CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12467_s0_p0_t0 (10230)

Formula C₂₀H₁₃NO₃

MW 315.33

InChIKey KAYRGFYBCCETPE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.5517

PSA 54.45

MR 91.1215

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.80457

PM7_Total_Energy_ev -3701.99194

PM7_Electronic_Energy_ev -28220.91646

PM7_Dipole_Debye 4.36745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -2.059

PM7_COSMO_Area_square_ang 303.24

PM7_COSMO_Volue_cubic_ang 355.68

PM7_Electron_Affinity_ev 2.059

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -5.9145

PM7_Electronigativity_ev 5.9145

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 4.536546524445598

OPENEYE_Name (1~{R},12~{R},20~{S})-20-methyl-20-azapentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{13,18}]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione

SMILES c1ccc2c(c1)C(=O)C3=C(C2=O)C4C(=O)c5ccccc5C3N4C

Canonical_SMILES O=C1c2ccccc2C(=O)C2=C1[C@H]1c3ccccc3C(=O)[C@@H]2N1C

InChI 1/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3

InChI_3D 1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3/t16-,17-/m1/s1

AuxInfo 1/0/N:20,4,3,1,2,8,7,5,6,12,11,9,10,16,17,18,19,13,14,15,21,22,23,24/rA:37cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;s11;s13;s14d16;s12s16;s15s17;;s18s19s20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s20;s20;/rC:;-.5,-.866,0;6.4055,-1.978,0;6.1251,-1.0181,0;1,0,0;0,-1.7321,0;5.7144,-2.7008,0;5.1536,-.781,0;1.5,-.866,0;1,-1.7321,0;4.743,-2.4637,0;4.4625,-1.5038,0;2.5,-.866,0;1.5,-2.5981,0;4.1673,-3.2814,0;3,-1.7321,0;2.5,-2.5981,0;3.5372,-1.1246,0;3.1691,-3.3412,0;5.2514,-1.6115,0;4.2703,-1.8048,0;3,0,0;1,-3.4641,0;4.6543,-4.1548,0;-.25,.433,0;-1,-.866,0;6.8913,-2.0965,0;6.4706,-.6567,0;1.25,.433,0;-.25,-2.1651,0;5.8547,-3.1807,0;5.0134,-.3011,0;3.5073,-.6255,0;2.9795,-3.8039,0;5.1548,-1.1209,0;5.3481,-2.1021,0;5.742,-1.5149,0;

Duplicates DB12467_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p0_t0.sdf

Formula	C₂₀H₁₃NO₃
MW	315.33
InChIKey	KAYRGFYBCCETPE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.5517
PSA	54.45
MR	91.1215
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.80457
PM7_Total_Energy_ev	-3701.99194
PM7_Electronic_Energy_ev	-28220.91646
PM7_Dipole_Debye	4.36745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-2.059
PM7_COSMO_Area_square_ang	303.24
PM7_COSMO_Volue_cubic_ang	355.68
PM7_Electron_Affinity_ev	2.059
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-5.9145
PM7_Electronigativity_ev	5.9145
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	4.536546524445598
OPENEYE_Name	(1~{R},12~{R},20~{S})-20-methyl-20-azapentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{13,18}]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione
SMILES	c1ccc2c(c1)C(=O)C3=C(C2=O)C4C(=O)c5ccccc5C3N4C
Canonical_SMILES	O=C1c2ccccc2C(=O)C2=C1[C@H]1c3ccccc3C(=O)[C@@H]2N1C
InChI	1/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3
InChI_3D	1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3/t16-,17-/m1/s1
AuxInfo	1/0/N:20,4,3,1,2,8,7,5,6,12,11,9,10,16,17,18,19,13,14,15,21,22,23,24/rA:37cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;s11;s13;s14d16;s12s16;s15s17;;s18s19s20;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s20;s20;/rC:;-.5,-.866,0;6.4055,-1.978,0;6.1251,-1.0181,0;1,0,0;0,-1.7321,0;5.7144,-2.7008,0;5.1536,-.781,0;1.5,-.866,0;1,-1.7321,0;4.743,-2.4637,0;4.4625,-1.5038,0;2.5,-.866,0;1.5,-2.5981,0;4.1673,-3.2814,0;3,-1.7321,0;2.5,-2.5981,0;3.5372,-1.1246,0;3.1691,-3.3412,0;5.2514,-1.6115,0;4.2703,-1.8048,0;3,0,0;1,-3.4641,0;4.6543,-4.1548,0;-.25,.433,0;-1,-.866,0;6.8913,-2.0965,0;6.4706,-.6567,0;1.25,.433,0;-.25,-2.1651,0;5.8547,-3.1807,0;5.0134,-.3011,0;3.5073,-.6255,0;2.9795,-3.8039,0;5.1548,-1.1209,0;5.3481,-2.1021,0;5.742,-1.5149,0;
Duplicates	DB12467_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p0_t0.sdf