CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17114_p7 (13350)

Formula C₁₇H₂₃Cl₂N₆O

MW 398.31

InChIKey MWEZWAONAIZIAQ-WMFVFAGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 2.9013

PSA 83.38

MR 108.427

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.84996

PM7_Total_Energy_ev -4338.85419

PM7_Electronic_Energy_ev -35162.84439

PM7_Dipole_Debye 20.50115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.274

PM7_LUMO_Energy_ev -3.472

PM7_COSMO_Area_square_ang 399.96

PM7_COSMO_Volue_cubic_ang 457.49

PM7_Electron_Affinity_ev 3.472

PM7_Ionization_Energy_ev 11.274

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -7.373

PM7_Electronigativity_ev 7.373

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 6.967588951550884

OPENEYE_Name 3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-pyrimidin-4-yl]amino]propyl-dimethyl-ammonium

SMILES c1cc(c(cc1NC(=O)Nc2nc(cc(n2)NCCC[NH+](C)C)C)Cl)Cl

Canonical_SMILES Cc1nc(nc(c1)NCCC[NH+](C)C)NC(=O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)/p+1/fC17H23Cl2N6O/h20,22,24-25H/q+1

InChI_3D 1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)/p+1

AuxInfo 1/1/N:12,13,14,15,1,2,16,17,4,3,8,5,6,7,9,10,11,25,26,21,18,20,19,22,23,24/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s4;;;s8;;;;s15;s15;s8d10;d9s10;s5s11;s9s16;s10s11;s13s14s17;d11;s6;s7;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:2.6116,4.5039,0;2.6102,5.5039,0;4.3468,4.5014,0;;3.4755,4.0001,0;3.4814,6.0052,0;4.3541,5.5065,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-.8675,1.5026,0;3.8315,-4.3636,0;5.1975,-3.9976,0;2.5994,-2.4976,0;1.7334,-1.9976,0;3.4655,-2.9976,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3315,-3.4976,0;1.7406,3.0051,0;3.4799,7.0052,0;5.2209,6.0053,0;2.1783,4.2545,0;2.1772,5.7539,0;4.7787,4.2495,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.3985,-4.1136,0;4.2645,-4.6136,0;3.5815,-4.7966,0;4.9475,-4.4306,0;5.4475,-3.5646,0;5.6305,-4.2476,0;2.8494,-2.0646,0;2.3494,-2.9306,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.7155,-2.5646,0;3.2155,-3.4306,0;3.9049,2.7488,0;.4344,-1.7476,0;3.0346,1.2513,0;4.5815,-3.0646,0;

Duplicates DB17114_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p7.sdf

Formula	C₁₇H₂₃Cl₂N₆O
MW	398.31
InChIKey	MWEZWAONAIZIAQ-WMFVFAGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	2.9013
PSA	83.38
MR	108.427
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.84996
PM7_Total_Energy_ev	-4338.85419
PM7_Electronic_Energy_ev	-35162.84439
PM7_Dipole_Debye	20.50115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.274
PM7_LUMO_Energy_ev	-3.472
PM7_COSMO_Area_square_ang	399.96
PM7_COSMO_Volue_cubic_ang	457.49
PM7_Electron_Affinity_ev	3.472
PM7_Ionization_Energy_ev	11.274
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-7.373
PM7_Electronigativity_ev	7.373
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	6.967588951550884
OPENEYE_Name	3-[[2-[(3,4-dichlorophenyl)carbamoylamino]-6-methyl-pyrimidin-4-yl]amino]propyl-dimethyl-ammonium
SMILES	c1cc(c(cc1NC(=O)Nc2nc(cc(n2)NCCC[NH+](C)C)C)Cl)Cl
Canonical_SMILES	Cc1nc(nc(c1)NCCC[NH+](C)C)NC(=O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)/p+1/fC17H23Cl2N6O/h20,22,24-25H/q+1
InChI_3D	1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)/p+1
AuxInfo	1/1/N:12,13,14,15,1,2,16,17,4,3,8,5,6,7,9,10,11,25,26,21,18,20,19,22,23,24/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s4;;;s8;;;;s15;s15;s8d10;d9s10;s5s11;s9s16;s10s11;s13s14s17;d11;s6;s7;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:2.6116,4.5039,0;2.6102,5.5039,0;4.3468,4.5014,0;;3.4755,4.0001,0;3.4814,6.0052,0;4.3541,5.5065,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-.8675,1.5026,0;3.8315,-4.3636,0;5.1975,-3.9976,0;2.5994,-2.4976,0;1.7334,-1.9976,0;3.4655,-2.9976,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3315,-3.4976,0;1.7406,3.0051,0;3.4799,7.0052,0;5.2209,6.0053,0;2.1783,4.2545,0;2.1772,5.7539,0;4.7787,4.2495,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.3985,-4.1136,0;4.2645,-4.6136,0;3.5815,-4.7966,0;4.9475,-4.4306,0;5.4475,-3.5646,0;5.6305,-4.2476,0;2.8494,-2.0646,0;2.3494,-2.9306,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.7155,-2.5646,0;3.2155,-3.4306,0;3.9049,2.7488,0;.4344,-1.7476,0;3.0346,1.2513,0;4.5815,-3.0646,0;
Duplicates	DB17114_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p7.sdf