CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07137_p0 (6514)

Formula C₁₈H₁₉N₅O₂

MW 337.38

InChIKey JPAWNIKVRIVDBT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.2695

PSA 86.49

MR 107.696

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.54156

PM7_Total_Energy_ev -3984.7234

PM7_Electronic_Energy_ev -31814.53137

PM7_Dipole_Debye 9.15552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -2.551

PM7_COSMO_Area_square_ang 331.13

PM7_COSMO_Volue_cubic_ang 415.13

PM7_Electron_Affinity_ev 2.551

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 6.322

PM7_Global_Hardness_ev 3.161

PM7_Global_Softness_ev 0.3163555836760519

PM7_Chemical_Potential_ev -5.712

PM7_Electronigativity_ev 5.712

PM7_Back_Donation_Energy_ev -0.79025

PM7_Electrophilicity_ev 5.160857956342929

OPENEYE_Name (~{N}~{E},2~{S})-~{N}-(5-cyclopropylpyrazol-3-ylidene)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

SMILES c1cc(ccc1C(C(=O)N=C2C=C(N=N2)C3CC3)C)N4C(=O)NCC4

Canonical_SMILES O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)/N=C1/N=NC(=C1)C1CC1

InChI 1/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/f/h19H

InChI_3D 1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1

AuxInfo 1/1/N:17,12,13,1,2,3,4,14,15,7,18,5,16,6,8,9,11,10,22,21,19,20,23,25,24/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s12;;s14;s8s12s13;;s5s11s17;s8;s9d19;w9s11;s10s14;s6s10s15;d10;d11;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s22;/rC:-4.2872,4.0659,0;-4.8227,2.4156,0;-5.2434,4.3761,0;-5.7788,2.7258,0;-4.0818,3.0872,0;-5.994,3.7077,0;;1.0015,0,0;-.3065,.9518,0;-7.2578,4.9709,0;-1.466,2.2385,0;.892,-1.5301,0;1.8619,-1.7735,0;-8.567,4.0136,0;-7.7553,3.4296,0;1.5883,-.8097,0;-2.1086,3.4983,0;-2.4172,2.5471,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-8.2594,4.9666,0;-6.9452,4.0163,0;-6.6727,5.7818,0;-.7231,2.9079,0;-3.9153,4.4001,0;-4.7178,1.9267,0;-5.3461,4.8655,0;-6.1493,2.39,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;-9.0244,4.2157,0;-8.8154,3.5797,0;-8.0889,3.0571,0;-7.4205,3.0582,0;2.0381,-.5914,0;-1.633,3.344,0;-2.5841,3.6526,0;-1.9542,3.9739,0;-2.5715,2.0715,0;-8.5546,5.3702,0;

Duplicates DB07137_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p0.sdf

Formula	C₁₈H₁₉N₅O₂
MW	337.38
InChIKey	JPAWNIKVRIVDBT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.2695
PSA	86.49
MR	107.696
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.54156
PM7_Total_Energy_ev	-3984.7234
PM7_Electronic_Energy_ev	-31814.53137
PM7_Dipole_Debye	9.15552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-2.551
PM7_COSMO_Area_square_ang	331.13
PM7_COSMO_Volue_cubic_ang	415.13
PM7_Electron_Affinity_ev	2.551
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	6.322
PM7_Global_Hardness_ev	3.161
PM7_Global_Softness_ev	0.3163555836760519
PM7_Chemical_Potential_ev	-5.712
PM7_Electronigativity_ev	5.712
PM7_Back_Donation_Energy_ev	-0.79025
PM7_Electrophilicity_ev	5.160857956342929
OPENEYE_Name	(~{N}~{E},2~{S})-~{N}-(5-cyclopropylpyrazol-3-ylidene)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
SMILES	c1cc(ccc1C(C(=O)N=C2C=C(N=N2)C3CC3)C)N4C(=O)NCC4
Canonical_SMILES	O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)/N=C1/N=NC(=C1)C1CC1
InChI	1/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/f/h19H
InChI_3D	1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1
AuxInfo	1/1/N:17,12,13,1,2,3,4,14,15,7,18,5,16,6,8,9,11,10,22,21,19,20,23,25,24/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s12;;s14;s8s12s13;;s5s11s17;s8;s9d19;w9s11;s10s14;s6s10s15;d10;d11;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s22;/rC:-4.2872,4.0659,0;-4.8227,2.4156,0;-5.2434,4.3761,0;-5.7788,2.7258,0;-4.0818,3.0872,0;-5.994,3.7077,0;;1.0015,0,0;-.3065,.9518,0;-7.2578,4.9709,0;-1.466,2.2385,0;.892,-1.5301,0;1.8619,-1.7735,0;-8.567,4.0136,0;-7.7553,3.4296,0;1.5883,-.8097,0;-2.1086,3.4983,0;-2.4172,2.5471,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-8.2594,4.9666,0;-6.9452,4.0163,0;-6.6727,5.7818,0;-.7231,2.9079,0;-3.9153,4.4001,0;-4.7178,1.9267,0;-5.3461,4.8655,0;-6.1493,2.39,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;-9.0244,4.2157,0;-8.8154,3.5797,0;-8.0889,3.0571,0;-7.4205,3.0582,0;2.0381,-.5914,0;-1.633,3.344,0;-2.5841,3.6526,0;-1.9542,3.9739,0;-2.5715,2.0715,0;-8.5546,5.3702,0;
Duplicates	DB07137_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p0.sdf