CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183458 (98269)

Formula C₂₀H₂₀N₄O₂

MW 348.4

InChIKey LEWRHVSZYIRMQG-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.0992

PSA 59.39

MR 103.505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.6991

PM7_Total_Energy_ev -4059.87635

PM7_Electronic_Energy_ev -30061.89862

PM7_Dipole_Debye 2.01825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.949

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 376.23

PM7_COSMO_Volue_cubic_ang 410.47

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 7.949

PM7_Energy_Gap_ev 6.892

PM7_Global_Hardness_ev 3.446

PM7_Global_Softness_ev 0.2901915264074289

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.8615

PM7_Electrophilicity_ev 2.9421080963435866

OPENEYE_Name ~{N}-(4-morpholinophenyl)-4-pyrazol-1-yl-benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2)N3CCOCC3)n4cccn4

Canonical_SMILES O=C(c1ccc(cc1)n1cccn1)Nc1ccc(cc1)N1CCOCC1

InChI 1/C20H20N4O2/c25-20(16-2-6-19(7-3-16)24-11-1-10-21-24)22-17-4-8-18(9-5-17)23-12-14-26-15-13-23/h1-11H,12-15H2,(H,22,25)/f/h22H

InChI_3D 1S/C20H20N4O2/c25-20(16-2-6-19(7-3-16)24-11-1-10-21-24)22-17-4-8-18(9-5-17)23-12-14-26-15-13-23/h1-11H,12-15H2,(H,22,25)

AuxInfo 1/1/N:9,1,2,7,8,3,4,5,6,10,11,17,18,19,20,12,15,14,13,16,21,24,23,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s9;d9;s1d2;s3d4;s5d6;s7d8;s12;;;s17;s18;d10;s11s13s21;s14s17s18;s15s16;d16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.601,-6.5054,0;.866,-6.5054,0;2.601,-7.5106,0;.866,-7.5106,0;1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;2.2351,-10.5607,0;1.2351,-10.5595,0;2.5432,-9.6078,0;1.7335,-6.0079,0;1.7335,-8.0183,0;.8675,-1.4975,0;.8675,-3.5079,0;1.7335,-5.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.9214,-9.6096,0;1.7335,-9.0183,0;.8675,-.4975,0;.8675,-4.5079,0;2.5996,-4.5079,0;.8675,1.5129,0;3.0337,-6.2548,0;.4334,-6.2548,0;3.0348,-7.7593,0;.4323,-7.7593,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;2.529,-10.9652,0;.942,-10.9646,0;3.0187,-9.4532,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-4.7579,0;

Duplicates ChEBI183458

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183458.sdf

Formula	C₂₀H₂₀N₄O₂
MW	348.4
InChIKey	LEWRHVSZYIRMQG-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.0992
PSA	59.39
MR	103.505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.6991
PM7_Total_Energy_ev	-4059.87635
PM7_Electronic_Energy_ev	-30061.89862
PM7_Dipole_Debye	2.01825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.949
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	376.23
PM7_COSMO_Volue_cubic_ang	410.47
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	7.949
PM7_Energy_Gap_ev	6.892
PM7_Global_Hardness_ev	3.446
PM7_Global_Softness_ev	0.2901915264074289
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.8615
PM7_Electrophilicity_ev	2.9421080963435866
OPENEYE_Name	~{N}-(4-morpholinophenyl)-4-pyrazol-1-yl-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2)N3CCOCC3)n4cccn4
Canonical_SMILES	O=C(c1ccc(cc1)n1cccn1)Nc1ccc(cc1)N1CCOCC1
InChI	1/C20H20N4O2/c25-20(16-2-6-19(7-3-16)24-11-1-10-21-24)22-17-4-8-18(9-5-17)23-12-14-26-15-13-23/h1-11H,12-15H2,(H,22,25)/f/h22H
InChI_3D	1S/C20H20N4O2/c25-20(16-2-6-19(7-3-16)24-11-1-10-21-24)22-17-4-8-18(9-5-17)23-12-14-26-15-13-23/h1-11H,12-15H2,(H,22,25)
AuxInfo	1/1/N:9,1,2,7,8,3,4,5,6,10,11,17,18,19,20,12,15,14,13,16,21,24,23,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s9;d9;s1d2;s3d4;s5d6;s7d8;s12;;;s17;s18;d10;s11s13s21;s14s17s18;s15s16;d16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.601,-6.5054,0;.866,-6.5054,0;2.601,-7.5106,0;.866,-7.5106,0;1.735,-1.995,0;0,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;2.2351,-10.5607,0;1.2351,-10.5595,0;2.5432,-9.6078,0;1.7335,-6.0079,0;1.7335,-8.0183,0;.8675,-1.4975,0;.8675,-3.5079,0;1.7335,-5.0079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.9214,-9.6096,0;1.7335,-9.0183,0;.8675,-.4975,0;.8675,-4.5079,0;2.5996,-4.5079,0;.8675,1.5129,0;3.0337,-6.2548,0;.4334,-6.2548,0;3.0348,-7.7593,0;.4323,-7.7593,0;2.1677,-1.7444,0;-.4326,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;2.529,-10.9652,0;.942,-10.9646,0;3.0187,-9.4532,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.4345,-4.7579,0;
Duplicates	ChEBI183458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183458.sdf