CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05608_t0 (5518)

Formula C₂₂H₁₆N₄O₄

MW 400.39

InChIKey OVSKGTONMLKNPZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 3.8888

PSA 105.69

MR 117.186

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.46177

PM7_Total_Energy_ev -4839.59244

PM7_Electronic_Energy_ev -40637.42721

PM7_Dipole_Debye 3.384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 369.95

PM7_COSMO_Volue_cubic_ang 445.56

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 3.5902374892765225

OPENEYE_Name 3-(1-methylindol-3-yl)-4-(1-methyl-6-nitro-indol-3-yl)pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4cn(c5c4ccc(c5)[N+](=O)[O-])C

Canonical_SMILES O=C1NC(=O)C(=C1c1cn(c2c1ccc(c2)[N](=O)O)C)c1cn(c2c1cccc2)C

InChI 1/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)/f/h23H

InChI_3D 1S/C22H17N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,29,30)(H,23,27,28)

AuxInfo 1/1/N:21,22,1,2,3,5,6,4,7,8,9,16,10,11,12,13,14,15,17,18,19,20,25,23,24,26,28,29,27,30/E:(29,30)/F:m/E:m/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3;s4;d8s10;d9s11;d5s10;s7d11;s6d7;s12;s13d17;s17;s18;;;s8s14s21;s9s15s22;s19s20;s16;s26;d19;d20;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.3584,-3.031,0;7.5463,-1.2962,0;3.2858,.5023,0;4.9959,-.6928,0;1.736,-.0012,0;5.9535,-2.0113,0;2.6938,-.3125,0;4.9957,-1.7,0;1.736,1.0058,0;6.5455,-1.1968,0;7.9498,-2.2174,0;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;3.0028,2.268,0;6.4948,1.2823,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;8.944,-2.3251,0;9.3478,-3.2399,0;1.6478,-2.7848,0;4.9967,-3.877,0;9.5343,-1.518,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.561,-3.4881,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.9703,1.1276,0;6.0193,1.4369,0;6.6494,1.7578,0;3.076,-4.0738,0;

Duplicates DB05608_t0;DB05608_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05608_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05608_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05608_t0.sdf

Formula	C₂₂H₁₆N₄O₄
MW	400.39
InChIKey	OVSKGTONMLKNPZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	3.8888
PSA	105.69
MR	117.186
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.46177
PM7_Total_Energy_ev	-4839.59244
PM7_Electronic_Energy_ev	-40637.42721
PM7_Dipole_Debye	3.384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	369.95
PM7_COSMO_Volue_cubic_ang	445.56
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	3.5902374892765225
OPENEYE_Name	3-(1-methylindol-3-yl)-4-(1-methyl-6-nitro-indol-3-yl)pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(cn2C)C3=C(C(=O)NC3=O)c4cn(c5c4ccc(c5)[N+](=O)[O-])C
Canonical_SMILES	O=C1NC(=O)C(=C1c1cn(c2c1ccc(c2)[N](=O)O)C)c1cn(c2c1cccc2)C
InChI	1/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)/f/h23H
InChI_3D	1S/C22H17N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,29,30)(H,23,27,28)
AuxInfo	1/1/N:21,22,1,2,3,5,6,4,7,8,9,16,10,11,12,13,14,15,17,18,19,20,25,23,24,26,28,29,27,30/E:(29,30)/F:m/E:m/CRV:26.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3;s4;d8s10;d9s11;d5s10;s7d11;s6d7;s12;s13d17;s17;s18;;;s8s14s21;s9s15s22;s19s20;s16;s26;d19;d20;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s25;/rC:;0,1.0058,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.3584,-3.031,0;7.5463,-1.2962,0;3.2858,.5023,0;4.9959,-.6928,0;1.736,-.0012,0;5.9535,-2.0113,0;2.6938,-.3125,0;4.9957,-1.7,0;1.736,1.0058,0;6.5455,-1.1968,0;7.9498,-2.2174,0;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;3.0028,2.268,0;6.4948,1.2823,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;8.944,-2.3251,0;9.3478,-3.2399,0;1.6478,-2.7848,0;4.9967,-3.877,0;9.5343,-1.518,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.561,-3.4881,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.9703,1.1276,0;6.0193,1.4369,0;6.6494,1.7578,0;3.076,-4.0738,0;
Duplicates	DB05608_t0;DB05608_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05608_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05608_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05608_t0.sdf