CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193010_t0 (106472)

Formula C₂₄H₂₉N₃O₂

MW 391.51

InChIKey ZHKHUDVCZTVZPU-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 4.31

logP 4.7732

PSA 73.99

MR 126.66

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.96388

PM7_Total_Energy_ev -4488.16682

PM7_Electronic_Energy_ev -41390.99062

PM7_Dipole_Debye 1.80727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 402.43

PM7_COSMO_Volue_cubic_ang 514.18

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.1805

PM7_Electronigativity_ev 4.1805

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.2069175716630887

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

SMILES c1cc2c(cc1CC=C(C)C)c(c([nH]2)C(C=C)(C)C)C=C3C(=O)NC(C(=O)N3)C

Canonical_SMILES C=CC(c1[nH]c2c(c1/C=C1/NC(=O)[C@@H](NC1=O)C)cc(cc2)CC=C(C)C)(C)C

InChI 1/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,15,26H,1,9H2,2-6H3,(H,25,29)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,15,26H,1,9H2,2-6H3,(H,25,29)(H,27,28)/b20-13+/t15-/m0/s1

AuxInfo 1/1/N:12,18,19,20,21,22,14,15,23,1,2,3,13,16,17,6,4,5,7,9,8,11,10,24,27,25,26,29,28/E:(2,3)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;;s9;;;s5w9;d12;;d15;s11;s16;s16;s17;;;s6s15;s8s14s21s22;s7s8;s9s11;s10s17;d10;d11;s1;s2;s3;s12;s12;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;2.8746,-3.6763,0;.9147,-3.2537,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;1.2239,-4.2101,0;-2.5988,.4962,0;-3.4627,-1.005,0;1.1536,-5.9586,0;5.0359,-.4976,0;5.0357,1.5024,0;-.8653,-.5013,0;5.0358,.5024,0;2.6938,1.3169,0;1.5869,-2.5134,0;2.2054,-4.4261,0;3.853,-3.8828,0;-.0629,-3.043,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;-1.7299,-1.5025,0;.7285,-4.278,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;1.6532,-5.9787,0;.654,-5.9386,0;1.1335,-6.4582,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7924,0;1.4331,-2.0376,0;2.3592,-4.9018,0;

Duplicates ChEBI193010_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t0.sdf

Formula	C₂₄H₂₉N₃O₂
MW	391.51
InChIKey	ZHKHUDVCZTVZPU-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	4.31
logP	4.7732
PSA	73.99
MR	126.66
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.96388
PM7_Total_Energy_ev	-4488.16682
PM7_Electronic_Energy_ev	-41390.99062
PM7_Dipole_Debye	1.80727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	402.43
PM7_COSMO_Volue_cubic_ang	514.18
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.1805
PM7_Electronigativity_ev	4.1805
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.2069175716630887
OPENEYE_Name	(3~{E},6~{S})-3-[[2-(1,1-dimethylallyl)-5-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione
SMILES	c1cc2c(cc1CC=C(C)C)c(c([nH]2)C(C=C)(C)C)C=C3C(=O)NC(C(=O)N3)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1/C=C1/NC(=O)[C@@H](NC1=O)C)cc(cc2)CC=C(C)C)(C)C
InChI	1/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,15,26H,1,9H2,2-6H3,(H,25,29)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,15,26H,1,9H2,2-6H3,(H,25,29)(H,27,28)/b20-13+/t15-/m0/s1
AuxInfo	1/1/N:12,18,19,20,21,22,14,15,23,1,2,3,13,16,17,6,4,5,7,9,8,11,10,24,27,25,26,29,28/E:(2,3)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;;s9;;;s5w9;d12;;d15;s11;s16;s16;s17;;;s6s15;s8s14s21s22;s7s8;s9s11;s10s17;d10;d11;s1;s2;s3;s12;s12;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;2.8746,-3.6763,0;.9147,-3.2537,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;1.2239,-4.2101,0;-2.5988,.4962,0;-3.4627,-1.005,0;1.1536,-5.9586,0;5.0359,-.4976,0;5.0357,1.5024,0;-.8653,-.5013,0;5.0358,.5024,0;2.6938,1.3169,0;1.5869,-2.5134,0;2.2054,-4.4261,0;3.853,-3.8828,0;-.0629,-3.043,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;-1.7299,-1.5025,0;.7285,-4.278,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;1.6532,-5.9787,0;.654,-5.9386,0;1.1335,-6.4582,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;2.8483,1.7924,0;1.4331,-2.0376,0;2.3592,-4.9018,0;
Duplicates	ChEBI193010_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193010_t0.sdf