CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17384 (13436)

Formula C₂₀H₁₉ClN₆O

MW 394.86

InChIKey DQFCVOOFMXEPOC-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.9268

PSA 82.72

MR 113.493

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.73301

PM7_Total_Energy_ev -4390.11721

PM7_Electronic_Energy_ev -36451.34054

PM7_Dipole_Debye 3.01549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.138

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 380.76

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.138

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 2.493174548212637

OPENEYE_Name 4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,6,8,10,12-hexaen-13-yl]morpholine

SMILES c1ccc(c(c1)C2=Nc3c([nH]nc3Nc4c2cnc(c4)N5CCOCC5)C)Cl

Canonical_SMILES Clc1ccccc1c1nc2c(C)[nH]nc2[nH]c2c1cnc(c2)N1CCOCC1

InChI 1/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)/f/h23,25H

InChI_3D 1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)

AuxInfo 1/1/N:20,1,2,3,4,16,17,18,19,5,6,12,7,8,11,10,13,9,15,14,28,21,25,23,24,22,26,27/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d6;;d5s8;d4s7;d9;s5;s9;s7s8;;;s16;s17;s12;s6d13;d14;s9d15;s12s22;s10s14;s13s16s17;s18s19;s11;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s24;s25;/rC:-2.6443,-4.611,0;-2.8725,-5.5846,0;-1.6886,-4.3163,0;-2.1376,-6.2705,0;1.7335,-1.9975,0;.0015,-2.9975,0;-.9538,-5.0022,0;.8675,-3.4975,0;2.3958,-5.1447,0;1.7335,-2.9975,0;-1.1746,-5.9828,0;3.0076,-5.9357,0;.8675,-1.4975,0;2.9592,-4.3184,0;.7185,-4.4863,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.5168,-7.6155,0;.0015,-1.9975,0;3.919,-4.5988,0;1.3986,-5.2194,0;3.9489,-5.5984,0;2.6644,-3.3628,0;.8675,-.4975,0;.8675,1.5129,0;-.4435,-6.6651,0;-3.0098,-4.2698,0;-3.3509,-5.7299,0;-1.5766,-3.829,0;-2.2518,-6.7573,0;2.1665,-1.7475,0;-.4315,-3.2475,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.9968,-7.7557,0;2.0369,-7.4753,0;2.3766,-8.0954,0;4.3621,-5.8801,0;3.0309,-3.0228,0;

Duplicates DB17384

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17384.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17384.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17384.sdf

Formula	C₂₀H₁₉ClN₆O
MW	394.86
InChIKey	DQFCVOOFMXEPOC-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.9268
PSA	82.72
MR	113.493
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.73301
PM7_Total_Energy_ev	-4390.11721
PM7_Electronic_Energy_ev	-36451.34054
PM7_Dipole_Debye	3.01549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.138
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	380.76
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.138
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	2.493174548212637
OPENEYE_Name	4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,6,8,10,12-hexaen-13-yl]morpholine
SMILES	c1ccc(c(c1)C2=Nc3c([nH]nc3Nc4c2cnc(c4)N5CCOCC5)C)Cl
Canonical_SMILES	Clc1ccccc1c1nc2c(C)[nH]nc2[nH]c2c1cnc(c2)N1CCOCC1
InChI	1/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)/f/h23,25H
InChI_3D	1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)
AuxInfo	1/1/N:20,1,2,3,4,16,17,18,19,5,6,12,7,8,11,10,13,9,15,14,28,21,25,23,24,22,26,27/E:(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d6;;d5s8;d4s7;d9;s5;s9;s7s8;;;s16;s17;s12;s6d13;d14;s9d15;s12s22;s10s14;s13s16s17;s18s19;s11;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s24;s25;/rC:-2.6443,-4.611,0;-2.8725,-5.5846,0;-1.6886,-4.3163,0;-2.1376,-6.2705,0;1.7335,-1.9975,0;.0015,-2.9975,0;-.9538,-5.0022,0;.8675,-3.4975,0;2.3958,-5.1447,0;1.7335,-2.9975,0;-1.1746,-5.9828,0;3.0076,-5.9357,0;.8675,-1.4975,0;2.9592,-4.3184,0;.7185,-4.4863,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.5168,-7.6155,0;.0015,-1.9975,0;3.919,-4.5988,0;1.3986,-5.2194,0;3.9489,-5.5984,0;2.6644,-3.3628,0;.8675,-.4975,0;.8675,1.5129,0;-.4435,-6.6651,0;-3.0098,-4.2698,0;-3.3509,-5.7299,0;-1.5766,-3.829,0;-2.2518,-6.7573,0;2.1665,-1.7475,0;-.4315,-3.2475,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.9968,-7.7557,0;2.0369,-7.4753,0;2.3766,-8.0954,0;4.3621,-5.8801,0;3.0309,-3.0228,0;
Duplicates	DB17384
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17384.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17384.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17384.sdf