CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193028 (106490)

Formula C₃₂H₃₆N₄O₃

MW 524.66

InChIKey YWLAQSLUIQTZON-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 4.6035

PSA 88.67

MR 164.761

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.91914

PM7_Total_Energy_ev -6045.8198

PM7_Electronic_Energy_ev -67634.95381

PM7_Dipole_Debye 3.44238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 471.31

PM7_COSMO_Volue_cubic_ang 659.78

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.1895

PM7_Electronigativity_ev 4.1895

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.1997631595438025

OPENEYE_Name (1~{R},4~{S},7~{S},9~{S},16~{R})-16-(1,1-dimethylallyl)-4-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-9-hydroxy-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)N4C(C(=O)N3)CC5(C4N(c6c5cccc6)C(C=C)(C)C)O

Canonical_SMILES C=CC(N1c2ccccc2[C@@]2([C@H]1N1[C@@H](C2)C(=O)N[C@H](C1=O)Cc1c2ccccc2[nH]c1C(C=C)(C)C)O)(C)C

InChI 1/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/f/h34H

InChI_3D 1S/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/t23-,25-,29-,32-/m0/s1

AuxInfo 1/1/N:17,18,26,27,28,29,19,20,1,2,3,4,5,6,7,8,30,21,9,11,10,12,23,13,22,14,15,16,24,31,32,25,33,34,36,35,37,38,39/E:(3,4)(5,6)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;;;;d17;d18;;s15s21;s16;;s10s21s24;;;;;s11s23;s14s19s26s27;s20s28s29;s12s14;s15s23;s13s24s32;s16s22s24;d15;d16;s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s39;/rC:4.3947,5.2519,0;.1782,-.9896,0;4.8646,6.1411,0;;4.9295,4.4062,0;1.1255,-1.3326,0;5.8694,6.1847,0;.769,.6466,0;5.929,4.4397,0;1.8882,-.6815,0;6.6303,3.7169,0;6.3995,5.33,0;1.7099,.308,0;7.5345,4.1607,0;5.4395,-1.3707,0;5.082,.6121,0;9.3402,2.227,0;2.1514,4.1236,0;9.3028,3.2263,0;2.9454,3.5158,0;3.6133,-1.5077,0;4.4967,-1.0317,0;6.0311,.2686,0;3.321,.0938,0;2.8854,-.8132,0;7.9514,2.8094,0;8.8858,4.5777,0;3.8076,2.3948,0;1.8244,2.6536,0;6.3307,1.9928,0;8.4186,3.6935,0;2.816,2.5242,0;7.3917,5.1575,0;6.2098,-.7228,0;2.5895,.7889,0;4.318,-.0402,0;5.6156,-2.3551,0;4.9032,1.596,0;2.1295,-2.3915,0;3.8951,5.2324,0;-.204,-1.312,0;4.5974,6.5637,0;-.4702,.1699,0;4.6957,3.9642,0;1.2148,-1.8246,0;6.103,6.6268,0;.681,1.1388,0;8.9169,1.961,0;9.7823,1.9934,0;1.6896,3.9318,0;2.2161,4.6194,0;9.7261,3.4924,0;3.4071,3.7076,0;3.8953,-1.9206,0;3.2322,-1.8313,0;4.8785,-.7088,0;6.5311,.2702,0;2.8292,.0035,0;8.3935,2.5758,0;7.7178,2.3673,0;7.5093,3.0429,0;8.4437,4.8113,0;9.3279,4.3441,0;9.1194,5.0197,0;3.8723,2.8906,0;4.3034,2.3301,0;3.7429,1.899,0;1.7597,2.1578,0;1.8891,3.1494,0;1.3286,2.7183,0;6.8233,1.9072,0;5.8381,2.0784,0;7.7505,5.5058,0;6.6801,-.8926,0;1.631,-2.43,0;

Duplicates ChEBI193028

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193028.sdf

Formula	C₃₂H₃₆N₄O₃
MW	524.66
InChIKey	YWLAQSLUIQTZON-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	4.6035
PSA	88.67
MR	164.761
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.91914
PM7_Total_Energy_ev	-6045.8198
PM7_Electronic_Energy_ev	-67634.95381
PM7_Dipole_Debye	3.44238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	471.31
PM7_COSMO_Volue_cubic_ang	659.78
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.1895
PM7_Electronigativity_ev	4.1895
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.1997631595438025
OPENEYE_Name	(1~{R},4~{S},7~{S},9~{S},16~{R})-16-(1,1-dimethylallyl)-4-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-9-hydroxy-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)N4C(C(=O)N3)CC5(C4N(c6c5cccc6)C(C=C)(C)C)O
Canonical_SMILES	C=CC(N1c2ccccc2[C@@]2([C@H]1N1[C@@H](C2)C(=O)N[C@H](C1=O)Cc1c2ccccc2[nH]c1C(C=C)(C)C)O)(C)C
InChI	1/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/f/h34H
InChI_3D	1S/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/t23-,25-,29-,32-/m0/s1
AuxInfo	1/1/N:17,18,26,27,28,29,19,20,1,2,3,4,5,6,7,8,30,21,9,11,10,12,23,13,22,14,15,16,24,31,32,25,33,34,36,35,37,38,39/E:(3,4)(5,6)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;;;;d17;d18;;s15s21;s16;;s10s21s24;;;;;s11s23;s14s19s26s27;s20s28s29;s12s14;s15s23;s13s24s32;s16s22s24;d15;d16;s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s39;/rC:4.3947,5.2519,0;.1782,-.9896,0;4.8646,6.1411,0;;4.9295,4.4062,0;1.1255,-1.3326,0;5.8694,6.1847,0;.769,.6466,0;5.929,4.4397,0;1.8882,-.6815,0;6.6303,3.7169,0;6.3995,5.33,0;1.7099,.308,0;7.5345,4.1607,0;5.4395,-1.3707,0;5.082,.6121,0;9.3402,2.227,0;2.1514,4.1236,0;9.3028,3.2263,0;2.9454,3.5158,0;3.6133,-1.5077,0;4.4967,-1.0317,0;6.0311,.2686,0;3.321,.0938,0;2.8854,-.8132,0;7.9514,2.8094,0;8.8858,4.5777,0;3.8076,2.3948,0;1.8244,2.6536,0;6.3307,1.9928,0;8.4186,3.6935,0;2.816,2.5242,0;7.3917,5.1575,0;6.2098,-.7228,0;2.5895,.7889,0;4.318,-.0402,0;5.6156,-2.3551,0;4.9032,1.596,0;2.1295,-2.3915,0;3.8951,5.2324,0;-.204,-1.312,0;4.5974,6.5637,0;-.4702,.1699,0;4.6957,3.9642,0;1.2148,-1.8246,0;6.103,6.6268,0;.681,1.1388,0;8.9169,1.961,0;9.7823,1.9934,0;1.6896,3.9318,0;2.2161,4.6194,0;9.7261,3.4924,0;3.4071,3.7076,0;3.8953,-1.9206,0;3.2322,-1.8313,0;4.8785,-.7088,0;6.5311,.2702,0;2.8292,.0035,0;8.3935,2.5758,0;7.7178,2.3673,0;7.5093,3.0429,0;8.4437,4.8113,0;9.3279,4.3441,0;9.1194,5.0197,0;3.8723,2.8906,0;4.3034,2.3301,0;3.7429,1.899,0;1.7597,2.1578,0;1.8891,3.1494,0;1.3286,2.7183,0;6.8233,1.9072,0;5.8381,2.0784,0;7.7505,5.5058,0;6.6801,-.8926,0;1.631,-2.43,0;
Duplicates	ChEBI193028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193028.sdf