CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16938_p0 (13222)

Formula C₂₁H₂₃Cl₂N₅O

MW 432.35

InChIKey MNLHFGXIUJNDAF-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 20.29771

PM7_Total_Energy_ev -4649.59485

PM7_Electronic_Energy_ev -38749.29502

PM7_Dipole_Debye 3.49756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 413.92

PM7_COSMO_Volue_cubic_ang 492.19

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.690245148729733

OPENEYE_Name 5-[[1-[(2,6-dichlorophenyl)methyl]-4-piperidyl]methoxy]quinazoline-2,4-diamine

SMILES c1cc2c(c(c1)OCC3CCN(CC3)Cc4c(cccc4Cl)Cl)c(nc(n2)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1c(Cl)cccc1Cl

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

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

AuxInfo 1/1/N:2,1,5,6,3,4,15,16,17,18,20,21,19,8,11,12,9,10,7,13,14,28,29,25,26,22,23,24,27/E:(3,4)(7,8)(9,10)(15,16)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5d8;d6s8;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:0,1.0056,0;-3.5876,-8.519,0;.8679,1.5135,0;;-4.2249,-7.7483,0;-2.5969,-8.3486,0;1.7371,0,0;-2.8909,-6.6387,0;1.7358,1.0056,0;.8679,-.4977,0;-3.8816,-6.8091,0;-2.2436,-7.4076,0;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;-4.5222,-6.0412,0;-1.258,-7.2381,0;-.4337,1.2543,0;-3.7612,-8.9878,0;.8679,2.0135,0;-.4326,-.2506,0;-4.7177,-7.833,0;-2.2783,-8.7339,0;-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 DB16938_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p0.sdf

Formula	C₂₁H₂₃Cl₂N₅O
MW	432.35
InChIKey	MNLHFGXIUJNDAF-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	20.29771
PM7_Total_Energy_ev	-4649.59485
PM7_Electronic_Energy_ev	-38749.29502
PM7_Dipole_Debye	3.49756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	413.92
PM7_COSMO_Volue_cubic_ang	492.19
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.690245148729733
OPENEYE_Name	5-[[1-[(2,6-dichlorophenyl)methyl]-4-piperidyl]methoxy]quinazoline-2,4-diamine
SMILES	c1cc2c(c(c1)OCC3CCN(CC3)Cc4c(cccc4Cl)Cl)c(nc(n2)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1c(Cl)cccc1Cl
InChI	1/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)/f/h24-25H2
InChI_3D	1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)
AuxInfo	1/1/N:2,1,5,6,3,4,15,16,17,18,20,21,19,8,11,12,9,10,7,13,14,28,29,25,26,22,23,24,27/E:(3,4)(7,8)(9,10)(15,16)(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;s5d8;d6s8;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:0,1.0056,0;-3.5876,-8.519,0;.8679,1.5135,0;;-4.2249,-7.7483,0;-2.5969,-8.3486,0;1.7371,0,0;-2.8909,-6.6387,0;1.7358,1.0056,0;.8679,-.4977,0;-3.8816,-6.8091,0;-2.2436,-7.4076,0;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;-4.5222,-6.0412,0;-1.258,-7.2381,0;-.4337,1.2543,0;-3.7612,-8.9878,0;.8679,2.0135,0;-.4326,-.2506,0;-4.7177,-7.833,0;-2.2783,-8.7339,0;-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	DB16938_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p0.sdf