CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193013_p7 (106477)

Formula C₂₄H₂₇N₃O₂

MW 389.5

InChIKey IILZEDARQWEWQS-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 4.71

logP 2.7559

PSA 81.51

MR 121.644

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.49575

PM7_Total_Energy_ev -4460.5249

PM7_Electronic_Energy_ev -40222.46157

PM7_Dipole_Debye 4.70559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 403

PM7_COSMO_Volue_cubic_ang 503.21

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 2.7016399132321043

OPENEYE_Name (3~{E})-3-[[2-(1,1-dimethylallyl)-7-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methylene]-6-methylene-piperazine-2,5-dione

SMILES c1cc2c(c([nH]c2c(c1)CC=C(C)C)C(C=C)(C)C)C=c3c(=O)[nH]c(=C)c(=O)[nH]3

Canonical_SMILES C=CC(c1[nH]c2c(c1/C=c1/[nH]c(=O)c(=C)[nH]c1=O)cccc2CC=C(C)C)(C)C

InChI 1/C24H27N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,13,27H,1,4,12H2,2-3,5-6H3,(H,25,29)(H,26,28)/f/h25-26H

InChI_3D 1S/C24H27N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,13,27H,1,4,12H2,2-3,5-6H3,(H,25,29)(H,26,28)/b19-13+

AuxInfo 1/1/N:14,19,20,13,21,22,16,1,3,2,17,23,15,18,10,6,4,5,9,7,8,11,12,24,27,25,26,28,29/E:(2,3)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d3;d4s6;d5;;;s10;s9;d10;;s5w9;d14;;d17;s18;s18;;;s6s17;s8s16s21s22;s9s11;s7s8;s10s12;d11;d12;s1;s2;s3;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s25;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;1.2239,-4.2101,0;.9147,-3.2537,0;2.8746,-3.6763,0;.5516,-4.9503,0;6.5359,-.3635,0;3.2345,-1.9769,0;6.0358,.5025,0;.868,3.5138,0;.002,4.0138,0;.002,5.0138,0;-.8641,3.5138,0;5.0357,1.5024,0;5.0359,-.4976,0;.868,2.5138,0;5.0358,.5024,0;1.5869,-2.5134,0;2.6938,1.3169,0;2.2054,-4.4261,0;-.0629,-3.043,0;3.853,-3.8828,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;.0629,-4.8442,0;.704,-5.4265,0;6.2859,-.7966,0;7.0359,-.3635,0;3.7236,-2.0809,0;6.2858,.9355,0;1.301,3.7638,0;.502,5.0138,0;-.498,5.0138,0;.002,5.5138,0;-.6141,3.0808,0;-1.1141,3.9468,0;-1.2971,3.2638,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;1.368,2.5138,0;.368,2.5138,0;2.8483,1.7924,0;2.3592,-4.9018,0;1.4331,-2.0376,0;

Duplicates ChEBI193013_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193013_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193013_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193013_p7.sdf

Formula	C₂₄H₂₇N₃O₂
MW	389.5
InChIKey	IILZEDARQWEWQS-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	4.71
logP	2.7559
PSA	81.51
MR	121.644
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.49575
PM7_Total_Energy_ev	-4460.5249
PM7_Electronic_Energy_ev	-40222.46157
PM7_Dipole_Debye	4.70559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	403
PM7_COSMO_Volue_cubic_ang	503.21
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	2.7016399132321043
OPENEYE_Name	(3~{E})-3-[[2-(1,1-dimethylallyl)-7-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methylene]-6-methylene-piperazine-2,5-dione
SMILES	c1cc2c(c([nH]c2c(c1)CC=C(C)C)C(C=C)(C)C)C=c3c(=O)[nH]c(=C)c(=O)[nH]3
Canonical_SMILES	C=CC(c1[nH]c2c(c1/C=c1/[nH]c(=O)c(=C)[nH]c1=O)cccc2CC=C(C)C)(C)C
InChI	1/C24H27N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,13,27H,1,4,12H2,2-3,5-6H3,(H,25,29)(H,26,28)/f/h25-26H
InChI_3D	1S/C24H27N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,13,27H,1,4,12H2,2-3,5-6H3,(H,25,29)(H,26,28)/b19-13+
AuxInfo	1/1/N:14,19,20,13,21,22,16,1,3,2,17,23,15,18,10,6,4,5,9,7,8,11,12,24,27,25,26,28,29/E:(2,3)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d3;d4s6;d5;;;s10;s9;d10;;s5w9;d14;;d17;s18;s18;;;s6s17;s8s16s21s22;s9s11;s7s8;s10s12;d11;d12;s1;s2;s3;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s25;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;2.5653,-2.72,0;1.2239,-4.2101,0;.9147,-3.2537,0;2.8746,-3.6763,0;.5516,-4.9503,0;6.5359,-.3635,0;3.2345,-1.9769,0;6.0358,.5025,0;.868,3.5138,0;.002,4.0138,0;.002,5.0138,0;-.8641,3.5138,0;5.0357,1.5024,0;5.0359,-.4976,0;.868,2.5138,0;5.0358,.5024,0;1.5869,-2.5134,0;2.6938,1.3169,0;2.2054,-4.4261,0;-.0629,-3.043,0;3.853,-3.8828,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;.0629,-4.8442,0;.704,-5.4265,0;6.2859,-.7966,0;7.0359,-.3635,0;3.7236,-2.0809,0;6.2858,.9355,0;1.301,3.7638,0;.502,5.0138,0;-.498,5.0138,0;.002,5.5138,0;-.6141,3.0808,0;-1.1141,3.9468,0;-1.2971,3.2638,0;4.5357,1.5024,0;5.0357,2.0024,0;5.5357,1.5024,0;5.5359,-.4976,0;4.5359,-.4976,0;5.0359,-.9976,0;1.368,2.5138,0;.368,2.5138,0;2.8483,1.7924,0;2.3592,-4.9018,0;1.4331,-2.0376,0;
Duplicates	ChEBI193013_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193013_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193013_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193013_p7.sdf