CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08087_t1 (7635)

Formula C₁₇H₁₂N₃O₃

MW 306.3

InChIKey KCKSSZPSWNJGCS-GSAMPUGSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.80658

PSA 91.18

MR 84.3558

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.4378

PM7_Total_Energy_ev -3695.35791

PM7_Electronic_Energy_ev -26405.95273

PM7_Dipole_Debye 4.46152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.01

PM7_LUMO_Energy_ev 1.543

PM7_COSMO_Area_square_ang 306.07

PM7_COSMO_Volue_cubic_ang 344.84

PM7_Electron_Affinity_ev -1.543

PM7_Ionization_Energy_ev 4.01

PM7_Energy_Gap_ev 5.553

PM7_Global_Hardness_ev 2.7765

PM7_Global_Softness_ev 0.3601656762110571

PM7_Chemical_Potential_ev -1.2335

PM7_Electronigativity_ev 1.2335

PM7_Back_Donation_Energy_ev -0.694125

PM7_Electrophilicity_ev 0.2740000450207095

OPENEYE_Name (7~{R})-2-(4-cyano-1-naphthyl)-7-hydroxy-3-oxo-6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-1-olate

SMILES C(#N)c1ccc(c2c1cccc2)n3c(c4n(c3=O)CCC4O)[O-]

Canonical_SMILES N#Cc1ccc(c2c1cccc2)n1c(=O)n2c(c1O)[C@@H](CC2)O

InChI 1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/p-1/fC17H12N3O3/h22h/q-1

InChI_3D 1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/m1/s1

AuxInfo 1/1/N:2,3,5,6,4,7,14,15,1,8,9,10,11,17,16,12,13,18,20,19,23,21,22/F:m/rA:35cCCCCCCCCCCCCCCCCCNNNO-OOHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;s1d4;d5s8;d6s9;d7s10;;;;s14;d12;s14s16;t1;s11s12s13;s13s15s16;s12;d13;s17;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s23;/rC:-7.845,.0741,0;-6.313,2.6585,0;-5.3074,2.6457,0;-6.3551,-.8161,0;-6.8219,1.797,0;-4.8107,1.7714,0;-5.3495,-.8276,0;-6.8451,.0613,0;-6.3352,.9215,0;-5.3295,.91,0;-4.8339,.0382,0;-2.4879,.8237,0;-2.5043,-.7942,0;;-.5952,-.8105,0;-1.54,.5051,0;-.5871,.8166,0;-8.8449,.087,0;-3.084,.0206,0;-1.5501,-.4949,0;-2.7873,1.7778,0;-2.8229,-1.7421,0;-.9934,1.7303,0;-6.5581,3.0943,0;-5.0532,3.0762,0;-6.6107,-1.2458,0;-7.3218,1.8035,0;-4.3108,1.765,0;-5.1049,-1.2637,0;.3732,.3327,0;.3699,-.3364,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.1534,1.0654,0;-1.4906,1.7828,0;

Duplicates DB08087_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t1.sdf

Formula	C₁₇H₁₂N₃O₃
MW	306.3
InChIKey	KCKSSZPSWNJGCS-GSAMPUGSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.80658
PSA	91.18
MR	84.3558
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.4378
PM7_Total_Energy_ev	-3695.35791
PM7_Electronic_Energy_ev	-26405.95273
PM7_Dipole_Debye	4.46152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.01
PM7_LUMO_Energy_ev	1.543
PM7_COSMO_Area_square_ang	306.07
PM7_COSMO_Volue_cubic_ang	344.84
PM7_Electron_Affinity_ev	-1.543
PM7_Ionization_Energy_ev	4.01
PM7_Energy_Gap_ev	5.553
PM7_Global_Hardness_ev	2.7765
PM7_Global_Softness_ev	0.3601656762110571
PM7_Chemical_Potential_ev	-1.2335
PM7_Electronigativity_ev	1.2335
PM7_Back_Donation_Energy_ev	-0.694125
PM7_Electrophilicity_ev	0.2740000450207095
OPENEYE_Name	(7~{R})-2-(4-cyano-1-naphthyl)-7-hydroxy-3-oxo-6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-1-olate
SMILES	C(#N)c1ccc(c2c1cccc2)n3c(c4n(c3=O)CCC4O)[O-]
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)n1c(=O)n2c(c1O)[C@@H](CC2)O
InChI	1/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/p-1/fC17H12N3O3/h22h/q-1
InChI_3D	1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14,21-22H,7-8H2/t14-/m1/s1
AuxInfo	1/1/N:2,3,5,6,4,7,14,15,1,8,9,10,11,17,16,12,13,18,20,19,23,21,22/F:m/rA:35cCCCCCCCCCCCCCCCCCNNNO-OOHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;s1d4;d5s8;d6s9;d7s10;;;;s14;d12;s14s16;t1;s11s12s13;s13s15s16;s12;d13;s17;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s17;s23;/rC:-7.845,.0741,0;-6.313,2.6585,0;-5.3074,2.6457,0;-6.3551,-.8161,0;-6.8219,1.797,0;-4.8107,1.7714,0;-5.3495,-.8276,0;-6.8451,.0613,0;-6.3352,.9215,0;-5.3295,.91,0;-4.8339,.0382,0;-2.4879,.8237,0;-2.5043,-.7942,0;;-.5952,-.8105,0;-1.54,.5051,0;-.5871,.8166,0;-8.8449,.087,0;-3.084,.0206,0;-1.5501,-.4949,0;-2.7873,1.7778,0;-2.8229,-1.7421,0;-.9934,1.7303,0;-6.5581,3.0943,0;-5.0532,3.0762,0;-6.6107,-1.2458,0;-7.3218,1.8035,0;-4.3108,1.765,0;-5.1049,-1.2637,0;.3732,.3327,0;.3699,-.3364,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.1534,1.0654,0;-1.4906,1.7828,0;
Duplicates	DB08087_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t1.sdf