CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12782_p0 (10563)

Formula C₂₄H₂₃Cl₂N₃O

MW 440.37

InChIKey MQWMHMZNBGQNMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.3253

PSA 49.25

MR 123.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.23442

PM7_Total_Energy_ev -4645.06528

PM7_Electronic_Energy_ev -43110.39787

PM7_Dipole_Debye 0.53767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 392.18

PM7_COSMO_Volue_cubic_ang 503.23

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 2.7347701505500868

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

SMILES c1ccc(c(c1)C(c2ccccc2Cl)N3C4CCC3CC(C4)(c5ncccn5)O)Cl

Canonical_SMILES Clc1ccccc1C(c1ccccc1Cl)N1[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

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/t16-,17+,24-

AuxInfo 1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.503,4.1994,0;-4.4734,3.7129,0;.9217,5.1075,0;-5.0601,4.5228,0;-.4923,4.1021,0;-3.4782,3.8102,0;.3392,5.9267,0;-4.6473,5.4393,0;2.969,-.4636,0;2.3381,-1.246,0;2.606,.4682,0;-1.0748,4.9213,0;-3.0653,4.7268,0;-.662,5.8378,0;-3.6478,5.5459,0;.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;;-2.0701,4.8241,0;1.3443,-1.0967,0;1.6184,.6253,0;-1.9728,3.8288,0;-.4952,-.8688,0;-1.2415,6.6528,0;-3.2371,6.4577,0;.7927,3.7919,0;-4.6788,3.257,0;1.4195,5.154,0;-5.5575,4.472,0;-.6997,3.6472,0;-3.1866,3.404,0;.5485,6.3808,0;-4.9406,5.8442,0;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;-2.1187,5.3217,0;-.2428,-1.3004,0;

Duplicates DB12782_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p0.sdf

Formula	C₂₄H₂₃Cl₂N₃O
MW	440.37
InChIKey	MQWMHMZNBGQNMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.3253
PSA	49.25
MR	123.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.23442
PM7_Total_Energy_ev	-4645.06528
PM7_Electronic_Energy_ev	-43110.39787
PM7_Dipole_Debye	0.53767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	392.18
PM7_COSMO_Volue_cubic_ang	503.23
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	2.7347701505500868
OPENEYE_Name	(1~{R},5~{S})-8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol
SMILES	c1ccc(c(c1)C(c2ccccc2Cl)N3C4CCC3CC(C4)(c5ncccn5)O)Cl
Canonical_SMILES	Clc1ccccc1C(c1ccccc1Cl)N1[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
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/t16-,17+,24-
AuxInfo	1/0/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)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.503,4.1994,0;-4.4734,3.7129,0;.9217,5.1075,0;-5.0601,4.5228,0;-.4923,4.1021,0;-3.4782,3.8102,0;.3392,5.9267,0;-4.6473,5.4393,0;2.969,-.4636,0;2.3381,-1.246,0;2.606,.4682,0;-1.0748,4.9213,0;-3.0653,4.7268,0;-.662,5.8378,0;-3.6478,5.5459,0;.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;;-2.0701,4.8241,0;1.3443,-1.0967,0;1.6184,.6253,0;-1.9728,3.8288,0;-.4952,-.8688,0;-1.2415,6.6528,0;-3.2371,6.4577,0;.7927,3.7919,0;-4.6788,3.257,0;1.4195,5.154,0;-5.5575,4.472,0;-.6997,3.6472,0;-3.1866,3.404,0;.5485,6.3808,0;-4.9406,5.8442,0;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;-2.1187,5.3217,0;-.2428,-1.3004,0;
Duplicates	DB12782_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12782_p0.sdf