CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06852_p0 (6169)

Formula C₂₃H₂₂ClN₅O

MW 419.91

InChIKey MOVBBVMDHIRCTG-OCEIMPISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.2418

PSA 76.81

MR 125.397

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.5291

PM7_Total_Energy_ev -4614.56203

PM7_Electronic_Energy_ev -41792.63195

PM7_Dipole_Debye 2.76528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 392.72

PM7_COSMO_Volue_cubic_ang 478.38

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 3.4851647406989854

OPENEYE_Name 3-(1~{H}-benzimidazol-2-yl)-6-chloro-4-[[(3~{S})-quinuclidin-3-yl]amino]-1~{H}-quinolin-2-one

SMILES c1ccc2c(c1)nc([nH]2)c3c(c4cc(ccc4[nH]c3=O)Cl)NC5CN6CCC5CC6

Canonical_SMILES Clc1ccc2c(c1)c(N[C@@H]1CN3CC[C@H]1CC3)c(c(=O)[nH]2)c1nc2c([nH]1)cccc2

InChI 1/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/f/h25-26,28H

InChI_3D 1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,17,18,19,20,7,21,22,12,8,11,9,10,23,15,14,13,16,30,28,24,25,26,27,29/E:(1,2)(3,4)(7,8)(9,10)(17,18)(26,27)/F:2,1,4,3,6,5,17,18,19,20,7,21,22,12,8,11,10,9,23,15,14,13,16,30,28,25,24,26,27,29/E:(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;s13d14;s15;;;s17;s18;;s17s18;s21s22;s9d13;s10s13;s11s16;s19s20s21;s14s23;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s28;/rC:6.9266,-2.6044,0;7.4343,-1.7361,0;5.926,-2.596,0;6.9414,-.8595,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;5.4274,-1.7291,0;5.9358,-.8598,0;1.7414,1.0089,0;;4.3437,-.5122,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.6977,-3.3872,0;-.7918,-4.6665,0;1.6143,-4.45,0;.1031,-5.7472,0;1.9686,-4.2025,0;-.3019,-3.3592,0;1.0737,-3.1218,0;4.4434,-1.5144,0;5.266,-.1078,0;2.6125,1.5125,0;1.4879,-5.5208,0;2.5941,-2.2553,0;4.3535,1.4968,0;-.8653,-.5013,0;7.1736,-3.0391,0;7.9343,-1.7403,0;5.6738,-3.0277,0;7.1938,-.4279,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;1.1446,-3.1629,0;.5893,-2.8991,0;-1.2226,-4.4128,0;-1.116,-5.0471,0;2.0814,-4.6284,0;1.9016,-4.0407,0;-.332,-5.9935,0;.2692,-6.2188,0;2.401,-4.4536,0;2.2917,-3.821,0;-.6208,-2.9741,0;.9049,-2.6512,0;5.3726,.3807,0;2.614,2.0125,0;3.0258,-2.5077,0;

Duplicates DB06852_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06852_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06852_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06852_p0.sdf

Formula	C₂₃H₂₂ClN₅O
MW	419.91
InChIKey	MOVBBVMDHIRCTG-OCEIMPISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.2418
PSA	76.81
MR	125.397
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.5291
PM7_Total_Energy_ev	-4614.56203
PM7_Electronic_Energy_ev	-41792.63195
PM7_Dipole_Debye	2.76528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	392.72
PM7_COSMO_Volue_cubic_ang	478.38
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	3.4851647406989854
OPENEYE_Name	3-(1~{H}-benzimidazol-2-yl)-6-chloro-4-[[(3~{S})-quinuclidin-3-yl]amino]-1~{H}-quinolin-2-one
SMILES	c1ccc2c(c1)nc([nH]2)c3c(c4cc(ccc4[nH]c3=O)Cl)NC5CN6CCC5CC6
Canonical_SMILES	Clc1ccc2c(c1)c(N[C@@H]1CN3CC[C@H]1CC3)c(c(=O)[nH]2)c1nc2c([nH]1)cccc2
InChI	1/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/f/h25-26,28H
InChI_3D	1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,17,18,19,20,7,21,22,12,8,11,9,10,23,15,14,13,16,30,28,24,25,26,27,29/E:(1,2)(3,4)(7,8)(9,10)(17,18)(26,27)/F:2,1,4,3,6,5,17,18,19,20,7,21,22,12,8,11,10,9,23,15,14,13,16,30,28,25,24,26,27,29/E:(7,8)(9,10)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;s13d14;s15;;;s17;s18;;s17s18;s21s22;s9d13;s10s13;s11s16;s19s20s21;s14s23;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s28;/rC:6.9266,-2.6044,0;7.4343,-1.7361,0;5.926,-2.596,0;6.9414,-.8595,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;5.4274,-1.7291,0;5.9358,-.8598,0;1.7414,1.0089,0;;4.3437,-.5122,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.6977,-3.3872,0;-.7918,-4.6665,0;1.6143,-4.45,0;.1031,-5.7472,0;1.9686,-4.2025,0;-.3019,-3.3592,0;1.0737,-3.1218,0;4.4434,-1.5144,0;5.266,-.1078,0;2.6125,1.5125,0;1.4879,-5.5208,0;2.5941,-2.2553,0;4.3535,1.4968,0;-.8653,-.5013,0;7.1736,-3.0391,0;7.9343,-1.7403,0;5.6738,-3.0277,0;7.1938,-.4279,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;1.1446,-3.1629,0;.5893,-2.8991,0;-1.2226,-4.4128,0;-1.116,-5.0471,0;2.0814,-4.6284,0;1.9016,-4.0407,0;-.332,-5.9935,0;.2692,-6.2188,0;2.401,-4.4536,0;2.2917,-3.821,0;-.6208,-2.9741,0;.9049,-2.6512,0;5.3726,.3807,0;2.614,2.0125,0;3.0258,-2.5077,0;
Duplicates	DB06852_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06852_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06852_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06852_p0.sdf