CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193002 (106462)

Formula C₁₄H₁₅N₃O₂

MW 257.29

InChIKey VDMMFAOUINDEGC-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

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 0.62

logP 1.3711

PSA 73.99

MR 79.0191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.67273

PM7_Total_Energy_ev -3071.54405

PM7_Electronic_Energy_ev -20788.26282

PM7_Dipole_Debye 2.1057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 277.54

PM7_COSMO_Volue_cubic_ang 304.44

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.5335

PM7_Electronigativity_ev 4.5335

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.4664133265330612

OPENEYE_Name (3~{S},6~{S})-3-(1~{H}-indol-3-ylmethyl)-6-methyl-piperazine-2,5-dione

SMILES c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)C

Canonical_SMILES O=C1N[C@@H](C)C(=O)N[C@H]1Cc1c[nH]c2c1cccc2

InChI 1/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18)/f/h16-17H

InChI_3D 1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18)/t8-,12-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,14,5,11,7,6,8,12,9,10,15,16,17,18,19/F:m/rA:34cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s10;s11;s7s12;s5s8;s10s11;s9s12;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1805,-4.0012,0;4.1653,-3.7176,0;2.8023,-4.7909,0;3.5435,-2.9279,0;1.2611,-5.6197,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9595,-5.2655,0;3.9845,-2.6924,0;1.4979,-6.0601,0;1.0242,-5.1794,0;.8207,-5.8565,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;

Duplicates ChEBI193002

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193002.sdf

Formula	C₁₄H₁₅N₃O₂
MW	257.29
InChIKey	VDMMFAOUINDEGC-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
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	0.62
logP	1.3711
PSA	73.99
MR	79.0191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.67273
PM7_Total_Energy_ev	-3071.54405
PM7_Electronic_Energy_ev	-20788.26282
PM7_Dipole_Debye	2.1057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	277.54
PM7_COSMO_Volue_cubic_ang	304.44
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.5335
PM7_Electronigativity_ev	4.5335
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.4664133265330612
OPENEYE_Name	(3~{S},6~{S})-3-(1~{H}-indol-3-ylmethyl)-6-methyl-piperazine-2,5-dione
SMILES	c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)C
Canonical_SMILES	O=C1N[C@@H](C)C(=O)N[C@H]1Cc1c[nH]c2c1cccc2
InChI	1/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18)/f/h16-17H
InChI_3D	1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18)/t8-,12-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,14,5,11,7,6,8,12,9,10,15,16,17,18,19/F:m/rA:34cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s10;s11;s7s12;s5s8;s10s11;s9s12;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s15;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1805,-4.0012,0;4.1653,-3.7176,0;2.8023,-4.7909,0;3.5435,-2.9279,0;1.2611,-5.6197,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9595,-5.2655,0;3.9845,-2.6924,0;1.4979,-6.0601,0;1.0242,-5.1794,0;.8207,-5.8565,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;
Duplicates	ChEBI193002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193002.sdf