CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181817 (97220)

Formula C₃₂H₃₆N₄O₂

MW 508.66

InChIKey CSKRCVQJKJFWGN-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.69

logP 5.9333

PSA 78.92

MR 162.504

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.03501

PM7_Total_Energy_ev -5750.9375

PM7_Electronic_Energy_ev -58949.24868

PM7_Dipole_Debye 1.96551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 521.77

PM7_COSMO_Volue_cubic_ang 648.78

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 2.2125001225490197

OPENEYE_Name (3~{S},6~{S})-3-[[1-(1,1-dimethylallyl)indol-3-yl]methyl]-6-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]piperazine-2,5-dione

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)Cc4cn(c5c4cccc5)C(C=C)(C)C

Canonical_SMILES C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)Cc1cn(c3c1cccc3)C(C=C)(C)C)cccc2)(C)C

InChI 1/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/f/h34-35H

InChI_3D 1S/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1

AuxInfo 1/1/N:19,20,25,26,27,28,21,22,1,2,3,4,5,6,7,8,29,30,9,12,10,11,13,14,23,24,15,16,17,18,31,32,33,35,36,34,37,38/E:(3,4)(5,6)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;;d5;d6;d9s10;s11;d7s11;d8s10;d13;;;;;d19;d20;s17;s18;;;;;s12s23;s13s24;s16s21s25s26;s22s27s28;s14s16;s9s15s32;s18s23;s17s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s35;s36;/rC:;3.6071,-7.0165,0;0,1.0058,0;4.1935,-7.8336,0;4.022,-6.106,0;.868,-.4978,0;.868,1.5138,0;5.1949,-7.7402,0;6.5694,-5.5087,0;5.0167,-6.0033,0;1.736,-.0012,0;5.6133,-5.1919,0;2.6938,-.3125,0;1.736,1.0058,0;5.6039,-6.8214,0;3.2858,.5023,0;5.0452,-2.282,0;3.2727,-3.219,0;6.5357,1.3685,0;9.0905,-7.2992,0;6.0358,.5025,0;8.1746,-7.7006,0;5.0062,-3.2863,0;3.3117,-2.2146,0;5.0359,-.4976,0;5.0357,1.5024,0;7.9615,-6.3026,0;6.7765,-7.9137,0;5.3098,-4.2391,0;3.0028,-1.2636,0;5.0358,.5024,0;7.369,-7.1081,0;2.6938,1.3169,0;6.5634,-6.5157,0;4.1202,-3.7499,0;4.1982,-1.7412,0;5.9314,-1.8185,0;2.3886,-3.6862,0;-.4327,-.2506,0;3.1095,-7.0652,0;-.4337,1.2545,0;3.9862,-8.2886,0;3.7302,-5.6999,0;.8677,-.9978,0;.868,2.0138,0;5.4865,-8.1464,0;6.9756,-5.2172,0;7.0357,1.3685,0;6.2857,1.8015,0;9.4933,-7.5954,0;9.1456,-6.8022,0;6.2858,.0695,0;8.1194,-8.1976,0;5.5017,-3.2191,0;2.8165,-2.2833,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;8.3643,-6.5988,0;7.5587,-6.0063,0;8.2577,-5.8998,0;6.3737,-7.6175,0;7.1793,-8.21,0;6.4803,-8.3165,0;5.7862,-4.0873,0;4.8334,-4.3909,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;4.1008,-4.2495,0;4.2176,-1.2416,0;

Duplicates ChEBI181817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181817.sdf

Formula	C₃₂H₃₆N₄O₂
MW	508.66
InChIKey	CSKRCVQJKJFWGN-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.69
logP	5.9333
PSA	78.92
MR	162.504
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.03501
PM7_Total_Energy_ev	-5750.9375
PM7_Electronic_Energy_ev	-58949.24868
PM7_Dipole_Debye	1.96551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	521.77
PM7_COSMO_Volue_cubic_ang	648.78
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	2.2125001225490197
OPENEYE_Name	(3~{S},6~{S})-3-[[1-(1,1-dimethylallyl)indol-3-yl]methyl]-6-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]piperazine-2,5-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)Cc4cn(c5c4cccc5)C(C=C)(C)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)Cc1cn(c3c1cccc3)C(C=C)(C)C)cccc2)(C)C
InChI	1/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/f/h34-35H
InChI_3D	1S/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1
AuxInfo	1/1/N:19,20,25,26,27,28,21,22,1,2,3,4,5,6,7,8,29,30,9,12,10,11,13,14,23,24,15,16,17,18,31,32,33,35,36,34,37,38/E:(3,4)(5,6)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;;d5;d6;d9s10;s11;d7s11;d8s10;d13;;;;;d19;d20;s17;s18;;;;;s12s23;s13s24;s16s21s25s26;s22s27s28;s14s16;s9s15s32;s18s23;s17s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s35;s36;/rC:;3.6071,-7.0165,0;0,1.0058,0;4.1935,-7.8336,0;4.022,-6.106,0;.868,-.4978,0;.868,1.5138,0;5.1949,-7.7402,0;6.5694,-5.5087,0;5.0167,-6.0033,0;1.736,-.0012,0;5.6133,-5.1919,0;2.6938,-.3125,0;1.736,1.0058,0;5.6039,-6.8214,0;3.2858,.5023,0;5.0452,-2.282,0;3.2727,-3.219,0;6.5357,1.3685,0;9.0905,-7.2992,0;6.0358,.5025,0;8.1746,-7.7006,0;5.0062,-3.2863,0;3.3117,-2.2146,0;5.0359,-.4976,0;5.0357,1.5024,0;7.9615,-6.3026,0;6.7765,-7.9137,0;5.3098,-4.2391,0;3.0028,-1.2636,0;5.0358,.5024,0;7.369,-7.1081,0;2.6938,1.3169,0;6.5634,-6.5157,0;4.1202,-3.7499,0;4.1982,-1.7412,0;5.9314,-1.8185,0;2.3886,-3.6862,0;-.4327,-.2506,0;3.1095,-7.0652,0;-.4337,1.2545,0;3.9862,-8.2886,0;3.7302,-5.6999,0;.8677,-.9978,0;.868,2.0138,0;5.4865,-8.1464,0;6.9756,-5.2172,0;7.0357,1.3685,0;6.2857,1.8015,0;9.4933,-7.5954,0;9.1456,-6.8022,0;6.2858,.0695,0;8.1194,-8.1976,0;5.5017,-3.2191,0;2.8165,-2.2833,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;8.3643,-6.5988,0;7.5587,-6.0063,0;8.2577,-5.8998,0;6.3737,-7.6175,0;7.1793,-8.21,0;6.4803,-8.3165,0;5.7862,-4.0873,0;4.8334,-4.3909,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;4.1008,-4.2495,0;4.2176,-1.2416,0;
Duplicates	ChEBI181817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181817.sdf