CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02842_p0 (3112)

Formula C₁₉H₂₂N₄O

MW 322.41

InChIKey VNWAULKXOPRJEL-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.6238

PSA 71.25

MR 98.7736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.72607

PM7_Total_Energy_ev -3670.15834

PM7_Electronic_Energy_ev -29631.96645

PM7_Dipole_Debye 10.05217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 346.1

PM7_COSMO_Volue_cubic_ang 399.39

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 3.733037019301606

OPENEYE_Name 9-amino-~{N}-[3-(dimethylamino)propyl]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCN(C)C)N

Canonical_SMILES CN(CCCNC(=O)c1cccc2c1nc1ccccc1c2N)C

InChI 1/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)/f/h21H,20H2

InChI_3D 1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)

AuxInfo 1/1/N:15,16,1,2,3,17,4,5,6,7,18,19,8,9,10,11,13,12,14,21,22,20,23,24/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;s9s10;s8d9;s10;;;;s17;s17;s11d12;s13;s14s18;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3412,-2.5068,0;6.0681,-7.5086,0;4.336,-7.5068,0;5.2046,-5.0077,0;5.2056,-4.0077,0;5.2036,-6.0077,0;2.6038,-1.5046,0;2.5985,1.5067,0;5.2067,-3.0077,0;5.2025,-7.0077,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.3185,-7.0758,0;5.8176,-7.9413,0;6.5008,-7.759,0;4.0865,-7.0735,0;4.5856,-7.9401,0;3.9027,-7.7563,0;5.7046,-5.0082,0;4.7046,-5.0072,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.7036,-6.0082,0;4.7036,-6.0072,0;2.1648,1.7555,0;3.0309,1.7579,0;5.6399,-2.7581,0;

Duplicates DB02842_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02842_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02842_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02842_p0.sdf

Formula	C₁₉H₂₂N₄O
MW	322.41
InChIKey	VNWAULKXOPRJEL-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.6238
PSA	71.25
MR	98.7736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.72607
PM7_Total_Energy_ev	-3670.15834
PM7_Electronic_Energy_ev	-29631.96645
PM7_Dipole_Debye	10.05217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	346.1
PM7_COSMO_Volue_cubic_ang	399.39
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	3.733037019301606
OPENEYE_Name	9-amino-~{N}-[3-(dimethylamino)propyl]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCN(C)C)N
Canonical_SMILES	CN(CCCNC(=O)c1cccc2c1nc1ccccc1c2N)C
InChI	1/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)/f/h21H,20H2
InChI_3D	1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)
AuxInfo	1/1/N:15,16,1,2,3,17,4,5,6,7,18,19,8,9,10,11,13,12,14,21,22,20,23,24/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5;d6;d7s8;s9s10;s8d9;s10;;;;s17;s17;s11d12;s13;s14s18;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;4.3412,-2.5068,0;6.0681,-7.5086,0;4.336,-7.5068,0;5.2046,-5.0077,0;5.2056,-4.0077,0;5.2036,-6.0077,0;2.6038,-1.5046,0;2.5985,1.5067,0;5.2067,-3.0077,0;5.2025,-7.0077,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;6.3185,-7.0758,0;5.8176,-7.9413,0;6.5008,-7.759,0;4.0865,-7.0735,0;4.5856,-7.9401,0;3.9027,-7.7563,0;5.7046,-5.0082,0;4.7046,-5.0072,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.7036,-6.0082,0;4.7036,-6.0072,0;2.1648,1.7555,0;3.0309,1.7579,0;5.6399,-2.7581,0;
Duplicates	DB02842_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02842_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02842_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02842_p0.sdf