CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11614_p0 (9323)

Formula C₂₆H₂₆ClN₃

MW 415.96

InChIKey WUZYKBABMWJHDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.5728

PSA 29.02

MR 127.623

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.61478

PM7_Total_Energy_ev -4369.28478

PM7_Electronic_Energy_ev -39512.59256

PM7_Dipole_Debye 6.91584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 424.54

PM7_COSMO_Volue_cubic_ang 508.15

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.489196782608696

OPENEYE_Name 13-chloro-2-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

SMILES c1cc2c(nc1)C(=C3CCN(CC3)Cc4cc(cnc4)C)c5ccc(cc5CC2)Cl

Canonical_SMILES Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1

InChI 1/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3

InChI_3D 1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3

AuxInfo 1/0/N:25,1,3,19,20,4,2,21,22,7,23,24,6,5,8,9,26,13,14,18,11,12,15,10,17,16,30,27,28,29/E:(8,9)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;;s2;s3;s5d10;d6s8;s6d9;s4d5;d11;s10s16;d17;s11;s12s19;s18;s18;s21;s22;s13;s14;d8s9;d7s16;s23s24s26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;2.0068,-7.2808,0;.2313,-.9837,0;2.8788,-8.7809,0;3.7419,-7.2758,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.0068,-8.2808,0;2.8699,-6.7757,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.1415,-8.7821,0;2.8655,-5.7758,0;3.7508,-8.2809,0;1.2003,-1.2778,0;2.8611,-4.7758,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;1.573,-7.0321,0;-.1333,-1.3258,0;2.8788,-9.2809,0;4.1734,-7.0232,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.8909,-8.3495,0;1.3922,-9.2148,0;.7089,-9.0328,0;2.3655,-5.7779,0;3.3655,-5.7736,0;

Duplicates DB11614_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p0.sdf

Formula	C₂₆H₂₆ClN₃
MW	415.96
InChIKey	WUZYKBABMWJHDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.5728
PSA	29.02
MR	127.623
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.61478
PM7_Total_Energy_ev	-4369.28478
PM7_Electronic_Energy_ev	-39512.59256
PM7_Dipole_Debye	6.91584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	424.54
PM7_COSMO_Volue_cubic_ang	508.15
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.489196782608696
OPENEYE_Name	13-chloro-2-[1-[(5-methyl-3-pyridyl)methyl]-4-piperidylidene]-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES	c1cc2c(nc1)C(=C3CCN(CC3)Cc4cc(cnc4)C)c5ccc(cc5CC2)Cl
Canonical_SMILES	Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
InChI	1/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
InChI_3D	1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
AuxInfo	1/0/N:25,1,3,19,20,4,2,21,22,7,23,24,6,5,8,9,26,13,14,18,11,12,15,10,17,16,30,27,28,29/E:(8,9)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;;s2;s3;s5d10;d6s8;s6d9;s4d5;d11;s10s16;d17;s11;s12s19;s18;s18;s21;s22;s13;s14;d8s9;d7s16;s23s24s26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;2.0068,-7.2808,0;.2313,-.9837,0;2.8788,-8.7809,0;3.7419,-7.2758,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.0068,-8.2808,0;2.8699,-6.7757,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.1415,-8.7821,0;2.8655,-5.7758,0;3.7508,-8.2809,0;1.2003,-1.2778,0;2.8611,-4.7758,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;5.0185,1.2086,0;1.573,-7.0321,0;-.1333,-1.3258,0;2.8788,-9.2809,0;4.1734,-7.0232,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.8909,-8.3495,0;1.3922,-9.2148,0;.7089,-9.0328,0;2.3655,-5.7779,0;3.3655,-5.7736,0;
Duplicates	DB11614_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p0.sdf