEYE_Name	5-(4,5-dicyanoimidazol-1-yl)pentyl (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)CCCCCOC(=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)CCCCCOC(=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/C39H48N4O4/c1-25-26-10-11-31-37(4,27(26)20-30(44)33(25)45)15-17-39(6)32-21-36(3,13-12-35(32,2)14-16-38(31,39)5)34(46)47-19-9-7-8-18-43-24-42-28(22-40)29(43)23-41/h10-11,20,24,31-32H,7-9,12-19,21H2,1-6H3
InChI_3D	1S/C39H48N4O4/c1-25-26-10-11-31-37(4,27(26)20-30(44)33(25)45)15-17-39(6)32-21-36(3,13-12-35(32,2)14-16-38(31,39)5)34(46)47-19-9-7-8-18-43-24-42-28(22-40)29(43)23-41/h10-11,20,24,31-32H,7-9,12-19,21H2,1-6H3/t31-,32+,35+,36+,37-,38+,39-/m0/s1
AuxInfo	1/0/N:29,33,32,30,31,34,35,36,37,6,7,21,18,20,16,17,19,38,39,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,40,41,42,43,44,46,45,47/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;t2;d3s4;s3s5s38;d14;d15;d12;s15s39;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;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;5.586,10.6318,0;5.7764,9.6259,0;2.8832,10.6392,0;4.6215,10.9693,0;3.846,10.3003,0;4.4337,11.9763,0;3.4678,12.3119,0;4.9907,8.9601,0;2.6935,11.6407,0;2.9959,4.6804,0;3.2633,8.6455,0;6.1254,7.6287,0;4.9448,4.3385,0;3.4424,7.6499,0;6.3113,6.6321,0;5.711,4.9889,0;3.8206,5.6678,0;4.5845,6.3133,0;4.0334,9.299,0;5.1713,7.9654,0;3.9959,4.6819,0;5.5315,5.9757,0;4.4018,7.3051,0;5.1918,12.6285,0;4.7932,9.9492,0;4.2289,8.2999,0;3.6949,2.958,0;4.7693,5.3283,0;5.3446,6.9719,0;.4961,4.5426,0;.4976,3.5426,0;.4946,5.5426,0;.4992,2.5426,0;1.4946,5.5441,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;1.749,11.9691,0;2.4972,3.8136,0;3.279,13.2939,0;2.4946,5.5457,0;1.7888,1.1058,0;5.9649,10.958,0;6.2477,9.4589,0;2.504,10.3134,0;5.4614,8.7914,0;3.0112,9.0773,0;2.7942,8.4726,0;6.6254,7.6336,0;6.2074,8.1219,0;4.6961,3.9047,0;5.3292,4.0188,0;2.9424,7.648,0;3.3575,7.1571,0;6.5631,6.2002,0;6.7799,6.8065,0;5.9634,4.5573,0;6.1799,5.1625,0;3.5695,6.1001,0;3.3512,5.4958,0;4.1137,6.4817,0;5.5179,12.2494,0;4.8658,13.0075,0;5.5709,12.9545,0;5.1183,9.5693,0;4.4681,10.3291,0;5.1731,10.2743,0;4.3961,8.7711,0;4.0616,7.8287,0;3.7576,8.4671,0;3.2023,3.044,0;4.1874,2.872,0;3.6089,2.4655,0;4.4456,5.7094,0;5.093,4.9472,0;4.3882,5.0046,0;5.178,6.5005,0;5.5112,7.4433,0;5.8161,6.8053,0;.9961,4.5434,0;-.0039,4.5418,0;.9976,3.5434,0;-.0024,3.5418,0;.4938,6.0426,0;-.0054,5.5418,0;.9992,2.5434,0;-.0008,2.5418,0;1.4953,5.0441,0;1.4938,6.0441,0;
Duplicates	CHEMBL5196493_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196493_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196493_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196493_t1.sdf