CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06859_s0_p7 (6178)

Formula C₁₉H₂₈ClN₄O₃

MW 395.91

InChIKey XWIUMAPBZWNFNV-XPZYDRKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.4995

PSA 102.84

MR 107.664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.21224

PM7_Total_Energy_ev -4600.94396

PM7_Electronic_Energy_ev -38676.41689

PM7_Dipole_Debye 24.18934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.119

PM7_LUMO_Energy_ev -4.591

PM7_COSMO_Area_square_ang 414.05

PM7_COSMO_Volue_cubic_ang 484.32

PM7_Electron_Affinity_ev 4.591

PM7_Ionization_Energy_ev 11.119

PM7_Energy_Gap_ev 6.528

PM7_Global_Hardness_ev 3.264

PM7_Global_Softness_ev 0.30637254901960786

PM7_Chemical_Potential_ev -7.855

PM7_Electronigativity_ev 7.855

PM7_Back_Donation_Energy_ev -0.816

PM7_Electrophilicity_ev 9.451750153186275

OPENEYE_Name [[3-[3-[allyl(cyclopentyl)carbamoyl]-5-chloro-phenoxy]propoxyamino]-amino-methylene]ammonium

SMILES c1c(cc(cc1OCCCONC(=[NH2+])N)Cl)C(=O)N(C2CCCC2)CC=C

Canonical_SMILES C=CCN(C(=O)c1cc(OCCCONC(=[NH2])N)cc(c1)Cl)C1CCCC1

InChI 1/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)/p+1/fC19H28ClN4O3/h23H,21-22H2/q+1

InChI_3D 1S/C19H28ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16,23H,1,3-10,21-22H2

AuxInfo 1/1/N:7,8,11,12,17,13,14,16,18,19,2,1,3,4,6,15,5,9,10,27,20,21,22,23,24,25,26/E:(3,4)(6,7)(21,22)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s4;;;s11;s11;s12;s13s14;s8;;s17;s17;d10;s10;s10;s9s15s16;d9;s5s18;s19s22;s6;s1;s2;s3;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.2185,-1.8759,0;-.6468,-2.3772,0;-2.3818,-.3797,0;6.9318,1.9887,0;-5.2965,-1.4498,0;-5.505,-2.4295,0;-4.3008,-1.3431,0;-4.6342,-2.9303,0;-3.8946,-2.2569,0;-1.5136,-1.8784,0;3.4663,.9937,0;2.5995,.495,0;4.333,1.4925,0;6.9333,2.9887,0;7.7971,1.4874,0;6.0651,1.49,0;-2.3803,-1.3797,0;-3.2485,.119,0;1.7328,-.0038,0;5.1998,1.9912,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6519,-2.1253,0;.2178,-1.3759,0;-.6461,-2.8772,0;-5.7938,-1.3978,0;-5.2972,-.9498,0;-5.7078,-2.8865,0;-5.9806,-2.2752,0;-4.4054,-.8541,0;-3.8253,-1.1884,0;-4.2612,-3.2633,0;-4.9269,-3.3357,0;-3.5993,-2.6604,0;-1.2642,-1.4451,0;-1.7629,-2.3118,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;4.0837,1.9258,0;4.5824,1.0591,0;6.5006,3.2393,0;8.2305,1.7368,0;7.7964,.9875,0;6.0644,.99,0;7.3667,3.2381,0;

Duplicates DB06859_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06859_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06859_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06859_s0_p7.sdf

Formula	C₁₉H₂₈ClN₄O₃
MW	395.91
InChIKey	XWIUMAPBZWNFNV-XPZYDRKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.4995
PSA	102.84
MR	107.664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.21224
PM7_Total_Energy_ev	-4600.94396
PM7_Electronic_Energy_ev	-38676.41689
PM7_Dipole_Debye	24.18934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.119
PM7_LUMO_Energy_ev	-4.591
PM7_COSMO_Area_square_ang	414.05
PM7_COSMO_Volue_cubic_ang	484.32
PM7_Electron_Affinity_ev	4.591
PM7_Ionization_Energy_ev	11.119
PM7_Energy_Gap_ev	6.528
PM7_Global_Hardness_ev	3.264
PM7_Global_Softness_ev	0.30637254901960786
PM7_Chemical_Potential_ev	-7.855
PM7_Electronigativity_ev	7.855
PM7_Back_Donation_Energy_ev	-0.816
PM7_Electrophilicity_ev	9.451750153186275
OPENEYE_Name	[[3-[3-[allyl(cyclopentyl)carbamoyl]-5-chloro-phenoxy]propoxyamino]-amino-methylene]ammonium
SMILES	c1c(cc(cc1OCCCONC(=[NH2+])N)Cl)C(=O)N(C2CCCC2)CC=C
Canonical_SMILES	C=CCN(C(=O)c1cc(OCCCONC(=[NH2])N)cc(c1)Cl)C1CCCC1
InChI	1/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)/p+1/fC19H28ClN4O3/h23H,21-22H2/q+1
InChI_3D	1S/C19H28ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16,23H,1,3-10,21-22H2
AuxInfo	1/1/N:7,8,11,12,17,13,14,16,18,19,2,1,3,4,6,15,5,9,10,27,20,21,22,23,24,25,26/E:(3,4)(6,7)(21,22)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s4;;;s11;s11;s12;s13s14;s8;;s17;s17;d10;s10;s10;s9s15s16;d9;s5s18;s19s22;s6;s1;s2;s3;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.2185,-1.8759,0;-.6468,-2.3772,0;-2.3818,-.3797,0;6.9318,1.9887,0;-5.2965,-1.4498,0;-5.505,-2.4295,0;-4.3008,-1.3431,0;-4.6342,-2.9303,0;-3.8946,-2.2569,0;-1.5136,-1.8784,0;3.4663,.9937,0;2.5995,.495,0;4.333,1.4925,0;6.9333,2.9887,0;7.7971,1.4874,0;6.0651,1.49,0;-2.3803,-1.3797,0;-3.2485,.119,0;1.7328,-.0038,0;5.1998,1.9912,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6519,-2.1253,0;.2178,-1.3759,0;-.6461,-2.8772,0;-5.7938,-1.3978,0;-5.2972,-.9498,0;-5.7078,-2.8865,0;-5.9806,-2.2752,0;-4.4054,-.8541,0;-3.8253,-1.1884,0;-4.2612,-3.2633,0;-4.9269,-3.3357,0;-3.5993,-2.6604,0;-1.2642,-1.4451,0;-1.7629,-2.3118,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;4.0837,1.9258,0;4.5824,1.0591,0;6.5006,3.2393,0;8.2305,1.7368,0;7.7964,.9875,0;6.0644,.99,0;7.3667,3.2381,0;
Duplicates	DB06859_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06859_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06859_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06859_s0_p7.sdf