CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193009_t1 (106471)

Formula C₂₄H₂₉N₃O₂

MW 391.51

InChIKey RHXWZIHJBAFLOS-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 3.933

PSA 74.32

MR 126.636

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.04383

PM7_Total_Energy_ev -4487.75602

PM7_Electronic_Energy_ev -41447.20308

PM7_Dipole_Debye 5.91784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 402.81

PM7_COSMO_Volue_cubic_ang 510.3

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.038

PM7_Global_Hardness_ev 3.519

PM7_Global_Softness_ev 0.2841716396703609

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.87975

PM7_Electrophilicity_ev 3.1373402955385052

OPENEYE_Name (2~{S})-5-[[2-(1,1-dimethylallyl)-7-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-2-methyl-1,2-dihydropyrazine-3,6-dione

SMILES c1cc2c(c([nH]c2c(c1)CC=C(C)C)C(C=C)(C)C)CC3=NC(=O)C(NC3=O)C

Canonical_SMILES C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@@H](NC1=O)C)cccc2CC=C(C)C)(C)C

InChI 1/C24H29N3O2/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/h7-11,15,27H,1,12-13H2,2-6H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H29N3O2/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/h7-11,15,27H,1,12-13H2,2-6H3,(H,25,29)/t15-/m0/s1

AuxInfo 1/1/N:12,18,19,20,21,22,14,1,3,2,15,23,13,16,17,6,4,5,9,7,8,11,10,24,27,26,25,29,28/E:(2,3)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d3;d4s6;d5;;s9;;;s5s9;d12;;d15;s11;s16;s16;s17;;;s6s15;s8s14s21s22;s7s8;d9s11;s10s17;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s27;/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;3.3117,-2.2146,0;2.6402,-2.9625,0;4.6025,-3.3737,0;6.5359,-.3635,0;3.0028,-1.2636,0;6.0358,.5025,0;.868,3.5138,0;.002,4.0138,0;3.931,-4.1216,0;.002,5.0138,0;-.8641,3.5138,0;3.5612,-5.0507,0;5.0357,1.5024,0;5.0359,-.4976,0;.868,2.5138,0;5.0358,.5024,0;2.6938,1.3169,0;4.2896,-2.424,0;2.9465,-3.9196,0;1.6624,-2.753,0;5.5812,-3.579,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.2859,-.7966,0;7.0359,-.3635,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2858,.9355,0;1.301,3.7638,0;4.3558,-4.3851,0;.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;3.0966,-4.8658,0;3.3763,-5.5152,0;4.0257,-5.2356,0;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;2.6124,-4.2916,0;

Duplicates ChEBI193009_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193009_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193009_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193009_t1.sdf

Formula	C₂₄H₂₉N₃O₂
MW	391.51
InChIKey	RHXWZIHJBAFLOS-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	3.933
PSA	74.32
MR	126.636
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.04383
PM7_Total_Energy_ev	-4487.75602
PM7_Electronic_Energy_ev	-41447.20308
PM7_Dipole_Debye	5.91784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	402.81
PM7_COSMO_Volue_cubic_ang	510.3
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.038
PM7_Global_Hardness_ev	3.519
PM7_Global_Softness_ev	0.2841716396703609
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.87975
PM7_Electrophilicity_ev	3.1373402955385052
OPENEYE_Name	(2~{S})-5-[[2-(1,1-dimethylallyl)-7-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-2-methyl-1,2-dihydropyrazine-3,6-dione
SMILES	c1cc2c(c([nH]c2c(c1)CC=C(C)C)C(C=C)(C)C)CC3=NC(=O)C(NC3=O)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@@H](NC1=O)C)cccc2CC=C(C)C)(C)C
InChI	1/C24H29N3O2/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/h7-11,15,27H,1,12-13H2,2-6H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H29N3O2/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/h7-11,15,27H,1,12-13H2,2-6H3,(H,25,29)/t15-/m0/s1
AuxInfo	1/1/N:12,18,19,20,21,22,14,1,3,2,15,23,13,16,17,6,4,5,9,7,8,11,10,24,27,26,25,29,28/E:(2,3)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;d3;d4s6;d5;;s9;;;s5s9;d12;;d15;s11;s16;s16;s17;;;s6s15;s8s14s21s22;s7s8;d9s11;s10s17;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s27;/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;3.3117,-2.2146,0;2.6402,-2.9625,0;4.6025,-3.3737,0;6.5359,-.3635,0;3.0028,-1.2636,0;6.0358,.5025,0;.868,3.5138,0;.002,4.0138,0;3.931,-4.1216,0;.002,5.0138,0;-.8641,3.5138,0;3.5612,-5.0507,0;5.0357,1.5024,0;5.0359,-.4976,0;.868,2.5138,0;5.0358,.5024,0;2.6938,1.3169,0;4.2896,-2.424,0;2.9465,-3.9196,0;1.6624,-2.753,0;5.5812,-3.579,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.2859,-.7966,0;7.0359,-.3635,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2858,.9355,0;1.301,3.7638,0;4.3558,-4.3851,0;.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;3.0966,-4.8658,0;3.3763,-5.5152,0;4.0257,-5.2356,0;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;2.6124,-4.2916,0;
Duplicates	ChEBI193009_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193009_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193009_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193009_t1.sdf