CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07137_p7 (6515)

Formula C₁₈H₂₀N₅O₂

MW 338.39

InChIKey JPAWNIKVRIVDBT-RDTDKHSWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.4837

PSA 97.98

MR 108.658

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.30383

PM7_Total_Energy_ev -3991.2577

PM7_Electronic_Energy_ev -30401.70139

PM7_Dipole_Debye 7.32073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.401

PM7_LUMO_Energy_ev -7.22

PM7_COSMO_Area_square_ang 366.62

PM7_COSMO_Volue_cubic_ang 402.16

PM7_Electron_Affinity_ev 7.22

PM7_Ionization_Energy_ev 11.401

PM7_Energy_Gap_ev 4.181

PM7_Global_Hardness_ev 2.0905

PM7_Global_Softness_ev 0.4783544606553456

PM7_Chemical_Potential_ev -9.3105

PM7_Electronigativity_ev 9.3105

PM7_Back_Donation_Energy_ev -0.522625

PM7_Electrophilicity_ev 20.73317633341306

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

SMILES c1cc(ccc1C(C(=O)[NH+]=C2C=C(N=N2)C3CC3)C)N4C(=O)NCC4

Canonical_SMILES O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)/[NH]=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)/p+1/fC18H20N5O2/h19-20H/q+1

InChI_3D 1S/C18H20N5O2/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/h4-7,10-11,13,20H,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:45cCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-4.8227,2.4156,0;-4.2872,4.0659,0;-5.7788,2.7258,0;-5.2434,4.3761,0;-4.0818,3.0872,0;-5.994,3.7077,0;;1.0015,0,0;-.3065,.9518,0;-7.7587,3.4271,0;-1.466,2.2385,0;.892,-1.5301,0;1.8619,-1.7735,0;-8.2565,4.9706,0;-7.2565,4.9669,0;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;-8.567,4.0186,0;-6.9452,4.0163,0;-7.7611,2.4271,0;-.7231,2.9079,0;-4.7178,1.9267,0;-3.9153,4.4001,0;-6.1493,2.39,0;-5.3461,4.8655,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;-8.7454,5.0756,0;-8.2028,5.4678,0;-7.3079,5.4642,0;-6.7674,5.071,0;2.0381,-.5914,0;-2.5841,3.6526,0;-1.633,3.344,0;-1.9542,3.9739,0;-2.5715,2.0715,0;-9.0429,3.8652,0;-1.6291,.9257,0;

Duplicates DB07137_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p7.sdf

Formula	C₁₈H₂₀N₅O₂
MW	338.39
InChIKey	JPAWNIKVRIVDBT-RDTDKHSWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.4837
PSA	97.98
MR	108.658
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.30383
PM7_Total_Energy_ev	-3991.2577
PM7_Electronic_Energy_ev	-30401.70139
PM7_Dipole_Debye	7.32073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.401
PM7_LUMO_Energy_ev	-7.22
PM7_COSMO_Area_square_ang	366.62
PM7_COSMO_Volue_cubic_ang	402.16
PM7_Electron_Affinity_ev	7.22
PM7_Ionization_Energy_ev	11.401
PM7_Energy_Gap_ev	4.181
PM7_Global_Hardness_ev	2.0905
PM7_Global_Softness_ev	0.4783544606553456
PM7_Chemical_Potential_ev	-9.3105
PM7_Electronigativity_ev	9.3105
PM7_Back_Donation_Energy_ev	-0.522625
PM7_Electrophilicity_ev	20.73317633341306
OPENEYE_Name	(~{E})-(5-cyclopropylpyrazol-3-ylidene)-[(2~{S})-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]ammonium
SMILES	c1cc(ccc1C(C(=O)[NH+]=C2C=C(N=N2)C3CC3)C)N4C(=O)NCC4
Canonical_SMILES	O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)/[NH]=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)/p+1/fC18H20N5O2/h19-20H/q+1
InChI_3D	1S/C18H20N5O2/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/h4-7,10-11,13,20H,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:45cCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-4.8227,2.4156,0;-4.2872,4.0659,0;-5.7788,2.7258,0;-5.2434,4.3761,0;-4.0818,3.0872,0;-5.994,3.7077,0;;1.0015,0,0;-.3065,.9518,0;-7.7587,3.4271,0;-1.466,2.2385,0;.892,-1.5301,0;1.8619,-1.7735,0;-8.2565,4.9706,0;-7.2565,4.9669,0;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;-8.567,4.0186,0;-6.9452,4.0163,0;-7.7611,2.4271,0;-.7231,2.9079,0;-4.7178,1.9267,0;-3.9153,4.4001,0;-6.1493,2.39,0;-5.3461,4.8655,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;-8.7454,5.0756,0;-8.2028,5.4678,0;-7.3079,5.4642,0;-6.7674,5.071,0;2.0381,-.5914,0;-2.5841,3.6526,0;-1.633,3.344,0;-1.9542,3.9739,0;-2.5715,2.0715,0;-9.0429,3.8652,0;-1.6291,.9257,0;
Duplicates	DB07137_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07137_p7.sdf