CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03777_p7 (4061)

Formula C₂₅H₂₅N₄O₂

MW 413.5

InChIKey QMGUOJYZJKLOLH-FVUMZQLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 2.5532

PSA 71.33

MR 128.425

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.13269

PM7_Total_Energy_ev -4735.41892

PM7_Electronic_Energy_ev -44740.38406

PM7_Dipole_Debye 23.18333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -4.038

PM7_COSMO_Area_square_ang 384.76

PM7_COSMO_Volue_cubic_ang 508.58

PM7_Electron_Affinity_ev 4.038

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 6.75

PM7_Global_Hardness_ev 3.375

PM7_Global_Softness_ev 0.2962962962962963

PM7_Chemical_Potential_ev -7.413

PM7_Electronigativity_ev 7.413

PM7_Back_Donation_Energy_ev -0.84375

PM7_Electrophilicity_ev 8.141121333333333

OPENEYE_Name 3-[3-[4-(1~{H}-indol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C

InChI 1/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/p+1/fC25H25N4O2/h27-28H/q+1

InChI_3D 1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/p+1

AuxInfo 1/1/N:21,22,1,2,3,4,23,5,6,7,8,25,24,9,10,11,12,13,14,15,16,17,18,19,20,26,28,29,27,30,31/E:(1,2)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;;;s23;s23;s9s15;s10s16s24;s19s20;s21s22s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;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;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;8.1415,3.1128,0;7.4998,4.373,0;6.5721,1.52,0;6.2629,.569,0;6.8813,2.471,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;7.1906,3.422,0;1.6478,-2.7848,0;4.9967,-3.877,0;-.4327,-.2506,0;7.561,-3.4881,0;-.4337,1.2545,0;8.4469,-2.2713,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;7.9869,2.6373,0;8.2962,3.5883,0;8.617,2.9582,0;7.0243,4.5276,0;7.9753,4.2184,0;7.6544,4.8485,0;6.0966,1.6746,0;7.0476,1.3654,0;5.7874,.7236,0;6.7384,.4144,0;7.3568,2.3164,0;6.4058,2.6256,0;2.8483,1.7924,0;3.076,-4.0738,0;6.7151,3.5766,0;

Duplicates DB03777_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p7.sdf

Formula	C₂₅H₂₅N₄O₂
MW	413.5
InChIKey	QMGUOJYZJKLOLH-FVUMZQLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	2.5532
PSA	71.33
MR	128.425
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.13269
PM7_Total_Energy_ev	-4735.41892
PM7_Electronic_Energy_ev	-44740.38406
PM7_Dipole_Debye	23.18333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-4.038
PM7_COSMO_Area_square_ang	384.76
PM7_COSMO_Volue_cubic_ang	508.58
PM7_Electron_Affinity_ev	4.038
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	6.75
PM7_Global_Hardness_ev	3.375
PM7_Global_Softness_ev	0.2962962962962963
PM7_Chemical_Potential_ev	-7.413
PM7_Electronigativity_ev	7.413
PM7_Back_Donation_Energy_ev	-0.84375
PM7_Electrophilicity_ev	8.141121333333333
OPENEYE_Name	3-[3-[4-(1~{H}-indol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C
InChI	1/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/p+1/fC25H25N4O2/h27-28H/q+1
InChI_3D	1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/p+1
AuxInfo	1/1/N:21,22,1,2,3,4,23,5,6,7,8,25,24,9,10,11,12,13,14,15,16,17,18,19,20,26,28,29,27,30,31/E:(1,2)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;;;s23;s23;s9s15;s10s16s24;s19s20;s21s22s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;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;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;8.1415,3.1128,0;7.4998,4.373,0;6.5721,1.52,0;6.2629,.569,0;6.8813,2.471,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;7.1906,3.422,0;1.6478,-2.7848,0;4.9967,-3.877,0;-.4327,-.2506,0;7.561,-3.4881,0;-.4337,1.2545,0;8.4469,-2.2713,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;7.9869,2.6373,0;8.2962,3.5883,0;8.617,2.9582,0;7.0243,4.5276,0;7.9753,4.2184,0;7.6544,4.8485,0;6.0966,1.6746,0;7.0476,1.3654,0;5.7874,.7236,0;6.7384,.4144,0;7.3568,2.3164,0;6.4058,2.6256,0;2.8483,1.7924,0;3.076,-4.0738,0;6.7151,3.5766,0;
Duplicates	DB03777_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03777_p7.sdf