CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00613_p0 (673)

Formula C₂₀H₂₂ClN₃O

MW 355.87

InChIKey OVCDSSHSILBFBN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.2522

PSA 48.39

MR 105.41

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.13143

PM7_Total_Energy_ev -3873.4058

PM7_Electronic_Energy_ev -30738.01901

PM7_Dipole_Debye 4.50444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 375.46

PM7_COSMO_Volue_cubic_ang 432.46

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.11

PM7_Global_Hardness_ev 3.555

PM7_Global_Softness_ev 0.2812939521800281

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.88875

PM7_Electrophilicity_ev 3.2432073136427566

OPENEYE_Name 4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol

SMILES c1cc(cc2c1c(ccn2)Nc3ccc(c(c3)CN(CC)CC)O)Cl

Canonical_SMILES CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC

InChI 1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:16,17,19,20,4,2,1,3,5,8,6,7,18,10,15,12,9,13,11,14,25,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d5;s1;s6;s7s9;s2d6;s5d9;s3d10;s4d7;;;s10;s16;s17;s8d11;s12s13;s18s19s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:.8707,-.4993,0;4.9764,-1.891,0;5.8441,-2.3985,0;;3.4805,-.0073,0;4.1005,-3.3887,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9682,-3.8962,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8444,-3.4036,0;0,1.0089,0;3.2106,-6.8813,0;6.6746,-6.9108,0;4.9597,-4.8961,0;4.0809,-6.3887,0;5.8129,-6.4035,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.9511,-5.8961,0;6.7076,-3.9084,0;-.8675,1.5063,0;.8712,-.9993,0;4.9784,-1.391,0;6.2777,-2.1496,0;-.4326,-.2506,0;3.9121,-.2597,0;3.6657,-3.6357,0;.8707,2.0185,0;3.9191,1.2491,0;2.9643,-6.4462,0;3.4569,-7.3164,0;2.7755,-7.1276,0;6.4209,-7.3417,0;6.9283,-6.48,0;7.1055,-7.1645,0;4.4597,-4.8919,0;5.4597,-4.9004,0;4.3272,-6.8238,0;3.8346,-5.9536,0;6.0666,-5.9726,0;5.5592,-6.8343,0;2.1639,-1.7529,0;7.142,-3.6609,0;

Duplicates DB00613_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00613_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00613_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00613_p0.sdf

Formula	C₂₀H₂₂ClN₃O
MW	355.87
InChIKey	OVCDSSHSILBFBN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.2522
PSA	48.39
MR	105.41
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.13143
PM7_Total_Energy_ev	-3873.4058
PM7_Electronic_Energy_ev	-30738.01901
PM7_Dipole_Debye	4.50444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	375.46
PM7_COSMO_Volue_cubic_ang	432.46
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.11
PM7_Global_Hardness_ev	3.555
PM7_Global_Softness_ev	0.2812939521800281
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.88875
PM7_Electrophilicity_ev	3.2432073136427566
OPENEYE_Name	4-[(7-chloro-4-quinolyl)amino]-2-(diethylaminomethyl)phenol
SMILES	c1cc(cc2c1c(ccn2)Nc3ccc(c(c3)CN(CC)CC)O)Cl
Canonical_SMILES	CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC
InChI	1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:16,17,19,20,4,2,1,3,5,8,6,7,18,10,15,12,9,13,11,14,25,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;d5;s1;s6;s7s9;s2d6;s5d9;s3d10;s4d7;;;s10;s16;s17;s8d11;s12s13;s18s19s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:.8707,-.4993,0;4.9764,-1.891,0;5.8441,-2.3985,0;;3.4805,-.0073,0;4.1005,-3.3887,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;4.9682,-3.8962,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8444,-3.4036,0;0,1.0089,0;3.2106,-6.8813,0;6.6746,-6.9108,0;4.9597,-4.8961,0;4.0809,-6.3887,0;5.8129,-6.4035,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.9511,-5.8961,0;6.7076,-3.9084,0;-.8675,1.5063,0;.8712,-.9993,0;4.9784,-1.391,0;6.2777,-2.1496,0;-.4326,-.2506,0;3.9121,-.2597,0;3.6657,-3.6357,0;.8707,2.0185,0;3.9191,1.2491,0;2.9643,-6.4462,0;3.4569,-7.3164,0;2.7755,-7.1276,0;6.4209,-7.3417,0;6.9283,-6.48,0;7.1055,-7.1645,0;4.4597,-4.8919,0;5.4597,-4.9004,0;4.3272,-6.8238,0;3.8346,-5.9536,0;6.0666,-5.9726,0;5.5592,-6.8343,0;2.1639,-1.7529,0;7.142,-3.6609,0;
Duplicates	DB00613_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00613_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00613_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00613_p0.sdf