CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07643_p0 (7127)

Formula C₂₁H₂₃Cl₂N₅O

MW 432.35

InChIKey XVLUVRFYGVJKGJ-GZTFIZLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.4923

PSA 90.29

MR 122.885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.35581

PM7_Total_Energy_ev -4649.47865

PM7_Electronic_Energy_ev -38486.4008

PM7_Dipole_Debye 5.34316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 417.28

PM7_COSMO_Volue_cubic_ang 492.83

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.72503897969608

OPENEYE_Name 5-[[1-[(2,3-dichlorophenyl)methyl]-4-piperidyl]methoxy]quinazoline-2,4-diamine

SMILES c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1cccc(c1Cl)Cl

InChI 1/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)/f/h24-25H2

InChI_3D 1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)

AuxInfo 1/1/N:1,2,3,6,4,5,15,16,17,18,20,21,19,8,11,9,10,7,12,13,14,28,29,25,26,22,23,24,27/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;d8s11;s7;;;;s15;s16;s15s16;s8;s19;s9d14;d13s14;s17s18s20;s13;s14;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s25;s26;s26;/rC:-2.5867,-8.347,0;0,1.0056,0;-2.2435,-7.4077,0;.8679,1.5135,0;;-3.5708,-8.5251,0;1.7371,0,0;-2.8909,-6.6387,0;1.7358,1.0056,0;.8679,-.4977,0;-4.2182,-7.7561,0;-3.8815,-6.809,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5,-3.0415,0;-.8704,-3.637,0;-2.845,-3.9856,0;-1.2154,-4.5811,0;-1.5144,-2.8719,0;-2.5477,-5.6995,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;-2.2045,-4.7602,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-5.2022,-7.9343,0;-4.5256,-6.0441,0;-2.2647,-8.7294,0;-.4337,1.2543,0;-1.7511,-7.3207,0;.8679,2.0135,0;-.4326,-.2506,0;-3.7403,-8.9955,0;-2.4984,-2.5415,0;-2.9922,-2.9535,0;-.4375,-3.8871,0;-.5492,-3.2537,0;-3.2772,-3.7342,0;-3.1684,-4.3669,0;-1.2141,-5.0811,0;-.723,-4.6676,0;-1.6844,-2.4017,0;-2.0781,-5.8711,0;-3.0173,-5.5278,0;.2513,-2.4305,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB07643_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p0.sdf

Formula	C₂₁H₂₃Cl₂N₅O
MW	432.35
InChIKey	XVLUVRFYGVJKGJ-GZTFIZLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.4923
PSA	90.29
MR	122.885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.35581
PM7_Total_Energy_ev	-4649.47865
PM7_Electronic_Energy_ev	-38486.4008
PM7_Dipole_Debye	5.34316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	417.28
PM7_COSMO_Volue_cubic_ang	492.83
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.72503897969608
OPENEYE_Name	5-[[1-[(2,3-dichlorophenyl)methyl]-4-piperidyl]methoxy]quinazoline-2,4-diamine
SMILES	c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1cccc(c1Cl)Cl
InChI	1/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)/f/h24-25H2
InChI_3D	1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
AuxInfo	1/1/N:1,2,3,6,4,5,15,16,17,18,20,21,19,8,11,9,10,7,12,13,14,28,29,25,26,22,23,24,27/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;d8s11;s7;;;;s15;s16;s15s16;s8;s19;s9d14;d13s14;s17s18s20;s13;s14;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s25;s26;s26;/rC:-2.5867,-8.347,0;0,1.0056,0;-2.2435,-7.4077,0;.8679,1.5135,0;;-3.5708,-8.5251,0;1.7371,0,0;-2.8909,-6.6387,0;1.7358,1.0056,0;.8679,-.4977,0;-4.2182,-7.7561,0;-3.8815,-6.809,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5,-3.0415,0;-.8704,-3.637,0;-2.845,-3.9856,0;-1.2154,-4.5811,0;-1.5144,-2.8719,0;-2.5477,-5.6995,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;-2.2045,-4.7602,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-5.2022,-7.9343,0;-4.5256,-6.0441,0;-2.2647,-8.7294,0;-.4337,1.2543,0;-1.7511,-7.3207,0;.8679,2.0135,0;-.4326,-.2506,0;-3.7403,-8.9955,0;-2.4984,-2.5415,0;-2.9922,-2.9535,0;-.4375,-3.8871,0;-.5492,-3.2537,0;-3.2772,-3.7342,0;-3.1684,-4.3669,0;-1.2141,-5.0811,0;-.723,-4.6676,0;-1.6844,-2.4017,0;-2.0781,-5.8711,0;-3.0173,-5.5278,0;.2513,-2.4305,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB07643_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p0.sdf