CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16938_p7 (13223)

Formula C₂₁H₂₄Cl₂N₅O

MW 433.36

InChIKey MNLHFGXIUJNDAF-VNEYKMQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.7065

PSA 91.49

MR 123.847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.00844

PM7_Total_Energy_ev -4656.96292

PM7_Electronic_Energy_ev -40262.9935

PM7_Dipole_Debye 11.48223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.589

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 409.49

PM7_COSMO_Volue_cubic_ang 492.77

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 10.589

PM7_Energy_Gap_ev 6.276

PM7_Global_Hardness_ev 3.138

PM7_Global_Softness_ev 0.3186743148502231

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -0.7845

PM7_Electrophilicity_ev 8.845984862970045

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

SMILES c1cc2c(c(c1)OCC3CC[NH+](CC3)Cc4c(cccc4Cl)Cl)c(nc(n2)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2OC[C@@H]1CC[N@H+](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)/p+1/fC21H24Cl2N5O/h28H,24-25H2/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCCCCNNN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:0,1.0056,0;-6.3347,-7.1166,0;.8679,1.5135,0;;-6.3256,-6.1166,0;-5.4673,-7.6246,0;1.7371,0,0;-4.5905,-6.1274,0;1.7358,1.0056,0;.8679,-.4977,0;-5.4579,-5.6194,0;-4.5908,-7.1326,0;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;-3.7229,-5.6303,0;.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;-5.4531,-4.6195,0;-3.7279,-7.6379,0;-.4337,1.2543,0;-6.7696,-7.3633,0;.8679,2.0135,0;-.4326,-.2506,0;-6.7571,-5.8639,0;-5.4719,-8.1246,0;-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;-3.4743,-6.0641,0;-3.9714,-5.1964,0;.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;-2.0331,-5.2299,0;

Duplicates DB16938_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p7.sdf

Formula	C₂₁H₂₄Cl₂N₅O
MW	433.36
InChIKey	MNLHFGXIUJNDAF-VNEYKMQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.7065
PSA	91.49
MR	123.847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.00844
PM7_Total_Energy_ev	-4656.96292
PM7_Electronic_Energy_ev	-40262.9935
PM7_Dipole_Debye	11.48223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.589
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	409.49
PM7_COSMO_Volue_cubic_ang	492.77
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	10.589
PM7_Energy_Gap_ev	6.276
PM7_Global_Hardness_ev	3.138
PM7_Global_Softness_ev	0.3186743148502231
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-0.7845
PM7_Electrophilicity_ev	8.845984862970045
OPENEYE_Name	5-[[1-[(2,6-dichlorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine
SMILES	c1cc2c(c(c1)OCC3CC[NH+](CC3)Cc4c(cccc4Cl)Cl)c(nc(n2)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2OC[C@@H]1CC[N@H+](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)/p+1/fC21H24Cl2N5O/h28H,24-25H2/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCCCCNNN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:0,1.0056,0;-6.3347,-7.1166,0;.8679,1.5135,0;;-6.3256,-6.1166,0;-5.4673,-7.6246,0;1.7371,0,0;-4.5905,-6.1274,0;1.7358,1.0056,0;.8679,-.4977,0;-5.4579,-5.6194,0;-4.5908,-7.1326,0;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;-3.7229,-5.6303,0;.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;-5.4531,-4.6195,0;-3.7279,-7.6379,0;-.4337,1.2543,0;-6.7696,-7.3633,0;.8679,2.0135,0;-.4326,-.2506,0;-6.7571,-5.8639,0;-5.4719,-8.1246,0;-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;-3.4743,-6.0641,0;-3.9714,-5.1964,0;.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;-2.0331,-5.2299,0;
Duplicates	DB16938_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16938_p7.sdf