CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07457_p7 (6906)

Formula C₂₃H₂₁N₄O₂

MW 385.44

InChIKey APYXQTXFRIDSGE-WJWPRFMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.6506

PSA 94.53

MR 118.623

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.9817

PM7_Total_Energy_ev -4435.70801

PM7_Electronic_Energy_ev -39850.364

PM7_Dipole_Debye 21.75071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.012

PM7_LUMO_Energy_ev -3.806

PM7_COSMO_Area_square_ang 357.64

PM7_COSMO_Volue_cubic_ang 456.08

PM7_Electron_Affinity_ev 3.806

PM7_Ionization_Energy_ev 11.012

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -7.409

PM7_Electronigativity_ev 7.409

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 7.617718706633361

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

SMILES c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC[NH3+]

Canonical_SMILES [NH3+]CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2

InChI 1/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/p+1/fC23H21N4O2/h24,26H/q+1

InChI_3D 1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/p+1

AuxInfo 1/1/N:1,2,3,4,21,5,6,7,8,23,22,9,10,11,12,13,14,15,16,17,18,19,20,27,24,26,25,28,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s21;s21;s9s15;s10s16s22;s19s20;s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;s27;/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;6.5721,1.52,0;6.2629,.569,0;7.5231,1.2108,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;8.4741,.9016,0;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;6.0966,1.6746,0;6.7267,1.9955,0;5.7874,.7236,0;6.7384,.4144,0;7.3685,.7353,0;7.6777,1.6863,0;2.8483,1.7924,0;3.076,-4.0738,0;8.3195,.4261,0;8.6287,1.3771,0;8.9496,.747,0;

Duplicates DB07457_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p7.sdf

Formula	C₂₃H₂₁N₄O₂
MW	385.44
InChIKey	APYXQTXFRIDSGE-WJWPRFMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.6506
PSA	94.53
MR	118.623
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.9817
PM7_Total_Energy_ev	-4435.70801
PM7_Electronic_Energy_ev	-39850.364
PM7_Dipole_Debye	21.75071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.012
PM7_LUMO_Energy_ev	-3.806
PM7_COSMO_Area_square_ang	357.64
PM7_COSMO_Volue_cubic_ang	456.08
PM7_Electron_Affinity_ev	3.806
PM7_Ionization_Energy_ev	11.012
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-7.409
PM7_Electronigativity_ev	7.409
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	7.617718706633361
OPENEYE_Name	3-[3-[4-(1~{H}-indol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propylammonium
SMILES	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
InChI	1/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/p+1/fC23H21N4O2/h24,26H/q+1
InChI_3D	1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/p+1
AuxInfo	1/1/N:1,2,3,4,21,5,6,7,8,23,22,9,10,11,12,13,14,15,16,17,18,19,20,27,24,26,25,28,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s21;s21;s9s15;s10s16s22;s19s20;s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s26;s27;s27;s27;/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;6.5721,1.52,0;6.2629,.569,0;7.5231,1.2108,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;8.4741,.9016,0;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;6.0966,1.6746,0;6.7267,1.9955,0;5.7874,.7236,0;6.7384,.4144,0;7.3685,.7353,0;7.6777,1.6863,0;2.8483,1.7924,0;3.076,-4.0738,0;8.3195,.4261,0;8.6287,1.3771,0;8.9496,.747,0;
Duplicates	DB07457_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07457_p7.sdf