CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07354_p7 (6787)

Formula C₁₉H₁₅NO₄

MW 321.33

InChIKey LXDREMZQGAILJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.5519

PSA 49.81

MR 89.237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.47336

PM7_Total_Energy_ev -3901.20674

PM7_Electronic_Energy_ev -28063.91073

PM7_Dipole_Debye 3.16405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 321.33

PM7_COSMO_Volue_cubic_ang 358.59

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.222021442294497

OPENEYE_Name 15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2,4(8),9,13,15,17,19-octaene

SMILES c1c2cnc-3c(c2cc(c1OC)OC)Cc4c3cc5c(c4)OCO5

Canonical_SMILES COc1cc2cnc3c(c2cc1OC)Cc1c3cc2c(c1)OCO2

InChI 1/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3

InChI_3D 1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3

AuxInfo 1/0/N:18,19,16,4,1,2,3,5,17,9,6,7,8,10,13,14,12,11,15,20,23,24,22,21/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;d1s5;d2s6;d3;d4s8;s7;s3;s4d11;s1;s2d13;s8d10;s9s10;;;;d5s15;s11s17;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;1,-1.732,0;-2.7226,-3.9559,0;-1.1045,-5.1314,0;-1.5,-.866,0;-.5,-.866,0;0,-1.732,0;-1.809,-3.5491,0;-1,-4.1369,0;-.5,-2.5981,0;-2.8271,-4.9504,0;-2.0181,-5.5382,0;1,0,0;1.5,-.866,0;-1.5,-2.5981,0;-.191,-3.5491,0;-3.3271,-6.4892,0;1,1.7321,0;3,0,0;-2,-1.7321,0;-3.6361,-5.5382,0;-2.3271,-6.4892,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-3.1271,-3.662,0;-.7,-5.4253,0;-1.75,-.433,0;.2658,-3.3458,0;.059,-3.9821,0;-3.2748,-6.9865,0;-3.8162,-6.5932,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;3.433,-.25,0;2.567,.25,0;3.25,.433,0;

Duplicates DB07354_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07354_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07354_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07354_p7.sdf

Formula	C₁₉H₁₅NO₄
MW	321.33
InChIKey	LXDREMZQGAILJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.5519
PSA	49.81
MR	89.237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.47336
PM7_Total_Energy_ev	-3901.20674
PM7_Electronic_Energy_ev	-28063.91073
PM7_Dipole_Debye	3.16405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	321.33
PM7_COSMO_Volue_cubic_ang	358.59
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.222021442294497
OPENEYE_Name	15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2,4(8),9,13,15,17,19-octaene
SMILES	c1c2cnc-3c(c2cc(c1OC)OC)Cc4c3cc5c(c4)OCO5
Canonical_SMILES	COc1cc2cnc3c(c2cc1OC)Cc1c3cc2c(c1)OCO2
InChI	1/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3
InChI_3D	1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3
AuxInfo	1/0/N:18,19,16,4,1,2,3,5,17,9,6,7,8,10,13,14,12,11,15,20,23,24,22,21/rA:39nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;d1s5;d2s6;d3;d4s8;s7;s3;s4d11;s1;s2d13;s8d10;s9s10;;;;d5s15;s11s17;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;1,-1.732,0;-2.7226,-3.9559,0;-1.1045,-5.1314,0;-1.5,-.866,0;-.5,-.866,0;0,-1.732,0;-1.809,-3.5491,0;-1,-4.1369,0;-.5,-2.5981,0;-2.8271,-4.9504,0;-2.0181,-5.5382,0;1,0,0;1.5,-.866,0;-1.5,-2.5981,0;-.191,-3.5491,0;-3.3271,-6.4892,0;1,1.7321,0;3,0,0;-2,-1.7321,0;-3.6361,-5.5382,0;-2.3271,-6.4892,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-3.1271,-3.662,0;-.7,-5.4253,0;-1.75,-.433,0;.2658,-3.3458,0;.059,-3.9821,0;-3.2748,-6.9865,0;-3.8162,-6.5932,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;3.433,-.25,0;2.567,.25,0;3.25,.433,0;
Duplicates	DB07354_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07354_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07354_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07354_p7.sdf