CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06517_p7 (5896)

Formula C₂₃H₂₅N₄O₂

MW 389.48

InChIKey ACAXGYADTLFREX-FPSCTRBONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 2.5985

PSA 68.55

MR 117.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.10194

PM7_Total_Energy_ev -4490.26995

PM7_Electronic_Energy_ev -39126.70752

PM7_Dipole_Debye 19.91457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 399.87

PM7_COSMO_Volue_cubic_ang 470.5

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 6.441

PM7_Global_Hardness_ev 3.2205

PM7_Global_Softness_ev 0.3105107902499612

PM7_Chemical_Potential_ev -7.3785

PM7_Electronigativity_ev 7.3785

PM7_Back_Donation_Energy_ev -0.805125

PM7_Electrophilicity_ev 8.452454937121566

OPENEYE_Name [(2~{R})-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propyl]-dimethyl-ammonium

SMILES c1cc2c(ccc3c2nc4c(cccc4n3)C(=O)NC(C)C[NH+](C)C)c(c1)OC

Canonical_SMILES COc1cccc2c1ccc1c2nc2c(n1)cccc2C(=O)N[C@@H](C[NH+](C)C)C

InChI 1/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/p+1/fC23H25N4O2/h24,27H/q+1

InChI_3D 1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/p+1/t14-/m1/s1

AuxInfo 1/1/N:18,19,20,21,2,1,3,5,6,8,4,7,22,23,10,9,11,12,13,16,14,15,17,26,24,25,27,28,29/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;d4;s1;s3;s4d9;s5;d6;s7;s9s13;d11s12;d8s10;s11;;;;;;s18s22;s12d13;d14s15;s17s23;s19s20s22;d17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;s27;/rC:-.874,.5136,0;-6.1156,-2.5002,0;-1.7588,.0143,0;-.8964,-2.5132,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-1.771,-3.0096,0;;-1.7617,-.9968,0;-.8877,-1.5106,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-4.3742,-1.4914,0;-.0106,-1.0132,0;-5.2449,.7682,0;-7.1109,2.2682,0;-5.1109,4.2682,0;-6.1109,5.2682,0;2.3675,-1.4098,0;-6.1109,3.2682,0;-6.1109,2.2682,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-6.1109,1.2682,0;-6.1109,4.2682,0;-4.3789,1.2682,0;1.4969,-1.9019,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-2.1902,.267,0;-.4654,-2.7667,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-1.774,-3.5096,0;.4353,.2461,0;-7.1109,2.7682,0;-7.1109,1.7682,0;-7.6109,2.2682,0;-5.1109,3.7682,0;-5.1109,4.7682,0;-4.6109,4.2682,0;-5.6109,5.2682,0;-6.6109,5.2682,0;-6.1109,5.7682,0;2.6135,-1.8451,0;2.1214,-.9746,0;2.8027,-1.1638,0;-5.6109,3.2682,0;-6.6109,3.2682,0;-5.6109,2.2682,0;-6.5439,1.0182,0;-6.6109,4.2682,0;

Duplicates DB06517_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06517_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06517_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06517_p7.sdf

Formula	C₂₃H₂₅N₄O₂
MW	389.48
InChIKey	ACAXGYADTLFREX-FPSCTRBONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	2.5985
PSA	68.55
MR	117.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.10194
PM7_Total_Energy_ev	-4490.26995
PM7_Electronic_Energy_ev	-39126.70752
PM7_Dipole_Debye	19.91457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	399.87
PM7_COSMO_Volue_cubic_ang	470.5
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	6.441
PM7_Global_Hardness_ev	3.2205
PM7_Global_Softness_ev	0.3105107902499612
PM7_Chemical_Potential_ev	-7.3785
PM7_Electronigativity_ev	7.3785
PM7_Back_Donation_Energy_ev	-0.805125
PM7_Electrophilicity_ev	8.452454937121566
OPENEYE_Name	[(2~{R})-2-[(4-methoxybenzo[a]phenazine-11-carbonyl)amino]propyl]-dimethyl-ammonium
SMILES	c1cc2c(ccc3c2nc4c(cccc4n3)C(=O)NC(C)C[NH+](C)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1ccc1c2nc2c(n1)cccc2C(=O)N[C@@H](C[NH+](C)C)C
InChI	1/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/p+1/fC23H25N4O2/h24,27H/q+1
InChI_3D	1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)/p+1/t14-/m1/s1
AuxInfo	1/1/N:18,19,20,21,2,1,3,5,6,8,4,7,22,23,10,9,11,12,13,16,14,15,17,26,24,25,27,28,29/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s2;d4;s1;s3;s4d9;s5;d6;s7;s9s13;d11s12;d8s10;s11;;;;;;s18s22;s12d13;d14s15;s17s23;s19s20s22;d17;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;s27;/rC:-.874,.5136,0;-6.1156,-2.5002,0;-1.7588,.0143,0;-.8964,-2.5132,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-1.771,-3.0096,0;;-1.7617,-.9968,0;-.8877,-1.5106,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-4.3742,-1.4914,0;-.0106,-1.0132,0;-5.2449,.7682,0;-7.1109,2.2682,0;-5.1109,4.2682,0;-6.1109,5.2682,0;2.3675,-1.4098,0;-6.1109,3.2682,0;-6.1109,2.2682,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-6.1109,1.2682,0;-6.1109,4.2682,0;-4.3789,1.2682,0;1.4969,-1.9019,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-2.1902,.267,0;-.4654,-2.7667,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-1.774,-3.5096,0;.4353,.2461,0;-7.1109,2.7682,0;-7.1109,1.7682,0;-7.6109,2.2682,0;-5.1109,3.7682,0;-5.1109,4.7682,0;-4.6109,4.2682,0;-5.6109,5.2682,0;-6.6109,5.2682,0;-6.1109,5.7682,0;2.6135,-1.8451,0;2.1214,-.9746,0;2.8027,-1.1638,0;-5.6109,3.2682,0;-6.6109,3.2682,0;-5.6109,2.2682,0;-6.5439,1.0182,0;-6.6109,4.2682,0;
Duplicates	DB06517_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06517_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06517_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06517_p7.sdf