CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193708_t0 (2536237)

Formula C₃₈H₄₆N₄O₄

MW 622.81

InChIKey GWRSZMXLDJVCKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 7.57656

PSA 129

MR 176.034

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.10568

PM7_Total_Energy_ev -7212.47606

PM7_Electronic_Energy_ev -88502.56026

PM7_Dipole_Debye 11.09017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 534.68

PM7_COSMO_Volue_cubic_ang 791.9

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 3.1700296586260404

OPENEYE_Name 4-(4,5-dicyanoimidazol-1-yl)butyl (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 C(#N)c1c(n(cn1)CCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C#N

Canonical_SMILES N#Cc1ncn(c1C#N)CCCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C

InChI 1/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,31,44H,7-8,11-18,20H2,1-6H3

InChI_3D 1S/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,31,44H,7-8,11-18,20H2,1-6H3/t31-,34-,35-,36+,37-,38+/m1/s1

AuxInfo 1/0/N:29,33,32,30,31,34,35,36,6,7,21,18,20,16,17,19,37,38,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,39,40,41,42,43,45,44,46/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;s6;;d6;d8s9;s9;d11;d7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;s36;t1;t2;d3s4;s3s5s37;d14;d15;s12;s15s38;s3;s6;s7;s8;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;s45;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;-6.3437,-1.5493,0;-6.5342,-.5433,0;-3.641,-1.5567,0;-5.3793,-1.8867,0;-4.6037,-1.2178,0;-5.1915,-2.8938,0;-4.2256,-3.2293,0;-5.7485,.1224,0;-3.4513,-2.5581,0;-3.0037,4.4033,0;-4.0211,.437,0;-6.8832,1.4538,0;-5.7025,4.744,0;-4.2001,1.4327,0;-7.069,2.4504,0;-6.4688,4.0936,0;-4.5784,3.4147,0;-5.3423,2.7693,0;-4.7912,-.2165,0;-5.929,1.1171,0;-4.7537,4.4006,0;-6.2893,3.1068,0;-5.1595,1.7774,0;-5.9496,-3.546,0;-5.551,-.8667,0;-6.113,2.1,0;-4.4527,6.1245,0;-5.5271,3.7542,0;-4.9784,.794,0;.4976,3.5426,0;-.5024,3.5411,0;.4992,2.5426,0;-1.5024,3.5395,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5068,-2.8866,0;-2.505,5.2701,0;-4.0367,-4.2114,0;-2.5024,3.538,0;1.7888,1.1058,0;-6.7227,-1.8754,0;-7.0055,-.3764,0;-3.2617,-1.2309,0;-3.769,.0052,0;-3.5519,.6099,0;-7.3832,1.4489,0;-6.9652,.9606,0;-5.4539,5.1778,0;-6.087,5.0637,0;-3.7001,1.4345,0;-4.1152,1.9254,0;-7.3209,2.8823,0;-7.5377,2.2761,0;-6.7212,4.5253,0;-6.9377,3.9201,0;-4.3272,2.9824,0;-4.1089,3.5867,0;-4.8715,2.6009,0;-5.6235,-3.925,0;-6.2757,-3.1669,0;-6.3287,-3.872,0;-5.8761,-.4868,0;-5.2259,-1.2466,0;-5.9309,-1.1917,0;-5.6215,2.192,0;-6.6044,2.0081,0;-6.2049,2.5915,0;-3.9601,6.0385,0;-4.9452,6.2105,0;-4.3666,6.6171,0;-5.2034,3.3731,0;-5.8508,4.1353,0;-5.146,4.0779,0;-5.4702,.7034,0;-4.4867,.8845,0;-4.8879,.3022,0;.9976,3.5434,0;.4969,4.0426,0;-.5031,4.0411,0;-.5016,3.0411,0;-.0008,2.5418,0;.9992,2.5434,0;-1.5031,4.0395,0;-1.5016,3.0395,0;-4.4148,-4.5386,0;

Duplicates CHEMBL5193708_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t0.sdf

Formula	C₃₈H₄₆N₄O₄
MW	622.81
InChIKey	GWRSZMXLDJVCKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	7.57656
PSA	129
MR	176.034
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.10568
PM7_Total_Energy_ev	-7212.47606
PM7_Electronic_Energy_ev	-88502.56026
PM7_Dipole_Debye	11.09017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	534.68
PM7_COSMO_Volue_cubic_ang	791.9
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	3.1700296586260404
OPENEYE_Name	4-(4,5-dicyanoimidazol-1-yl)butyl (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	C(#N)c1c(n(cn1)CCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C#N
Canonical_SMILES	N#Cc1ncn(c1C#N)CCCCOC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C
InChI	1/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,31,44H,7-8,11-18,20H2,1-6H3
InChI_3D	1S/C38H46N4O4/c1-24-25-9-10-30-36(4,26(25)19-29(43)32(24)44)14-16-38(6)31-20-35(3,12-11-34(31,2)13-15-37(30,38)5)33(45)46-18-8-7-17-42-23-41-27(21-39)28(42)22-40/h9-10,19,23,31,44H,7-8,11-18,20H2,1-6H3/t31-,34-,35-,36+,37-,38+/m1/s1
AuxInfo	1/0/N:29,33,32,30,31,34,35,36,6,7,21,18,20,16,17,19,37,38,8,22,1,2,3,11,9,10,4,5,14,13,23,12,15,27,26,24,25,28,39,40,41,42,43,45,44,46/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2d4;;s6;;d6;d8s9;s9;d11;d7;s8s12;;;;;s16;s17;s18;;s22;s10s13s16;s13s17;s15s18s22;s20s21s23;s19s23s25;s11;s24;s25;s26;s27;s28;;s35;s35;s36;t1;t2;d3s4;s3s5s37;d14;d15;s12;s15s38;s3;s6;s7;s8;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;s45;/rC:-.5889,-.8082,0;-1.2577,1.2606,0;1.3131,.9519,0;;-.3065,.9519,0;-6.3437,-1.5493,0;-6.5342,-.5433,0;-3.641,-1.5567,0;-5.3793,-1.8867,0;-4.6037,-1.2178,0;-5.1915,-2.8938,0;-4.2256,-3.2293,0;-5.7485,.1224,0;-3.4513,-2.5581,0;-3.0037,4.4033,0;-4.0211,.437,0;-6.8832,1.4538,0;-5.7025,4.744,0;-4.2001,1.4327,0;-7.069,2.4504,0;-6.4688,4.0936,0;-4.5784,3.4147,0;-5.3423,2.7693,0;-4.7912,-.2165,0;-5.929,1.1171,0;-4.7537,4.4006,0;-6.2893,3.1068,0;-5.1595,1.7774,0;-5.9496,-3.546,0;-5.551,-.8667,0;-6.113,2.1,0;-4.4527,6.1245,0;-5.5271,3.7542,0;-4.9784,.794,0;.4976,3.5426,0;-.5024,3.5411,0;.4992,2.5426,0;-1.5024,3.5395,0;-1.1777,-1.6165,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5068,-2.8866,0;-2.505,5.2701,0;-4.0367,-4.2114,0;-2.5024,3.538,0;1.7888,1.1058,0;-6.7227,-1.8754,0;-7.0055,-.3764,0;-3.2617,-1.2309,0;-3.769,.0052,0;-3.5519,.6099,0;-7.3832,1.4489,0;-6.9652,.9606,0;-5.4539,5.1778,0;-6.087,5.0637,0;-3.7001,1.4345,0;-4.1152,1.9254,0;-7.3209,2.8823,0;-7.5377,2.2761,0;-6.7212,4.5253,0;-6.9377,3.9201,0;-4.3272,2.9824,0;-4.1089,3.5867,0;-4.8715,2.6009,0;-5.6235,-3.925,0;-6.2757,-3.1669,0;-6.3287,-3.872,0;-5.8761,-.4868,0;-5.2259,-1.2466,0;-5.9309,-1.1917,0;-5.6215,2.192,0;-6.6044,2.0081,0;-6.2049,2.5915,0;-3.9601,6.0385,0;-4.9452,6.2105,0;-4.3666,6.6171,0;-5.2034,3.3731,0;-5.8508,4.1353,0;-5.146,4.0779,0;-5.4702,.7034,0;-4.4867,.8845,0;-4.8879,.3022,0;.9976,3.5434,0;.4969,4.0426,0;-.5031,4.0411,0;-.5016,3.0411,0;-.0008,2.5418,0;.9992,2.5434,0;-1.5031,4.0395,0;-1.5016,3.0395,0;-4.4148,-4.5386,0;
Duplicates	CHEMBL5193708_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193708_t0.sdf