CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193008 (106469)

Formula C₂₉H₃₉N₃O₂

MW 461.65

InChIKey XYEWKBJTXXXGRB-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 5.8521

PSA 73.99

MR 150.062

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.65765

PM7_Total_Energy_ev -5237.8178

PM7_Electronic_Energy_ev -55432.36491

PM7_Dipole_Debye 3.14096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 470.81

PM7_COSMO_Volue_cubic_ang 621.81

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -4.068

PM7_Electronigativity_ev 4.068

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 2.039514912496919

OPENEYE_Name (3~{S},6~{S})-3-[[2-(1,1-dimethylallyl)-4,5-bis(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione

SMILES c1cc2c(c(c1CC=C(C)C)CC=C(C)C)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)C

Canonical_SMILES C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)c(CC=C(C)C)c(cc2)CC=C(C)C)(C)C

InChI 1/C29H39N3O2/c1-9-29(7,8)26-22(16-24-28(34)30-19(6)27(33)32-24)25-21(14-11-18(4)5)20(12-10-17(2)3)13-15-23(25)31-26/h9-11,13,15,19,24,31H,1,12,14,16H2,2-8H3,(H,30,34)(H,32,33)/f/h30,32H

InChI_3D 1S/C29H39N3O2/c1-9-29(7,8)26-22(16-24-28(34)30-19(6)27(33)32-24)25-21(14-11-18(4)5)20(12-10-17(2)3)13-15-23(25)31-26/h9-11,13,15,19,24,31H,1,12,14,16H2,2-8H3,(H,30,34)(H,32,33)/t19-,24-/m0/s1

AuxInfo 1/1/N:11,19,20,21,22,23,24,25,12,13,14,26,1,27,2,28,15,16,17,4,5,6,7,18,3,8,9,10,29,31,30,32,33,34/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;;;;d11;;;d13;d14;s9;s10;s15;s15;s16;s16;s17;;;s4s13;s5s14;s6s18;s8s12s24s25;s7s8;s10s17;s9s18;d9;d10;s1;s2;s11;s11;s12;s13;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:0,1.0058,0;.868,1.5138,0;1.736,-.0012,0;;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;1.9488,-3.2879,0;3.9336,-3.0043,0;6.5357,1.3685,0;6.0358,.5025,0;-2.3796,-1.3784,0;.867,-2.4978,0;-3.2463,-.8797,0;.0007,-2.9973,0;2.5706,-4.0776,0;3.3117,-2.2146,0;-3.2478,.1203,0;-4.1116,-1.3809,0;.0002,-3.9973,0;-.8651,-2.4969,0;3.1208,-5.7388,0;5.0359,-.4976,0;5.0357,1.5024,0;-1.5143,-.8772,0;.8675,-1.4978,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;3.5599,-3.9319,0;2.3163,-2.3525,0;.9595,-3.4337,0;4.9235,-2.8627,0;-.4337,1.2545,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;-2.3789,-1.8784,0;1.2998,-2.748,0;2.1302,-4.3144,0;3.7528,-1.9791,0;-2.7478,.121,0;-3.7478,.1196,0;-3.2485,.6203,0;-4.3623,-.9483,0;-3.861,-1.8136,0;-4.5443,-1.6316,0;.5002,-3.9976,0;-.4998,-3.9971,0;-.0001,-4.4973,0;-.6149,-2.064,0;-1.1153,-2.9298,0;-1.298,-2.2467,0;3.5954,-5.5816,0;2.6461,-5.896,0;3.2779,-6.2135,0;4.5359,-.4976,0;5.0359,-.9976,0;5.5359,-.4976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;1.3675,-1.4981,0;.3675,-1.4975,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;3.8692,-4.3247,0;2.007,-1.9597,0;

Duplicates ChEBI193008

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193008.sdf

Formula	C₂₉H₃₉N₃O₂
MW	461.65
InChIKey	XYEWKBJTXXXGRB-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	5.8521
PSA	73.99
MR	150.062
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.65765
PM7_Total_Energy_ev	-5237.8178
PM7_Electronic_Energy_ev	-55432.36491
PM7_Dipole_Debye	3.14096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	470.81
PM7_COSMO_Volue_cubic_ang	621.81
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-4.068
PM7_Electronigativity_ev	4.068
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	2.039514912496919
OPENEYE_Name	(3~{S},6~{S})-3-[[2-(1,1-dimethylallyl)-4,5-bis(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione
SMILES	c1cc2c(c(c1CC=C(C)C)CC=C(C)C)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)c(CC=C(C)C)c(cc2)CC=C(C)C)(C)C
InChI	1/C29H39N3O2/c1-9-29(7,8)26-22(16-24-28(34)30-19(6)27(33)32-24)25-21(14-11-18(4)5)20(12-10-17(2)3)13-15-23(25)31-26/h9-11,13,15,19,24,31H,1,12,14,16H2,2-8H3,(H,30,34)(H,32,33)/f/h30,32H
InChI_3D	1S/C29H39N3O2/c1-9-29(7,8)26-22(16-24-28(34)30-19(6)27(33)32-24)25-21(14-11-18(4)5)20(12-10-17(2)3)13-15-23(25)31-26/h9-11,13,15,19,24,31H,1,12,14,16H2,2-8H3,(H,30,34)(H,32,33)/t19-,24-/m0/s1
AuxInfo	1/1/N:11,19,20,21,22,23,24,25,12,13,14,26,1,27,2,28,15,16,17,4,5,6,7,18,3,8,9,10,29,31,30,32,33,34/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;;;;d11;;;d13;d14;s9;s10;s15;s15;s16;s16;s17;;;s4s13;s5s14;s6s18;s8s12s24s25;s7s8;s10s17;s9s18;d9;d10;s1;s2;s11;s11;s12;s13;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:0,1.0058,0;.868,1.5138,0;1.736,-.0012,0;;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;1.9488,-3.2879,0;3.9336,-3.0043,0;6.5357,1.3685,0;6.0358,.5025,0;-2.3796,-1.3784,0;.867,-2.4978,0;-3.2463,-.8797,0;.0007,-2.9973,0;2.5706,-4.0776,0;3.3117,-2.2146,0;-3.2478,.1203,0;-4.1116,-1.3809,0;.0002,-3.9973,0;-.8651,-2.4969,0;3.1208,-5.7388,0;5.0359,-.4976,0;5.0357,1.5024,0;-1.5143,-.8772,0;.8675,-1.4978,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;3.5599,-3.9319,0;2.3163,-2.3525,0;.9595,-3.4337,0;4.9235,-2.8627,0;-.4337,1.2545,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;-2.3789,-1.8784,0;1.2998,-2.748,0;2.1302,-4.3144,0;3.7528,-1.9791,0;-2.7478,.121,0;-3.7478,.1196,0;-3.2485,.6203,0;-4.3623,-.9483,0;-3.861,-1.8136,0;-4.5443,-1.6316,0;.5002,-3.9976,0;-.4998,-3.9971,0;-.0001,-4.4973,0;-.6149,-2.064,0;-1.1153,-2.9298,0;-1.298,-2.2467,0;3.5954,-5.5816,0;2.6461,-5.896,0;3.2779,-6.2135,0;4.5359,-.4976,0;5.0359,-.9976,0;5.5359,-.4976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;1.3675,-1.4981,0;.3675,-1.4975,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;3.8692,-4.3247,0;2.007,-1.9597,0;
Duplicates	ChEBI193008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193008.sdf