CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192741_t0 (2535166)

Formula C₃₇H₅₀N₂O₄

MW 586.81

InChIKey BMKWFEDCQZNHTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.31

logP 8.1416

PSA 81.42

MR 171.57

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.53952

PM7_Total_Energy_ev -6772.51052

PM7_Electronic_Energy_ev -82042.80019

PM7_Dipole_Debye 7.61161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 525.71

PM7_COSMO_Volue_cubic_ang 758.4

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.378906430338005

OPENEYE_Name 4-(4-methylpyrazol-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 c1c(cn(n1)CCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C

Canonical_SMILES Cc1cnn(c1)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/C37H50N2O4/c1-24-22-38-39(23-24)18-8-9-19-43-32(42)34(4)13-12-33(3)14-16-36(6)29-11-10-26-25(2)31(41)28(40)20-27(26)35(29,5)15-17-37(36,7)30(33)21-34/h10-11,20,22-23,30,41H,8-9,12-19,21H2,1-7H3

InChI_3D 1S/C37H50N2O4/c1-24-22-38-39(23-24)18-8-9-19-43-32(42)34(4)13-12-33(3)14-16-36(6)29-11-10-26-25(2)31(41)28(40)20-27(26)35(29,5)15-17-37(36,7)30(33)21-34/h10-11,20,22-23,30,41H,8-9,12-19,21H2,1-7H3/t30-,33-,34-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:27,28,32,31,29,30,33,34,35,4,5,19,16,18,14,15,17,36,37,6,20,1,2,3,9,7,8,12,11,21,10,13,25,24,22,23,26,38,39,40,42,41,43/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s3;s9;s22;s23;s24;s25;s26;;s34;s34;s35;d1;s2s36s38;d12;d13;s10;s13s37;s1;s2;s4;s5;s6;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;/rC:-.3065,.9518,0;1.0015,0,0;;10.583,-1.3911,0;10.4532,-.3756,0;8.015,-2.2337,0;9.7701,-2.0102,0;8.8258,-1.6137,0;9.9029,-3.026,0;9.088,-3.6437,0;9.5001,.0147,0;8.1441,-3.2447,0;6.28,3.4681,0;7.7601,-.2202,0;10.1677,1.6316,0;8.0277,4.3957,0;7.6226,.7821,0;10.0364,2.6368,0;8.9575,4.014,0;7.3696,2.784,0;8.2956,2.4063,0;8.6945,-.6036,0;9.3644,1.0164,0;7.2315,3.7758,0;9.0918,3.02,0;8.4284,1.4065,0;-.5888,-.8082,0;10.8255,-3.4118,0;8.5623,.3876,0;9.2354,2.0081,0;6.7634,4.6594,0;10.4745,4.0928,0;6.8097,2.0714,0;3.2163,1.5672,0;4.1678,1.8749,0;2.2648,1.2595,0;5.1193,2.1825,0;.5008,1.5426,0;1.3133,.9518,0;7.3474,-3.8491,0;5.5378,4.1382,0;9.212,-4.636,0;6.0707,2.4902,0;-.7821,1.1061,0;1.2949,-.4049,0;11.0442,-1.5842,0;10.8498,-.0711,0;7.5536,-2.0411,0;7.6538,-.7088,0;7.2605,-.2007,0;10.6447,1.7815,0;10.3982,1.1879,0;7.6571,4.7314,0;8.2945,4.8186,0;7.1465,.6293,0;7.3895,1.2244,0;10.1424,3.1255,0;10.5359,2.6159,0;9.0641,4.5025,0;9.4571,3.9939,0;7.2644,2.2952,0;6.87,2.8024,0;8.2285,2.9018,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;11.0184,-2.9506,0;10.6325,-3.8731,0;11.2867,-3.6048,0;8.0667,.3215,0;9.0579,.4537,0;8.4962,.8832,0;8.7396,1.9436,0;9.7313,2.0726,0;9.1709,2.5039,0;6.3216,4.4254,0;7.2052,4.8935,0;6.5293,5.1013,0;10.168,4.4878,0;10.781,3.6978,0;10.8695,4.3993,0;6.6197,1.6089,0;6.9996,2.534,0;6.3471,2.2614,0;3.3701,1.0914,0;3.0624,2.0429,0;4.0139,2.3506,0;4.3216,1.3991,0;2.4186,.7837,0;2.1109,1.7352,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6727,-4.8304,0;

Duplicates CHEMBL5192741_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192741_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192741_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192741_t0.sdf

Formula	C₃₇H₅₀N₂O₄
MW	586.81
InChIKey	BMKWFEDCQZNHTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.31
logP	8.1416
PSA	81.42
MR	171.57
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.53952
PM7_Total_Energy_ev	-6772.51052
PM7_Electronic_Energy_ev	-82042.80019
PM7_Dipole_Debye	7.61161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	525.71
PM7_COSMO_Volue_cubic_ang	758.4
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.378906430338005
OPENEYE_Name	4-(4-methylpyrazol-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	c1c(cn(n1)CCCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)C
Canonical_SMILES	Cc1cnn(c1)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/C37H50N2O4/c1-24-22-38-39(23-24)18-8-9-19-43-32(42)34(4)13-12-33(3)14-16-36(6)29-11-10-26-25(2)31(41)28(40)20-27(26)35(29,5)15-17-37(36,7)30(33)21-34/h10-11,20,22-23,30,41H,8-9,12-19,21H2,1-7H3
InChI_3D	1S/C37H50N2O4/c1-24-22-38-39(23-24)18-8-9-19-43-32(42)34(4)13-12-33(3)14-16-36(6)29-11-10-26-25(2)31(41)28(40)20-27(26)35(29,5)15-17-37(36,7)30(33)21-34/h10-11,20,22-23,30,41H,8-9,12-19,21H2,1-7H3/t30-,33-,34-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:27,28,32,31,29,30,33,34,35,4,5,19,16,18,14,15,17,36,37,6,20,1,2,3,9,7,8,12,11,21,10,13,25,24,22,23,26,38,39,40,42,41,43/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s3;s9;s22;s23;s24;s25;s26;;s34;s34;s35;d1;s2s36s38;d12;d13;s10;s13s37;s1;s2;s4;s5;s6;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s42;/rC:-.3065,.9518,0;1.0015,0,0;;10.583,-1.3911,0;10.4532,-.3756,0;8.015,-2.2337,0;9.7701,-2.0102,0;8.8258,-1.6137,0;9.9029,-3.026,0;9.088,-3.6437,0;9.5001,.0147,0;8.1441,-3.2447,0;6.28,3.4681,0;7.7601,-.2202,0;10.1677,1.6316,0;8.0277,4.3957,0;7.6226,.7821,0;10.0364,2.6368,0;8.9575,4.014,0;7.3696,2.784,0;8.2956,2.4063,0;8.6945,-.6036,0;9.3644,1.0164,0;7.2315,3.7758,0;9.0918,3.02,0;8.4284,1.4065,0;-.5888,-.8082,0;10.8255,-3.4118,0;8.5623,.3876,0;9.2354,2.0081,0;6.7634,4.6594,0;10.4745,4.0928,0;6.8097,2.0714,0;3.2163,1.5672,0;4.1678,1.8749,0;2.2648,1.2595,0;5.1193,2.1825,0;.5008,1.5426,0;1.3133,.9518,0;7.3474,-3.8491,0;5.5378,4.1382,0;9.212,-4.636,0;6.0707,2.4902,0;-.7821,1.1061,0;1.2949,-.4049,0;11.0442,-1.5842,0;10.8498,-.0711,0;7.5536,-2.0411,0;7.6538,-.7088,0;7.2605,-.2007,0;10.6447,1.7815,0;10.3982,1.1879,0;7.6571,4.7314,0;8.2945,4.8186,0;7.1465,.6293,0;7.3895,1.2244,0;10.1424,3.1255,0;10.5359,2.6159,0;9.0641,4.5025,0;9.4571,3.9939,0;7.2644,2.2952,0;6.87,2.8024,0;8.2285,2.9018,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;11.0184,-2.9506,0;10.6325,-3.8731,0;11.2867,-3.6048,0;8.0667,.3215,0;9.0579,.4537,0;8.4962,.8832,0;8.7396,1.9436,0;9.7313,2.0726,0;9.1709,2.5039,0;6.3216,4.4254,0;7.2052,4.8935,0;6.5293,5.1013,0;10.168,4.4878,0;10.781,3.6978,0;10.8695,4.3993,0;6.6197,1.6089,0;6.9996,2.534,0;6.3471,2.2614,0;3.3701,1.0914,0;3.0624,2.0429,0;4.0139,2.3506,0;4.3216,1.3991,0;2.4186,.7837,0;2.1109,1.7352,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6727,-4.8304,0;
Duplicates	CHEMBL5192741_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192741_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192741_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192741_t0.sdf