CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12067_t1 (9799)

Formula C₂₄H₂₁Cl₂FN₄O

MW 471.36

InChIKey HLUPWWBAEWIMAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.3778

PSA 50.49

MR 131.408

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.59483

PM7_Total_Energy_ev -5269.08693

PM7_Electronic_Energy_ev -46696.519

PM7_Dipole_Debye 4.57529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 426.68

PM7_COSMO_Volue_cubic_ang 527.28

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 3.2233611685625645

OPENEYE_Name [(6~{R},7~{S})-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2~{S})-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone

SMILES c1cc(ccc1C2CCCN2C(=O)C3C(=Nc4ccnn4C3c5ccc(c(c5)Cl)Cl)C)F

Canonical_SMILES Fc1ccc(cc1)[C@@H]1CCCN1C(=O)[C@H]1C(=Nc2n([C@@H]1c1ccc(c(c1)Cl)Cl)ncc2)C

InChI 1/C24H21Cl2FN4O/c1-14-22(24(32)30-12-2-3-20(30)15-4-7-17(27)8-5-15)23(31-21(29-14)10-11-28-31)16-6-9-18(25)19(26)13-16/h4-11,13,20,22-23H,2-3,12H2,1H3

InChI_3D 1S/C24H21Cl2FN4O/c1-14-22(24(32)30-12-2-3-20(30)15-4-7-17(27)8-5-15)23(31-21(29-14)10-11-28-31)16-6-9-18(25)19(26)13-16/h4-11,13,20,22-23H,2-3,12H2,1H3/t20-,22-,23+/m0/s1

AuxInfo 1/0/N:24,19,20,1,2,3,4,5,6,7,9,21,8,17,10,11,12,13,14,23,15,16,22,18,31,32,30,25,27,28,26,29/E:(4,5)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d8;s4d5;s6;s8d13;d7;;s16;s16;;s19;s19;s11s16;s10s20;s17;d9;s15s22s25;s15d17;s18s21s23;d18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;/rC:-5.2925,-1.0634,0;-5.7685,.6051,0;1.6566,2.7872,0;-6.2591,-1.3392,0;-6.7351,.3293,0;2.2976,3.5548,0;2.6938,-1.3184,0;2.9853,1.6713,0;3.2858,-.5036,0;-5.0521,-.0927,0;1.9955,1.8463,0;-6.9853,-.6442,0;3.2874,3.3798,0;3.6363,2.4371,0;1.736,-1.0071,0;;0,-1.0058,0;-1.7228,-.3072,0;-2.9756,1.9609,0;-3.7426,1.3169,0;-2.1288,1.4292,0;.868,.5079,0;-3.3692,.3875,0;-.8653,-1.507,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;-2.3671,.4576,0;-2.063,-1.2476,0;-7.947,-.9186,0;3.9283,4.1474,0;4.621,2.263,0;-4.9328,-1.4107,0;-5.6462,1.0899,0;1.1643,2.8742,0;-6.3793,-1.8245,0;-7.0933,.6781,0;2.1261,4.0245,0;2.8483,-1.7939,0;3.1547,1.2008,0;3.7858,-.5036,0;-.1728,.4692,0;-3.3352,2.3084,0;-2.6673,2.3545,0;-4.1843,1.0827,0;-4.022,1.7315,0;-1.9096,1.8785,0;-1.6587,1.259,0;.5459,.8903,0;-3.2827,-.105,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;

Duplicates DB12067_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t1.sdf

Formula	C₂₄H₂₁Cl₂FN₄O
MW	471.36
InChIKey	HLUPWWBAEWIMAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.3778
PSA	50.49
MR	131.408
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.59483
PM7_Total_Energy_ev	-5269.08693
PM7_Electronic_Energy_ev	-46696.519
PM7_Dipole_Debye	4.57529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	426.68
PM7_COSMO_Volue_cubic_ang	527.28
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	3.2233611685625645
OPENEYE_Name	[(6~{R},7~{S})-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2~{S})-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILES	c1cc(ccc1C2CCCN2C(=O)C3C(=Nc4ccnn4C3c5ccc(c(c5)Cl)Cl)C)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H]1CCCN1C(=O)[C@H]1C(=Nc2n([C@@H]1c1ccc(c(c1)Cl)Cl)ncc2)C
InChI	1/C24H21Cl2FN4O/c1-14-22(24(32)30-12-2-3-20(30)15-4-7-17(27)8-5-15)23(31-21(29-14)10-11-28-31)16-6-9-18(25)19(26)13-16/h4-11,13,20,22-23H,2-3,12H2,1H3
InChI_3D	1S/C24H21Cl2FN4O/c1-14-22(24(32)30-12-2-3-20(30)15-4-7-17(27)8-5-15)23(31-21(29-14)10-11-28-31)16-6-9-18(25)19(26)13-16/h4-11,13,20,22-23H,2-3,12H2,1H3/t20-,22-,23+/m0/s1
AuxInfo	1/0/N:24,19,20,1,2,3,4,5,6,7,9,21,8,17,10,11,12,13,14,23,15,16,22,18,31,32,30,25,27,28,26,29/E:(4,5)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d8;s4d5;s6;s8d13;d7;;s16;s16;;s19;s19;s11s16;s10s20;s17;d9;s15s22s25;s15d17;s18s21s23;d18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;/rC:-5.2925,-1.0634,0;-5.7685,.6051,0;1.6566,2.7872,0;-6.2591,-1.3392,0;-6.7351,.3293,0;2.2976,3.5548,0;2.6938,-1.3184,0;2.9853,1.6713,0;3.2858,-.5036,0;-5.0521,-.0927,0;1.9955,1.8463,0;-6.9853,-.6442,0;3.2874,3.3798,0;3.6363,2.4371,0;1.736,-1.0071,0;;0,-1.0058,0;-1.7228,-.3072,0;-2.9756,1.9609,0;-3.7426,1.3169,0;-2.1288,1.4292,0;.868,.5079,0;-3.3692,.3875,0;-.8653,-1.507,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;-2.3671,.4576,0;-2.063,-1.2476,0;-7.947,-.9186,0;3.9283,4.1474,0;4.621,2.263,0;-4.9328,-1.4107,0;-5.6462,1.0899,0;1.1643,2.8742,0;-6.3793,-1.8245,0;-7.0933,.6781,0;2.1261,4.0245,0;2.8483,-1.7939,0;3.1547,1.2008,0;3.7858,-.5036,0;-.1728,.4692,0;-3.3352,2.3084,0;-2.6673,2.3545,0;-4.1843,1.0827,0;-4.022,1.7315,0;-1.9096,1.8785,0;-1.6587,1.259,0;.5459,.8903,0;-3.2827,-.105,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;
Duplicates	DB12067_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t1.sdf