CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12067_t0 (9798)

Formula C₂₄H₂₁Cl₂FN₄O

MW 471.36

InChIKey LADJRPDOKVCQCG-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 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 6.0575

PSA 50.16

MR 130.64

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.05784

PM7_Total_Energy_ev -5269.24659

PM7_Electronic_Energy_ev -46607.50446

PM7_Dipole_Debye 8.22406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 430.6

PM7_COSMO_Volue_cubic_ang 530.51

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.581175

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

SMILES c1cc(ccc1C2CCCN2C(=O)C3=C(Nc4ccnn4C3c5ccc(c(c5)Cl)Cl)C)F

Canonical_SMILES Fc1ccc(cc1)[C@@H]1CCCN1C(=O)C1=C(C)Nc2n([C@@H]1c1ccc(c(c1)Cl)Cl)ncc2

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/h4-11,13,20,23,29H,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/h4-11,13,20,23,29H,2-3,12H2,1H3/t20-,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;;d16;s16;;s19;s19;s11s16;s10s20;s17;d9;s15s22s25;s15s17;s18s21s23;d18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s27;/rC:-4.7403,2.5828,0;-4.0341,4.1675,0;1.6566,2.7872,0;-5.6585,2.9919,0;-4.9522,4.5767,0;2.2976,3.5548,0;2.6938,-1.3184,0;2.9853,1.6713,0;3.2858,-.5036,0;-3.9328,3.1726,0;1.9955,1.8463,0;-5.7691,3.991,0;3.2874,3.3798,0;3.6363,2.4371,0;1.736,-1.0071,0;;0,-1.0058,0;-1.5181,.8706,0;-1.0223,3.4139,0;-2.0238,3.4125,0;-.7145,2.4625,0;.868,.5079,0;-2.3343,2.4603,0;-.8653,-1.507,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;-1.521,1.8706,0;-2.3827,.3681,0;-6.6825,4.398,0;3.9283,4.1474,0;4.621,2.263,0;-4.6875,2.0856,0;-3.629,4.4607,0;1.1643,2.8742,0;-6.0622,2.697,0;-5.0028,5.0741,0;2.1261,4.0245,0;2.8483,-1.7939,0;3.1547,1.2008,0;3.7858,-.5036,0;-1.0748,3.9111,0;-.5332,3.5176,0;-2.5129,3.5166,0;-1.9719,3.9098,0;-.2579,2.6662,0;-.4633,2.0302,0;.5459,.8903,0;-2.5842,2.0272,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;.8677,-2.0037,0;

Duplicates DB12067_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t0.sdf

Formula	C₂₄H₂₁Cl₂FN₄O
MW	471.36
InChIKey	LADJRPDOKVCQCG-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	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	6.0575
PSA	50.16
MR	130.64
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.05784
PM7_Total_Energy_ev	-5269.24659
PM7_Electronic_Energy_ev	-46607.50446
PM7_Dipole_Debye	8.22406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	430.6
PM7_COSMO_Volue_cubic_ang	530.51
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.581175
OPENEYE_Name	[(7~{R})-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2~{S})-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILES	c1cc(ccc1C2CCCN2C(=O)C3=C(Nc4ccnn4C3c5ccc(c(c5)Cl)Cl)C)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H]1CCCN1C(=O)C1=C(C)Nc2n([C@@H]1c1ccc(c(c1)Cl)Cl)ncc2
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/h4-11,13,20,23,29H,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/h4-11,13,20,23,29H,2-3,12H2,1H3/t20-,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;;d16;s16;;s19;s19;s11s16;s10s20;s17;d9;s15s22s25;s15s17;s18s21s23;d18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s27;/rC:-4.7403,2.5828,0;-4.0341,4.1675,0;1.6566,2.7872,0;-5.6585,2.9919,0;-4.9522,4.5767,0;2.2976,3.5548,0;2.6938,-1.3184,0;2.9853,1.6713,0;3.2858,-.5036,0;-3.9328,3.1726,0;1.9955,1.8463,0;-5.7691,3.991,0;3.2874,3.3798,0;3.6363,2.4371,0;1.736,-1.0071,0;;0,-1.0058,0;-1.5181,.8706,0;-1.0223,3.4139,0;-2.0238,3.4125,0;-.7145,2.4625,0;.868,.5079,0;-2.3343,2.4603,0;-.8653,-1.507,0;2.6938,.311,0;1.736,0,0;.868,-1.5037,0;-1.521,1.8706,0;-2.3827,.3681,0;-6.6825,4.398,0;3.9283,4.1474,0;4.621,2.263,0;-4.6875,2.0856,0;-3.629,4.4607,0;1.1643,2.8742,0;-6.0622,2.697,0;-5.0028,5.0741,0;2.1261,4.0245,0;2.8483,-1.7939,0;3.1547,1.2008,0;3.7858,-.5036,0;-1.0748,3.9111,0;-.5332,3.5176,0;-2.5129,3.5166,0;-1.9719,3.9098,0;-.2579,2.6662,0;-.4633,2.0302,0;.5459,.8903,0;-2.5842,2.0272,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;.8677,-2.0037,0;
Duplicates	DB12067_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12067_t0.sdf