CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32000_m2_p0 (9965)

Formula C₁₉H₂₄N₄O₃

MW 356.42

InChIKey XMDYZASWLGWIPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.9433

PSA 97.55

MR 100.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.46404

PM7_Total_Energy_ev -4285.05993

PM7_Electronic_Energy_ev -36092.53421

PM7_Dipole_Debye 7.23273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.315

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 350.53

PM7_COSMO_Volue_cubic_ang 444.04

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 7.315

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -3.889

PM7_Electronigativity_ev 3.889

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 2.2072856100408638

OPENEYE_Name 3-amino-4-[[(~{Z})-4-[[4-(1-piperidylmethyl)-2-pyridyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione

SMILES c1cnc(cc1CN2CCCCC2)OCC=CCNc3c(c(=O)c3=O)N

Canonical_SMILES O=C1C(=C(C1=O)NC/C=CCOc1nccc(c1)CN1CCCCC1)N

InChI 1/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2

InChI_3D 1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/b5-2-

AuxInfo 1/0/N:12,10,13,14,11,1,18,3,15,16,19,2,17,4,5,6,7,8,9,22,20,23,21,24,25,26/E:(3,4)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;s7s8;;w10;;s12;s12;s13;s14;s4;s10;s11;s3d5;s15s16s17;s6;s7s18;d8;d9;s5s19;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;5.4667,4.9551,0;5.205,3.9899,0;6.4318,4.6934,0;6.1701,3.7282,0;2.6084,4.4976,0;1.7409,4.0001,0;0,-4.0104,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;0,-1,0;3.4729,3.995,0;1.7379,3.0001,0;0,2.0104,0;0,-2,0;4.9692,5.8226,0;4.3375,3.4925,0;7.2993,5.1908,0;6.6676,2.8607,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6099,4.9976,0;1.3086,4.2514,0;.321,-4.3937,0;-.321,-4.3937,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;.5,-1,0;-.5,-1,0;3.2217,3.5628,0;3.7242,4.4273,0;2.2379,2.9987,0;1.2379,3.0016,0;5.2205,6.2548,0;4.4692,5.824,0;4.336,2.9925,0;

Duplicates ChEBI32000_m2_p0;ChEBI145662_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p0.sdf

Formula	C₁₉H₂₄N₄O₃
MW	356.42
InChIKey	XMDYZASWLGWIPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.9433
PSA	97.55
MR	100.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.46404
PM7_Total_Energy_ev	-4285.05993
PM7_Electronic_Energy_ev	-36092.53421
PM7_Dipole_Debye	7.23273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.315
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	350.53
PM7_COSMO_Volue_cubic_ang	444.04
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	7.315
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-3.889
PM7_Electronigativity_ev	3.889
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	2.2072856100408638
OPENEYE_Name	3-amino-4-[[(~{Z})-4-[[4-(1-piperidylmethyl)-2-pyridyl]oxy]but-2-enyl]amino]cyclobut-3-ene-1,2-dione
SMILES	c1cnc(cc1CN2CCCCC2)OCC=CCNc3c(c(=O)c3=O)N
Canonical_SMILES	O=C1C(=C(C1=O)NC/C=CCOc1nccc(c1)CN1CCCCC1)N
InChI	1/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2
InChI_3D	1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2/b5-2-
AuxInfo	1/0/N:12,10,13,14,11,1,18,3,15,16,19,2,17,4,5,6,7,8,9,22,20,23,21,24,25,26/E:(3,4)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;d6;s6;s7s8;;w10;;s12;s12;s13;s14;s4;s10;s11;s3d5;s15s16s17;s6;s7s18;d8;d9;s5s19;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;5.4667,4.9551,0;5.205,3.9899,0;6.4318,4.6934,0;6.1701,3.7282,0;2.6084,4.4976,0;1.7409,4.0001,0;0,-4.0104,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;0,-1,0;3.4729,3.995,0;1.7379,3.0001,0;0,2.0104,0;0,-2,0;4.9692,5.8226,0;4.3375,3.4925,0;7.2993,5.1908,0;6.6676,2.8607,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.6099,4.9976,0;1.3086,4.2514,0;.321,-4.3937,0;-.321,-4.3937,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;.5,-1,0;-.5,-1,0;3.2217,3.5628,0;3.7242,4.4273,0;2.2379,2.9987,0;1.2379,3.0016,0;5.2205,6.2548,0;4.4692,5.824,0;4.336,2.9925,0;
Duplicates	ChEBI32000_m2_p0;ChEBI145662_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32000_m2_p0.sdf