CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11614_p7 (9324)

Formula C₂₆H₂₇ClN₃

MW 416.97

InChIKey WUZYKBABMWJHDL-MJILVLCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.787

PSA 30.22

MR 128.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.03493

PM7_Total_Energy_ev -4376.6846

PM7_Electronic_Energy_ev -39977.98193

PM7_Dipole_Debye 11.97438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.671

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 426.13

PM7_COSMO_Volue_cubic_ang 512.67

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 11.671

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -7.8305

PM7_Electronigativity_ev 7.8305

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 7.982909809920583

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

SMILES c1cc2c(nc1)C(=C3CC[NH+](CC3)Cc4cc(cnc4)C)c5ccc(cc5CC2)Cl

Canonical_SMILES Cc1cncc(c1)C[N@@H+]1CC/C(=C/2c3ccc(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/p+1/fC26H27ClN3/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;4.3074,-7.8135,0;.2313,-.9837,0;5.9408,-8.3989,0;5.6312,-6.6917,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;4.9518,-8.5783,0;4.6421,-6.8711,0;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;4.613,-9.5191,0;3.9945,-6.1092,0;6.2856,-7.4547,0;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;3.8155,-7.9027,0;-.1333,-1.3258,0;6.263,-8.7812,0;5.7985,-6.2205,0;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;4.1426,-9.3497,0;5.0834,-9.6885,0;4.4436,-9.9896,0;3.6135,-6.433,0;4.3754,-5.7853,0;2.5406,-5.1596,0;

Duplicates DB11614_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p7.sdf

Formula	C₂₆H₂₇ClN₃
MW	416.97
InChIKey	WUZYKBABMWJHDL-MJILVLCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.787
PSA	30.22
MR	128.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.03493
PM7_Total_Energy_ev	-4376.6846
PM7_Electronic_Energy_ev	-39977.98193
PM7_Dipole_Debye	11.97438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.671
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	426.13
PM7_COSMO_Volue_cubic_ang	512.67
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	11.671
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-7.8305
PM7_Electronigativity_ev	7.8305
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	7.982909809920583
OPENEYE_Name	13-chloro-2-[1-[(5-methyl-3-pyridyl)methyl]piperidin-1-ium-4-ylidene]-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES	c1cc2c(nc1)C(=C3CC[NH+](CC3)Cc4cc(cnc4)C)c5ccc(cc5CC2)Cl
Canonical_SMILES	Cc1cncc(c1)C[N@@H+]1CC/C(=C/2c3ccc(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/p+1/fC26H27ClN3/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;4.3074,-7.8135,0;.2313,-.9837,0;5.9408,-8.3989,0;5.6312,-6.6917,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;4.9518,-8.5783,0;4.6421,-6.8711,0;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;4.613,-9.5191,0;3.9945,-6.1092,0;6.2856,-7.4547,0;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;3.8155,-7.9027,0;-.1333,-1.3258,0;6.263,-8.7812,0;5.7985,-6.2205,0;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;4.1426,-9.3497,0;5.0834,-9.6885,0;4.4436,-9.9896,0;3.6135,-6.433,0;4.3754,-5.7853,0;2.5406,-5.1596,0;
Duplicates	DB11614_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11614_p7.sdf