CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12467_s0_p7_t0 (10231)

Formula C₂₀H₁₄NO₃

MW 316.34

InChIKey KAYRGFYBCCETPE-CTPHOVBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.7659

PSA 55.65

MR 92.0842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.51364

PM7_Total_Energy_ev -3708.7895

PM7_Electronic_Energy_ev -28631.52714

PM7_Dipole_Debye 7.60083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.017

PM7_LUMO_Energy_ev -5.361

PM7_COSMO_Area_square_ang 305.13

PM7_COSMO_Volue_cubic_ang 358.58

PM7_Electron_Affinity_ev 5.361

PM7_Ionization_Energy_ev 13.017

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -9.189

PM7_Electronigativity_ev 9.189

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 11.028960423197493

OPENEYE_Name (1~{R},12~{R},20~{S})-20-methyl-20-azoniapentacyclo[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)c5ccccc5C3[NH+]4C

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

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/p+1/fC20H14NO3/h21H/q+1

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/p+1/t16-,17-/m1/s1

AuxInfo 1/1/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/F:m/rA:38cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/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;s21;/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;5.1287,-2.3177,0;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;5.3852,-1.8884,0;4.8723,-2.7469,0;5.558,-2.5741,0;4.5702,-1.4047,0;

Duplicates DB12467_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p7_t0.sdf

Formula	C₂₀H₁₄NO₃
MW	316.34
InChIKey	KAYRGFYBCCETPE-CTPHOVBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.7659
PSA	55.65
MR	92.0842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.51364
PM7_Total_Energy_ev	-3708.7895
PM7_Electronic_Energy_ev	-28631.52714
PM7_Dipole_Debye	7.60083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.017
PM7_LUMO_Energy_ev	-5.361
PM7_COSMO_Area_square_ang	305.13
PM7_COSMO_Volue_cubic_ang	358.58
PM7_Electron_Affinity_ev	5.361
PM7_Ionization_Energy_ev	13.017
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-9.189
PM7_Electronigativity_ev	9.189
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	11.028960423197493
OPENEYE_Name	(1~{R},12~{R},20~{S})-20-methyl-20-azoniapentacyclo[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)c5ccccc5C3[NH+]4C
Canonical_SMILES	O=C1c2ccccc2C(=O)C2=C1[C@H]1c3ccccc3C(=O)[C@@H]2[N@H+]1C
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/p+1/fC20H14NO3/h21H/q+1
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/p+1/t16-,17-/m1/s1
AuxInfo	1/1/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/F:m/rA:38cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/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;s21;/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;5.1287,-2.3177,0;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;5.3852,-1.8884,0;4.8723,-2.7469,0;5.558,-2.5741,0;4.5702,-1.4047,0;
Duplicates	DB12467_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12467_s0_p7_t0.sdf