CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08087_t0 (7634)

Formula C₁₇H₁₃N₃O₃

MW 307.31

InChIKey NHBIWLQQJPSMNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

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 1.1

logP 1.61618

PSA 84.64

MR 89.5668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.82373

PM7_Total_Energy_ev -3706.83155

PM7_Electronic_Energy_ev -27081.40253

PM7_Dipole_Debye 8.88977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 303.14

PM7_COSMO_Volue_cubic_ang 347.06

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.5139622566017605

OPENEYE_Name 4-[(7~{R},7~{a}~{S})-7-hydroxy-1,3-dioxo-5,6,7,7~{a}-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile

SMILES C(#N)c1ccc(c2c1cccc2)N3C(=O)C4C(CCN4C3=O)O

Canonical_SMILES N#Cc1ccc(c2c1cccc2)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O

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/h1-6,14-15,21H,7-8H2

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/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1

AuxInfo 1/0/N:2,3,5,6,4,7,14,15,1,8,9,10,11,17,16,12,13,18,20,19,23,21,22/rA:36cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;s1d4;d5s8;d6s9;d7s10;;;;s14;s12;s14s16;t1;s11s12s13;s13s15s16;d12;d13;s17;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;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;-1.2981,2.4156,0;-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;-1.5379,1.0051,0;-.1534,1.0654,0;-1.0041,2.82,0;

Duplicates DB08087_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t0.sdf

Formula	C₁₇H₁₃N₃O₃
MW	307.31
InChIKey	NHBIWLQQJPSMNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
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	1.1
logP	1.61618
PSA	84.64
MR	89.5668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.82373
PM7_Total_Energy_ev	-3706.83155
PM7_Electronic_Energy_ev	-27081.40253
PM7_Dipole_Debye	8.88977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	303.14
PM7_COSMO_Volue_cubic_ang	347.06
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.5139622566017605
OPENEYE_Name	4-[(7~{R},7~{a}~{S})-7-hydroxy-1,3-dioxo-5,6,7,7~{a}-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
SMILES	C(#N)c1ccc(c2c1cccc2)N3C(=O)C4C(CCN4C3=O)O
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O
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/h1-6,14-15,21H,7-8H2
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/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1
AuxInfo	1/0/N:2,3,5,6,4,7,14,15,1,8,9,10,11,17,16,12,13,18,20,19,23,21,22/rA:36cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;s1d4;d5s8;d6s9;d7s10;;;;s14;s12;s14s16;t1;s11s12s13;s13s15s16;d12;d13;s17;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;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;-1.2981,2.4156,0;-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;-1.5379,1.0051,0;-.1534,1.0654,0;-1.0041,2.82,0;
Duplicates	DB08087_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08087_t0.sdf