CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183787_s0 (98575)

Formula C₁₄H₁₈N₄O₃

MW 290.32

InChIKey CRRGKIISXWJPNP-DZQFSFFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.5933

PSA 100.19

MR 78.4651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.75171

PM7_Total_Energy_ev -3593.89495

PM7_Electronic_Energy_ev -25331.21076

PM7_Dipole_Debye 7.38842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.944

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 309.5

PM7_COSMO_Volue_cubic_ang 353.5

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.944

PM7_Energy_Gap_ev 9.575

PM7_Global_Hardness_ev 4.7875

PM7_Global_Softness_ev 0.20887728459530025

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -1.196875

PM7_Electrophilicity_ev 2.7769704699738904

OPENEYE_Name ~{N}'-[(3~{S})-2-oxoazepan-3-yl]-~{N}-(3-pyridylmethyl)oxamide

SMILES c1cc(cnc1)CNC(=O)C(=O)NC2C(=O)NCCCC2

Canonical_SMILES O=C1NCCCC[C@@H]1NC(=O)C(=O)NCc1cccnc1

InChI 1/C14H18N4O3/c19-12-11(5-1-2-7-16-12)18-14(21)13(20)17-9-10-4-3-6-15-8-10/h3-4,6,8,11H,1-2,5,7,9H2,(H,16,19)(H,17,20)(H,18,21)/f/h16-18H

InChI_3D 1S/C14H18N4O3/c19-12-11(5-1-2-7-16-12)18-14(21)13(20)17-9-10-4-3-6-15-8-10/h3-4,6,8,11H,1-2,5,7,9H2,(H,16,19)(H,17,20)(H,18,21)/t11-/m0/s1

AuxInfo 1/1/N:9,10,1,2,11,3,12,4,14,5,13,6,8,7,15,16,18,17,19,21,20/F:m/rA:39cCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;;s9;s9;s10;s6s11;s5;d3s4;s6s12;s7s13;s8s14;d6;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s17;s18;/rC:-8.2216,-3.1801,0;-7.5868,-2.4074,0;-7.8652,-4.12,0;-6.2429,-3.505,0;-6.5992,-2.5651,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-4.3491,-1.1733,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.9678,-1.7896,0;-6.8741,-4.2873,0;-.484,2.2012,0;-2.7305,-.5569,0;-5.3364,-1.0142,0;-2.1649,2.4123,0;-4.0736,.5367,0;-3.9933,-2.1078,0;-8.715,-3.0991,0;-7.764,-1.9399,0;-8.1826,-4.5064,0;-5.7492,-3.5838,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-5.5801,-2.1053,0;-6.3555,-1.4739,0;-.4781,2.7012,0;-2.5525,-1.0242,0;-5.5143,-.5469,0;

Duplicates ChEBI183787_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183787_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183787_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183787_s0.sdf

Formula	C₁₄H₁₈N₄O₃
MW	290.32
InChIKey	CRRGKIISXWJPNP-DZQFSFFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.5933
PSA	100.19
MR	78.4651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.75171
PM7_Total_Energy_ev	-3593.89495
PM7_Electronic_Energy_ev	-25331.21076
PM7_Dipole_Debye	7.38842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.944
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	309.5
PM7_COSMO_Volue_cubic_ang	353.5
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.944
PM7_Energy_Gap_ev	9.575
PM7_Global_Hardness_ev	4.7875
PM7_Global_Softness_ev	0.20887728459530025
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-1.196875
PM7_Electrophilicity_ev	2.7769704699738904
OPENEYE_Name	~{N}'-[(3~{S})-2-oxoazepan-3-yl]-~{N}-(3-pyridylmethyl)oxamide
SMILES	c1cc(cnc1)CNC(=O)C(=O)NC2C(=O)NCCCC2
Canonical_SMILES	O=C1NCCCC[C@@H]1NC(=O)C(=O)NCc1cccnc1
InChI	1/C14H18N4O3/c19-12-11(5-1-2-7-16-12)18-14(21)13(20)17-9-10-4-3-6-15-8-10/h3-4,6,8,11H,1-2,5,7,9H2,(H,16,19)(H,17,20)(H,18,21)/f/h16-18H
InChI_3D	1S/C14H18N4O3/c19-12-11(5-1-2-7-16-12)18-14(21)13(20)17-9-10-4-3-6-15-8-10/h3-4,6,8,11H,1-2,5,7,9H2,(H,16,19)(H,17,20)(H,18,21)/t11-/m0/s1
AuxInfo	1/1/N:9,10,1,2,11,3,12,4,14,5,13,6,8,7,15,16,18,17,19,21,20/F:m/rA:39cCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s7;;s9;s9;s10;s6s11;s5;d3s4;s6s12;s7s13;s8s14;d6;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s17;s18;/rC:-8.2216,-3.1801,0;-7.5868,-2.4074,0;-7.8652,-4.12,0;-6.2429,-3.505,0;-6.5992,-2.5651,0;-1.3907,1.7794,0;-3.7177,-.3978,0;-4.3491,-1.1733,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-5.9678,-1.7896,0;-6.8741,-4.2873,0;-.484,2.2012,0;-2.7305,-.5569,0;-5.3364,-1.0142,0;-2.1649,2.4123,0;-4.0736,.5367,0;-3.9933,-2.1078,0;-8.715,-3.0991,0;-7.764,-1.9399,0;-8.1826,-4.5064,0;-5.7492,-3.5838,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-5.5801,-2.1053,0;-6.3555,-1.4739,0;-.4781,2.7012,0;-2.5525,-1.0242,0;-5.5143,-.5469,0;
Duplicates	ChEBI183787_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183787_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183787_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183787_s0.sdf