CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03067_t0 (3342)

Formula C₂₈H₁₈N₄O₁₁

MW 586.47

InChIKey VFYAZSTYKPFSFL-IFKVPNOHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 15

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.09

logP 6.1715

PSA 241.35

MR 149.788

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.2293

PM7_Total_Energy_ev -7668.80706

PM7_Electronic_Energy_ev -67356.40543

PM7_Dipole_Debye 9.24099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 542.15

PM7_COSMO_Volue_cubic_ang 620.06

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -5.5545

PM7_Electronigativity_ev 5.5545

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 4.103267755020615

OPENEYE_Name 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid

SMILES c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)NC(=O)c3cccc(c3)[N+](=O)[O-])Oc4ccc(c(c4)C(=O)O)C(=O)O

Canonical_SMILES O=C(c1cccc(c1)[N](=O)O)Nc1cc(ccc1Oc1ccc(c(c1)C(=O)O)C(=O)O)NC(=O)c1cccc(c1)[N](=O)O

InChI 1/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/f/h29-30,35,37H

InChI_3D 1S/C28H20N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)

AuxInfo 1/1/N:1,2,3,4,7,8,6,9,5,10,11,12,14,13,15,16,19,21,22,23,17,18,20,24,25,26,27,28,29,30,31,32,35,36,37,41,38,42,33,39,34,40,43/E:(35,36)(37,38)(39,40)(41,42)/F:1,2,3,4,7,8,6,9,5,10,11,12,14,13,15,16,19,21,22,23,17,18,20,24,25,26,27,28,29,30,31,32,35,36,41,37,42,38,33,39,34,40,43/E:(39,40)(41,42)/CRV:31.5,32.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;;;s3d11;s4d12;s5;s13d17;s6d14;s14;d7s11;d8s12;s9d13;s10d20;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s31;s32;d25;d26;d27;d28;d31;d32;s27;s28;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;s41;s42;/rC:-.8675,.4975,0;2.577,-5.5038,0;;2.5858,-4.5038,0;8.4652,.864,0;4.3302,.495,0;-.8675,1.5027,0;3.4446,-6.0115,0;7.5939,.3627,0;5.2,-.0089,0;.8675,1.5027,0;4.3208,-4.514,0;8.4593,-1.1411,0;3.4605,-1.0063,0;.8675,.4975,0;3.4533,-4.0063,0;9.3291,.3602,0;9.3305,-.6398,0;3.4648,-.0063,0;4.3303,-1.5102,0;0,2.0104,0;4.3209,-5.5191,0;7.5866,-.6424,0;5.2044,-1.014,0;1.7328,-.0038,0;3.4577,-3.0063,0;10.1958,.859,0;10.1965,-1.1398,0;2.5995,.495,0;4.3259,-2.5101,0;0,3.0104,0;5.184,-6.0242,0;-.866,3.5104,0;5.1781,-7.0242,0;1.7313,-1.0038,0;2.5939,-2.5025,0;10.1973,1.859,0;11.0626,-.6398,0;.866,3.5104,0;6.0529,-5.5293,0;11.0611,.3577,0;10.1965,-2.1398,0;6.0697,-1.5152,0;-1.3001,.2469,0;2.1422,-5.7506,0;0,-.5,0;2.1542,-4.2512,0;8.4667,1.364,0;4.3302,.995,0;-1.3012,1.7514,0;3.4402,-6.5114,0;7.162,.6146,0;5.6326,.2418,0;1.3012,1.7514,0;4.7546,-4.2653,0;8.46,-1.6411,0;3.0268,-1.255,0;2.6003,.995,0;4.7578,-2.762,0;11.4945,.6071,0;10.6296,-2.3898,0;

Duplicates DB03067_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t0.sdf

Formula	C₂₈H₁₈N₄O₁₁
MW	586.47
InChIKey	VFYAZSTYKPFSFL-IFKVPNOHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	15
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.09
logP	6.1715
PSA	241.35
MR	149.788
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.2293
PM7_Total_Energy_ev	-7668.80706
PM7_Electronic_Energy_ev	-67356.40543
PM7_Dipole_Debye	9.24099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	542.15
PM7_COSMO_Volue_cubic_ang	620.06
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-5.5545
PM7_Electronigativity_ev	5.5545
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	4.103267755020615
OPENEYE_Name	4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2)NC(=O)c3cccc(c3)[N+](=O)[O-])Oc4ccc(c(c4)C(=O)O)C(=O)O
Canonical_SMILES	O=C(c1cccc(c1)[N](=O)O)Nc1cc(ccc1Oc1ccc(c(c1)C(=O)O)C(=O)O)NC(=O)c1cccc(c1)[N](=O)O
InChI	1/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/f/h29-30,35,37H
InChI_3D	1S/C28H20N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
AuxInfo	1/1/N:1,2,3,4,7,8,6,9,5,10,11,12,14,13,15,16,19,21,22,23,17,18,20,24,25,26,27,28,29,30,31,32,35,36,37,41,38,42,33,39,34,40,43/E:(35,36)(37,38)(39,40)(41,42)/F:1,2,3,4,7,8,6,9,5,10,11,12,14,13,15,16,19,21,22,23,17,18,20,24,25,26,27,28,29,30,31,32,35,36,41,37,42,38,33,39,34,40,43/E:(39,40)(41,42)/CRV:31.5,32.5/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;;;s3d11;s4d12;s5;s13d17;s6d14;s14;d7s11;d8s12;s9d13;s10d20;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s31;s32;d25;d26;d27;d28;d31;d32;s27;s28;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;s41;s42;/rC:-.8675,.4975,0;2.577,-5.5038,0;;2.5858,-4.5038,0;8.4652,.864,0;4.3302,.495,0;-.8675,1.5027,0;3.4446,-6.0115,0;7.5939,.3627,0;5.2,-.0089,0;.8675,1.5027,0;4.3208,-4.514,0;8.4593,-1.1411,0;3.4605,-1.0063,0;.8675,.4975,0;3.4533,-4.0063,0;9.3291,.3602,0;9.3305,-.6398,0;3.4648,-.0063,0;4.3303,-1.5102,0;0,2.0104,0;4.3209,-5.5191,0;7.5866,-.6424,0;5.2044,-1.014,0;1.7328,-.0038,0;3.4577,-3.0063,0;10.1958,.859,0;10.1965,-1.1398,0;2.5995,.495,0;4.3259,-2.5101,0;0,3.0104,0;5.184,-6.0242,0;-.866,3.5104,0;5.1781,-7.0242,0;1.7313,-1.0038,0;2.5939,-2.5025,0;10.1973,1.859,0;11.0626,-.6398,0;.866,3.5104,0;6.0529,-5.5293,0;11.0611,.3577,0;10.1965,-2.1398,0;6.0697,-1.5152,0;-1.3001,.2469,0;2.1422,-5.7506,0;0,-.5,0;2.1542,-4.2512,0;8.4667,1.364,0;4.3302,.995,0;-1.3012,1.7514,0;3.4402,-6.5114,0;7.162,.6146,0;5.6326,.2418,0;1.3012,1.7514,0;4.7546,-4.2653,0;8.46,-1.6411,0;3.0268,-1.255,0;2.6003,.995,0;4.7578,-2.762,0;11.4945,.6071,0;10.6296,-2.3898,0;
Duplicates	DB03067_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t0.sdf