CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17114_p0 (13349)

Formula C₁₇H₂₂Cl₂N₆O

MW 397.31

InChIKey MWEZWAONAIZIAQ-RBEMOWCINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.3184

PSA 82.18

MR 107.169

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.94415

PM7_Total_Energy_ev -4331.36043

PM7_Electronic_Energy_ev -33731.51659

PM7_Dipole_Debye 7.10808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 408.07

PM7_COSMO_Volue_cubic_ang 451.11

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.719356839772008

OPENEYE_Name 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-pyrimidin-2-yl]urea

SMILES c1cc(c(cc1NC(=O)Nc2nc(cc(n2)NCCCN(C)C)C)Cl)Cl

Canonical_SMILES CN(CCCNc1nc(nc(c1)C)NC(=O)Nc1ccc(c(c1)Cl)Cl)C

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)/f/h20,22,24H

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)

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:48nCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1975,-2.9976,0;4.3315,-4.4976,0;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;4.9475,-2.5646,0;5.4475,-3.4306,0;5.6305,-2.7476,0;4.8315,-4.4976,0;3.8315,-4.4976,0;4.3315,-4.9976,0;2.3494,-2.9306,0;2.8494,-2.0646,0;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;

Duplicates DB17114_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p0.sdf

Formula	C₁₇H₂₂Cl₂N₆O
MW	397.31
InChIKey	MWEZWAONAIZIAQ-RBEMOWCINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.3184
PSA	82.18
MR	107.169
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.94415
PM7_Total_Energy_ev	-4331.36043
PM7_Electronic_Energy_ev	-33731.51659
PM7_Dipole_Debye	7.10808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	408.07
PM7_COSMO_Volue_cubic_ang	451.11
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.719356839772008
OPENEYE_Name	1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-pyrimidin-2-yl]urea
SMILES	c1cc(c(cc1NC(=O)Nc2nc(cc(n2)NCCCN(C)C)C)Cl)Cl
Canonical_SMILES	CN(CCCNc1nc(nc(c1)C)NC(=O)Nc1ccc(c(c1)Cl)Cl)C
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)/f/h20,22,24H
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)
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:48nCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1975,-2.9976,0;4.3315,-4.4976,0;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;4.9475,-2.5646,0;5.4475,-3.4306,0;5.6305,-2.7476,0;4.8315,-4.4976,0;3.8315,-4.4976,0;4.3315,-4.9976,0;2.3494,-2.9306,0;2.8494,-2.0646,0;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;
Duplicates	DB17114_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17114_p0.sdf