CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193012 (106476)

Formula C₂₄H₂₇N₃O₂

MW 389.5

InChIKey YXEBXGSIECYEQC-JJFURXLTNA-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 -2.1276

PM7_Total_Energy_ev -4460.47781

PM7_Electronic_Energy_ev -40004.37613

PM7_Dipole_Debye 2.79285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 412.56

PM7_COSMO_Volue_cubic_ang 510.99

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.7256762548782127

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

SMILES c1cc2c(cc1CC=C(C)C)c(c([nH]2)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)cc(cc2)CC=C(C)C)(C)C

InChI 1/C24H27N3O2/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/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H27N3O2/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/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/b20-13+

AuxInfo 1/1/N:14,19,20,13,21,22,16,17,23,1,2,3,15,18,9,6,4,5,7,10,8,11,12,24,26,25,27,28,29/E:(2,3)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;;;s9;s10;d9;;s5w10;d14;;d17;s18;s18;;;s6s17;s8s16s21s22;s7s8;s9s12;s10s11;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;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;1.2239,-4.2101,0;2.5653,-2.72,0;.9147,-3.2537,0;2.8746,-3.6763,0;.5516,-4.9503,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-2.5988,.4962,0;-3.4627,-1.005,0;5.0359,-.4976,0;5.0357,1.5024,0;-.8653,-.5013,0;5.0358,.5024,0;2.6938,1.3169,0;2.2054,-4.4261,0;1.5869,-2.5134,0;-.0629,-3.043,0;3.853,-3.8828,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;.0629,-4.8442,0;.704,-5.4265,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;-1.7299,-1.5025,0;-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;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;2.3592,-4.9018,0;1.4331,-2.0376,0;

Duplicates ChEBI193012

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193012.sdf

Formula	C₂₄H₂₇N₃O₂
MW	389.5
InChIKey	YXEBXGSIECYEQC-JJFURXLTNA-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	-2.1276
PM7_Total_Energy_ev	-4460.47781
PM7_Electronic_Energy_ev	-40004.37613
PM7_Dipole_Debye	2.79285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	412.56
PM7_COSMO_Volue_cubic_ang	510.99
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.7256762548782127
OPENEYE_Name	(3~{E})-3-[[2-(1,1-dimethylallyl)-5-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methylene]-6-methylene-piperazine-2,5-dione
SMILES	c1cc2c(cc1CC=C(C)C)c(c([nH]2)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)cc(cc2)CC=C(C)C)(C)C
InChI	1/C24H27N3O2/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/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H27N3O2/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/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/b20-13+
AuxInfo	1/1/N:14,19,20,13,21,22,16,17,23,1,2,3,15,18,9,6,4,5,7,10,8,11,12,24,26,25,27,28,29/E:(2,3)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;;;s9;s10;d9;;s5w10;d14;;d17;s18;s18;;;s6s17;s8s16s21s22;s7s8;s9s12;s10s11;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;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;1.2239,-4.2101,0;2.5653,-2.72,0;.9147,-3.2537,0;2.8746,-3.6763,0;.5516,-4.9503,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-2.5988,.4962,0;-3.4627,-1.005,0;5.0359,-.4976,0;5.0357,1.5024,0;-.8653,-.5013,0;5.0358,.5024,0;2.6938,1.3169,0;2.2054,-4.4261,0;1.5869,-2.5134,0;-.0629,-3.043,0;3.853,-3.8828,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;.0629,-4.8442,0;.704,-5.4265,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;-1.7299,-1.5025,0;-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;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;2.3592,-4.9018,0;1.4331,-2.0376,0;
Duplicates	ChEBI193012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193012.sdf