CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04367_p0_t0 (4679)

Formula C₁₁H₁₁N₅O₂

MW 245.24

InChIKey JYRJOQGKGMHTOO-LSMUXEJGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP 0.0973

PSA 112.37

MR 74.623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.19479

PM7_Total_Energy_ev -3020.18594

PM7_Electronic_Energy_ev -19497.88454

PM7_Dipole_Debye 6.73383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 245.2

PM7_COSMO_Volue_cubic_ang 265.26

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 3.1096379385691097

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

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

Canonical_SMILES NC1=NC(=O)/C(=C/2CCNC(=O)c3c2cc[nH]3)/N1

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)/f/h14-15H,12H2

InChI_3D 1S/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)/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:29nCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/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;/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;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;1.4834,3.7205,0;3.15,-.8066,0;.434,-.9043,0;2.5534,2.5017,0;3.2116,4.1625,0;1.6395,-2.0957,0;-.0241,2.7667,0;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;2.9828,2.2456,0;3.6854,4.0025,0;3.1133,4.6527,0;

Duplicates DB04367_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p0_t0.sdf

Formula	C₁₁H₁₁N₅O₂
MW	245.24
InChIKey	JYRJOQGKGMHTOO-LSMUXEJGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	0.0973
PSA	112.37
MR	74.623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.19479
PM7_Total_Energy_ev	-3020.18594
PM7_Electronic_Energy_ev	-19497.88454
PM7_Dipole_Debye	6.73383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	245.2
PM7_COSMO_Volue_cubic_ang	265.26
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	3.1096379385691097
OPENEYE_Name	(4~{Z})-4-(2-amino-4-oxo-1~{H}-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILES	c1c[nH]c2c1C(=C3C(=O)N=C(N3)N)CCNC2=O
Canonical_SMILES	NC1=NC(=O)/C(=C/2CCNC(=O)c3c2cc[nH]3)/N1
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)/f/h14-15H,12H2
InChI_3D	1S/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)/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:29nCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/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;/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;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;1.4834,3.7205,0;3.15,-.8066,0;.434,-.9043,0;2.5534,2.5017,0;3.2116,4.1625,0;1.6395,-2.0957,0;-.0241,2.7667,0;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;2.9828,2.2456,0;3.6854,4.0025,0;3.1133,4.6527,0;
Duplicates	DB04367_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04367_p0_t0.sdf