CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04367_p7_t0 (4680)

Formula C₁₁H₁₂N₅O₂

MW 246.25

InChIKey JYRJOQGKGMHTOO-LKMFPAFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP -0.1442

PSA 119.56

MR 69.4067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.87052

PM7_Total_Energy_ev -3027.6163

PM7_Electronic_Energy_ev -19838.55049

PM7_Dipole_Debye 12.0623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.563

PM7_LUMO_Energy_ev -5.162

PM7_COSMO_Area_square_ang 248.13

PM7_COSMO_Volue_cubic_ang 268.64

PM7_Electron_Affinity_ev 5.162

PM7_Ionization_Energy_ev 12.563

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -8.8625

PM7_Electronigativity_ev 8.8625

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 10.612607249020403

OPENEYE_Name (4~{Z})-4-(2-amino-4-oxo-1~{H}-imidazol-3-ium-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

SMILES c1c[nH]c2c1C(=C3C(=O)[NH+]=C(N3)N)CCNC2=O

Canonical_SMILES O=C1NCC/C(=c2/[nH]c([nH]c2=O)N)/c2c1[nH]cc2

InChI 1/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/p+1/fC11H12N5O2/h14-16H,12H2/q+1

InChI_3D 1S/C11H12N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13,15-16H,2,4,12H2,(H,14,17)/b8-6-

AuxInfo 1/1/N:1,10,2,11,3,5,4,7,6,8,9,16,13,14,15,12,17,18/F:m/rA:30nCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;w5;s7;;s5;s10;s8d9;s2s4;s6s11;s7s9;s9;d6;d8;s1;s2;s10;s10;s11;s11;s13;s14;s15;s16;s16;s12;/rC:3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9749,2.8626,0;2.4622,3.5037,0;.4318,.9084,0;;1.4823,3.7246,0;3.15,-.8066,0;.434,-.9043,0;2.5527,2.5062,0;3.2141,4.163,0;1.6395,-2.0957,0;-.0208,2.7696,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;3.3021,-1.2829,0;.1231,-1.2959,0;2.9824,2.2506,0;3.1166,4.6534,0;3.6875,4.0022,0;1.2837,4.1835,0;

Duplicates DB04367_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p7_t0.sdf

Formula	C₁₁H₁₂N₅O₂
MW	246.25
InChIKey	JYRJOQGKGMHTOO-LKMFPAFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	-0.1442
PSA	119.56
MR	69.4067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.87052
PM7_Total_Energy_ev	-3027.6163
PM7_Electronic_Energy_ev	-19838.55049
PM7_Dipole_Debye	12.0623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.563
PM7_LUMO_Energy_ev	-5.162
PM7_COSMO_Area_square_ang	248.13
PM7_COSMO_Volue_cubic_ang	268.64
PM7_Electron_Affinity_ev	5.162
PM7_Ionization_Energy_ev	12.563
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-8.8625
PM7_Electronigativity_ev	8.8625
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	10.612607249020403
OPENEYE_Name	(4~{Z})-4-(2-amino-4-oxo-1~{H}-imidazol-3-ium-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILES	c1c[nH]c2c1C(=C3C(=O)[NH+]=C(N3)N)CCNC2=O
Canonical_SMILES	O=C1NCC/C(=c2/[nH]c([nH]c2=O)N)/c2c1[nH]cc2
InChI	1/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/p+1/fC11H12N5O2/h14-16H,12H2/q+1
InChI_3D	1S/C11H12N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13,15-16H,2,4,12H2,(H,14,17)/b8-6-
AuxInfo	1/1/N:1,10,2,11,3,5,4,7,6,8,9,16,13,14,15,12,17,18/F:m/rA:30nCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;w5;s7;;s5;s10;s8d9;s2s4;s6s11;s7s9;s9;d6;d8;s1;s2;s10;s10;s11;s11;s13;s14;s15;s16;s16;s12;/rC:3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9749,2.8626,0;2.4622,3.5037,0;.4318,.9084,0;;1.4823,3.7246,0;3.15,-.8066,0;.434,-.9043,0;2.5527,2.5062,0;3.2141,4.163,0;1.6395,-2.0957,0;-.0208,2.7696,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;3.3021,-1.2829,0;.1231,-1.2959,0;2.9824,2.2506,0;3.1166,4.6534,0;3.6875,4.0022,0;1.2837,4.1835,0;
Duplicates	DB04367_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p7_t0.sdf