CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02873_p0 (3148)

Formula C₂₄H₂₀Cl₂F₂N₄O

MW 489.35

InChIKey YAWZIQKDHQIHOS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 6.4971

PSA 47.61

MR 140.71

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.90315

PM7_Total_Energy_ev -5722.41819

PM7_Electronic_Energy_ev -49456.0677

PM7_Dipole_Debye 4.83383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 433.58

PM7_COSMO_Volue_cubic_ang 531.81

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.6720376667538583

OPENEYE_Name 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one

SMILES c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl

Canonical_SMILES Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CCNCC1

InChI 1/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)/f/h30H

InChI_3D 1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)

AuxInfo 1/1/N:1,4,5,3,2,21,22,23,24,8,6,7,20,15,12,9,10,11,17,18,16,13,14,19,32,33,30,31,26,25,28,27,29/E:(2,3)(6,7)(8,9)(19,20)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;d6s9;s10;s6d7;s7d11;;s3d8;s8d9;s4d14;d5s14;;s11;;;s21;s22;s19s20;s21s22;s13s14s19;s12s23s24;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:2.5821,5.2674,0;1.7392,-2.748,0;1.7389,-3.748,0;1.7203,4.76,0;3.4554,4.7697,0;;.8679,1.5135,0;.0038,-3.7525,0;.8673,-2.2477,0;.8679,-.4977,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;2.5964,3.2623,0;.8756,-4.2528,0;-.0048,-2.7474,0;1.7231,3.76,0;3.467,3.7647,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7482,3.008,0;-2.6111,1.503,0;-.8762,2.508,0;-1.7392,1.0031,0;3.4748,.0023,0;-2.6113,2.503,0;2.6012,1.5123,0;-.8675,1.5031,0;4.3394,1.5082,0;.8797,-5.2528,0;-.8721,-2.2497,0;.8592,3.2563,0;4.3359,3.2696,0;2.5785,5.7674,0;2.1719,-2.4975,0;2.1726,-3.9969,0;1.2859,5.0075,0;3.8863,5.0235,0;-.4326,-.2506,0;.8679,2.0135,0;-.4278,-4.0049,0;2.925,-.8821,0;2.2826,-.882,0;-2.0714,3.3894,0;-1.4282,3.3922,0;-2.7812,1.0329,0;-3.1036,1.5893,0;-.7075,2.9786,0;-.3833,2.4245,0;-1.4182,.6197,0;-2.0602,.6197,0;3.9078,-.2477,0;-3.0451,2.7518,0;

Duplicates DB02873_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p0.sdf

Formula	C₂₄H₂₀Cl₂F₂N₄O
MW	489.35
InChIKey	YAWZIQKDHQIHOS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	6.4971
PSA	47.61
MR	140.71
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.90315
PM7_Total_Energy_ev	-5722.41819
PM7_Electronic_Energy_ev	-49456.0677
PM7_Dipole_Debye	4.83383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	433.58
PM7_COSMO_Volue_cubic_ang	531.81
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.6720376667538583
OPENEYE_Name	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one
SMILES	c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl
Canonical_SMILES	Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CCNCC1
InChI	1/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)/f/h30H
InChI_3D	1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)
AuxInfo	1/1/N:1,4,5,3,2,21,22,23,24,8,6,7,20,15,12,9,10,11,17,18,16,13,14,19,32,33,30,31,26,25,28,27,29/E:(2,3)(6,7)(8,9)(19,20)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;d6s9;s10;s6d7;s7d11;;s3d8;s8d9;s4d14;d5s14;;s11;;;s21;s22;s19s20;s21s22;s13s14s19;s12s23s24;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:2.5821,5.2674,0;1.7392,-2.748,0;1.7389,-3.748,0;1.7203,4.76,0;3.4554,4.7697,0;;.8679,1.5135,0;.0038,-3.7525,0;.8673,-2.2477,0;.8679,-.4977,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;2.5964,3.2623,0;.8756,-4.2528,0;-.0048,-2.7474,0;1.7231,3.76,0;3.467,3.7647,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7482,3.008,0;-2.6111,1.503,0;-.8762,2.508,0;-1.7392,1.0031,0;3.4748,.0023,0;-2.6113,2.503,0;2.6012,1.5123,0;-.8675,1.5031,0;4.3394,1.5082,0;.8797,-5.2528,0;-.8721,-2.2497,0;.8592,3.2563,0;4.3359,3.2696,0;2.5785,5.7674,0;2.1719,-2.4975,0;2.1726,-3.9969,0;1.2859,5.0075,0;3.8863,5.0235,0;-.4326,-.2506,0;.8679,2.0135,0;-.4278,-4.0049,0;2.925,-.8821,0;2.2826,-.882,0;-2.0714,3.3894,0;-1.4282,3.3922,0;-2.7812,1.0329,0;-3.1036,1.5893,0;-.7075,2.9786,0;-.3833,2.4245,0;-1.4182,.6197,0;-2.0602,.6197,0;3.9078,-.2477,0;-3.0451,2.7518,0;
Duplicates	DB02873_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p0.sdf