CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02873_p7 (3149)

Formula C₂₄H₂₁Cl₂F₂N₄O

MW 490.36

InChIKey YAWZIQKDHQIHOS-AFDVFPEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 6.7113

PSA 52.19

MR 141.673

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.54708

PM7_Total_Energy_ev -5729.34386

PM7_Electronic_Energy_ev -49893.39127

PM7_Dipole_Debye 27.64956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.992

PM7_LUMO_Energy_ev -4.036

PM7_COSMO_Area_square_ang 436.25

PM7_COSMO_Volue_cubic_ang 538.45

PM7_Electron_Affinity_ev 4.036

PM7_Ionization_Energy_ev 10.992

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -7.514

PM7_Electronigativity_ev 7.514

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 8.116761932144911

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

SMILES c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CC[NH2+]CC5)Cl

Canonical_SMILES Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CC[NH2+]CC1

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)/p+1/fC24H21Cl2F2N4O/h29-30H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOFFClClHHHHHHHHHHHHHHHHHHHHH/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;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;-2.6026,1.4981,0;-1.7396,3.003,0;-1.7306,.9981,0;-.8677,2.503,0;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;-2.7713,1.0274,0;-3.0955,1.5816,0;-2.0606,3.3864,0;-1.4186,3.3864,0;-1.4074,.6166,0;-2.0506,.6139,0;-.6976,2.9732,0;-.3752,2.4168,0;3.9078,-.2477,0;-3.1033,2.4138,0;-2.7828,2.9727,0;

Duplicates DB02873_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p7.sdf

Formula	C₂₄H₂₁Cl₂F₂N₄O
MW	490.36
InChIKey	YAWZIQKDHQIHOS-AFDVFPEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	6.7113
PSA	52.19
MR	141.673
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.54708
PM7_Total_Energy_ev	-5729.34386
PM7_Electronic_Energy_ev	-49893.39127
PM7_Dipole_Debye	27.64956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.992
PM7_LUMO_Energy_ev	-4.036
PM7_COSMO_Area_square_ang	436.25
PM7_COSMO_Volue_cubic_ang	538.45
PM7_Electron_Affinity_ev	4.036
PM7_Ionization_Energy_ev	10.992
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-7.514
PM7_Electronigativity_ev	7.514
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	8.116761932144911
OPENEYE_Name	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-4-ium-1-yl-3,4-dihydroquinazolin-2-one
SMILES	c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CC[NH2+]CC5)Cl
Canonical_SMILES	Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CC[NH2+]CC1
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)/p+1/fC24H21Cl2F2N4O/h29-30H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOFFClClHHHHHHHHHHHHHHHHHHHHH/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;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;-2.6026,1.4981,0;-1.7396,3.003,0;-1.7306,.9981,0;-.8677,2.503,0;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;-2.7713,1.0274,0;-3.0955,1.5816,0;-2.0606,3.3864,0;-1.4186,3.3864,0;-1.4074,.6166,0;-2.0506,.6139,0;-.6976,2.9732,0;-.3752,2.4168,0;3.9078,-.2477,0;-3.1033,2.4138,0;-2.7828,2.9727,0;
Duplicates	DB02873_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02873_p7.sdf