CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12782_p7 (10564)

Formula C₂₄H₂₄Cl₂N₃O

MW 441.38

InChIKey MQWMHMZNBGQNMT-WMYFACIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.5395

PSA 50.45

MR 124.231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.02546

PM7_Total_Energy_ev -4652.71758

PM7_Electronic_Energy_ev -43530.36769

PM7_Dipole_Debye 4.73642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.581

PM7_LUMO_Energy_ev -3.745

PM7_COSMO_Area_square_ang 391.67

PM7_COSMO_Volue_cubic_ang 502.29

PM7_Electron_Affinity_ev 3.745

PM7_Ionization_Energy_ev 12.581

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -8.163

PM7_Electronigativity_ev 8.163

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 7.541259506564056

OPENEYE_Name (1~{R},5~{S})-8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol

SMILES c1ccc(c(c1)C(c2ccccc2Cl)[NH+]3C4CCC3CC(C4)(c5ncccn5)O)Cl

Canonical_SMILES Clc1ccccc1C(c1ccccc1Cl)[N@@H+]1[C@@H]2CC[C@H]1C[C@@](C2)(O)c1ncccn1

InChI 1/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/p+1/fC24H24Cl2N3O/h29H/q+1

InChI_3D 1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/p+1/t16-,17+,24-

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,17,18,10,11,19,20,21,22,12,13,14,15,24,16,23,29,30,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(25,26)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;s9;d5;d6;d7s12;d8s13;;;s17;;;s17s19;s18s20;s16s19s20;s12s13;s10d16;d11s16;s21s22s24;s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s28;s27;/rC:-.5836,6.7698,0;-6.1445,5.0205,0;-1.1154,7.6167,0;-6.1933,6.0194,0;-1.046,5.8831,0;-5.2578,4.5582,0;-2.1198,7.5765,0;-5.3468,6.5614,0;2.969,-.4636,0;2.3381,-1.246,0;2.606,.4682,0;-2.0504,5.8429,0;-4.4112,5.1002,0;-2.5924,6.6894,0;-4.4514,6.1046,0;.9876,-.1572,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.8595,4.2911,0;1.3443,-1.0967,0;1.6184,.6253,0;-1.9728,3.8288,0;-.4952,-.8688,0;-3.5916,6.6494,0;-3.6093,6.6438,0;-.084,6.7898,0;-6.5656,4.7509,0;-.8823,8.059,0;-6.6377,6.2486,0;-.7783,5.4608,0;-5.2355,4.0587,0;-2.3857,7.9999,0;-5.3712,7.0608,0;3.4631,-.5401,0;2.5196,-1.7119,0;2.9198,.8575,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-.2428,-1.3004,0;-1.5826,4.1415,0;

Duplicates DB12782_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p7.sdf

Formula	C₂₄H₂₄Cl₂N₃O
MW	441.38
InChIKey	MQWMHMZNBGQNMT-WMYFACIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.5395
PSA	50.45
MR	124.231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.02546
PM7_Total_Energy_ev	-4652.71758
PM7_Electronic_Energy_ev	-43530.36769
PM7_Dipole_Debye	4.73642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.581
PM7_LUMO_Energy_ev	-3.745
PM7_COSMO_Area_square_ang	391.67
PM7_COSMO_Volue_cubic_ang	502.29
PM7_Electron_Affinity_ev	3.745
PM7_Ionization_Energy_ev	12.581
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-8.163
PM7_Electronigativity_ev	8.163
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	7.541259506564056
OPENEYE_Name	(1~{R},5~{S})-8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-2-yl-8-azoniabicyclo[3.2.1]octan-3-ol
SMILES	c1ccc(c(c1)C(c2ccccc2Cl)[NH+]3C4CCC3CC(C4)(c5ncccn5)O)Cl
Canonical_SMILES	Clc1ccccc1C(c1ccccc1Cl)[N@@H+]1[C@@H]2CC[C@H]1C[C@@](C2)(O)c1ncccn1
InChI	1/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/p+1/fC24H24Cl2N3O/h29H/q+1
InChI_3D	1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/p+1/t16-,17+,24-
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,17,18,10,11,19,20,21,22,12,13,14,15,24,16,23,29,30,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(25,26)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;s9;d5;d6;d7s12;d8s13;;;s17;;;s17s19;s18s20;s16s19s20;s12s13;s10d16;d11s16;s21s22s24;s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s28;s27;/rC:-.5836,6.7698,0;-6.1445,5.0205,0;-1.1154,7.6167,0;-6.1933,6.0194,0;-1.046,5.8831,0;-5.2578,4.5582,0;-2.1198,7.5765,0;-5.3468,6.5614,0;2.969,-.4636,0;2.3381,-1.246,0;2.606,.4682,0;-2.0504,5.8429,0;-4.4112,5.1002,0;-2.5924,6.6894,0;-4.4514,6.1046,0;.9876,-.1572,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.8595,4.2911,0;1.3443,-1.0967,0;1.6184,.6253,0;-1.9728,3.8288,0;-.4952,-.8688,0;-3.5916,6.6494,0;-3.6093,6.6438,0;-.084,6.7898,0;-6.5656,4.7509,0;-.8823,8.059,0;-6.6377,6.2486,0;-.7783,5.4608,0;-5.2355,4.0587,0;-2.3857,7.9999,0;-5.3712,7.0608,0;3.4631,-.5401,0;2.5196,-1.7119,0;2.9198,.8575,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-.2428,-1.3004,0;-1.5826,4.1415,0;
Duplicates	DB12782_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p7.sdf