CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199986_s0_p0 (2542981)

Formula C₂₂H₂₈Cl₂N₁₀O₂

MW 535.44

InChIKey LQFOZYINFGLCLH-BLQUTGIFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.61

logP 5.2356

PSA 242

MR 141.23

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.17969

PM7_Total_Energy_ev -6063.99468

PM7_Electronic_Energy_ev -58346.31199

PM7_Dipole_Debye 4.38871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 503.71

PM7_COSMO_Volue_cubic_ang 607.75

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 3.381586178312661

OPENEYE_Name 4-[(1~{S},2~{S},4~{R},5~{R})-5-(4-carbamimidoyl-2-chloro-phenoxy)-2,4-diguanidino-cyclohexoxy]-3-chloro-benzamidine

SMILES c1cc(c(cc1C(=N)N)Cl)OC2CC(C(CC2NC(=N)N)NC(=N)N)Oc3ccc(cc3Cl)C(=N)N

Canonical_SMILES NC(=N)N[C@@H]1C[C@H](NC(=N)N)[C@H](C[C@H]1Oc1ccc(cc1Cl)C(=N)N)Oc1ccc(cc1Cl)C(=N)N

InChI 1/C22H28Cl2N10O2/c23-11-5-9(19(25)26)1-3-15(11)35-17-8-18(14(34-22(31)32)7-13(17)33-21(29)30)36-16-4-2-10(20(27)28)6-12(16)24/h1-6,13-14,17-18H,7-8H2,(H3,25,26)(H3,27,28)(H4,29,30,33)(H4,31,32,34)/f/h25,27,29,31,33-34H,26,28,30,32H2

InChI_3D 1S/C22H28Cl2N10O2/c23-11-5-9(19(25)26)1-3-15(11)35-17-8-18(14(34-22(31)32)7-13(17)33-21(29)30)36-16-4-2-10(20(27)28)6-12(16)24/h1-6,13-14,17-18H,7-8H2,(H3,25,26)(H3,27,28)(H4,29,30,33)(H4,31,32,34)/t13-,14+,17-,18+

AuxInfo 1/1/N:1,2,3,4,5,6,17,18,7,8,11,12,19,20,9,10,21,22,13,14,15,16,35,36,23,27,24,28,25,29,26,30,31,32,33,34/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)(29,31)(30,32)(33,34)(35,36)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;;;;;s17;s17;s18s19;s18s20;w13;w14;w15;w16;s13;s14;s15;s16;s15s19;s16s20;s9s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:;-4.5966,5.2404,0;-.8675,.4975,0;-4.5908,4.2404,0;.8675,1.5027,0;-6.3317,5.2353,0;.8675,.4975,0;-5.4627,5.7404,0;-.8675,1.5027,0;-5.4598,3.7353,0;0,2.0104,0;-6.3347,4.2301,0;1.7328,-.0038,0;-5.4641,6.7404,0;-2.3689,-1.5166,0;-7.6028,1.0751,0;-4.876,.5209,0;-3.5954,2.0639,0;-3.89,.354,0;-5.2235,1.4641,0;-3.248,1.1207,0;-4.585,2.2404,0;1.7313,-1.0038,0;-4.5989,7.2417,0;-3.2335,-2.0191,0;-7.6087,2.0751,0;2.5995,.495,0;-6.3309,7.2392,0;-1.5014,-2.014,0;-8.4659,.57,0;-2.3719,-.5166,0;-6.7338,.5802,0;-1.735,2.0001,0;-5.4539,2.7353,0;0,3.0104,0;-7.1993,3.7276,0;0,-.5,0;-4.1643,5.4917,0;-1.3001,.2469,0;-4.1567,3.9923,0;1.3012,1.7514,0;-6.7647,5.4853,0;-4.8731,.0209,0;-5.368,.4317,0;-3.5954,2.5639,0;-3.1032,2.1517,0;-4.0587,-.1167,0;-5.5479,1.8446,0;-2.9258,.7383,0;-4.4149,2.7106,0;2.164,-1.2544,0;-4.5996,7.7417,0;-3.6672,-1.7704,0;-8.0432,2.3225,0;2.6003,.995,0;3.0322,.2444,0;-6.7636,6.9885,0;-6.3317,7.7392,0;-1.4999,-2.514,0;-1.0691,-1.7627,0;-8.4629,.07,0;-8.9003,.8175,0;-1.9396,-.2653,0;-6.7309,.0802,0;

Duplicates CHEMBL5199986_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199986_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199986_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199986_s0_p0.sdf

Formula	C₂₂H₂₈Cl₂N₁₀O₂
MW	535.44
InChIKey	LQFOZYINFGLCLH-BLQUTGIFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.61
logP	5.2356
PSA	242
MR	141.23
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.17969
PM7_Total_Energy_ev	-6063.99468
PM7_Electronic_Energy_ev	-58346.31199
PM7_Dipole_Debye	4.38871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	503.71
PM7_COSMO_Volue_cubic_ang	607.75
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	3.381586178312661
OPENEYE_Name	4-[(1~{S},2~{S},4~{R},5~{R})-5-(4-carbamimidoyl-2-chloro-phenoxy)-2,4-diguanidino-cyclohexoxy]-3-chloro-benzamidine
SMILES	c1cc(c(cc1C(=N)N)Cl)OC2CC(C(CC2NC(=N)N)NC(=N)N)Oc3ccc(cc3Cl)C(=N)N
Canonical_SMILES	NC(=N)N[C@@H]1C[C@H](NC(=N)N)[C@H](C[C@H]1Oc1ccc(cc1Cl)C(=N)N)Oc1ccc(cc1Cl)C(=N)N
InChI	1/C22H28Cl2N10O2/c23-11-5-9(19(25)26)1-3-15(11)35-17-8-18(14(34-22(31)32)7-13(17)33-21(29)30)36-16-4-2-10(20(27)28)6-12(16)24/h1-6,13-14,17-18H,7-8H2,(H3,25,26)(H3,27,28)(H4,29,30,33)(H4,31,32,34)/f/h25,27,29,31,33-34H,26,28,30,32H2
InChI_3D	1S/C22H28Cl2N10O2/c23-11-5-9(19(25)26)1-3-15(11)35-17-8-18(14(34-22(31)32)7-13(17)33-21(29)30)36-16-4-2-10(20(27)28)6-12(16)24/h1-6,13-14,17-18H,7-8H2,(H3,25,26)(H3,27,28)(H4,29,30,33)(H4,31,32,34)/t13-,14+,17-,18+
AuxInfo	1/1/N:1,2,3,4,5,6,17,18,7,8,11,12,19,20,9,10,21,22,13,14,15,16,35,36,23,27,24,28,25,29,26,30,31,32,33,34/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)(29,31)(30,32)(33,34)(35,36)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;;;;;s17;s17;s18s19;s18s20;w13;w14;w15;w16;s13;s14;s15;s16;s15s19;s16s20;s9s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;/rC:;-4.5966,5.2404,0;-.8675,.4975,0;-4.5908,4.2404,0;.8675,1.5027,0;-6.3317,5.2353,0;.8675,.4975,0;-5.4627,5.7404,0;-.8675,1.5027,0;-5.4598,3.7353,0;0,2.0104,0;-6.3347,4.2301,0;1.7328,-.0038,0;-5.4641,6.7404,0;-2.3689,-1.5166,0;-7.6028,1.0751,0;-4.876,.5209,0;-3.5954,2.0639,0;-3.89,.354,0;-5.2235,1.4641,0;-3.248,1.1207,0;-4.585,2.2404,0;1.7313,-1.0038,0;-4.5989,7.2417,0;-3.2335,-2.0191,0;-7.6087,2.0751,0;2.5995,.495,0;-6.3309,7.2392,0;-1.5014,-2.014,0;-8.4659,.57,0;-2.3719,-.5166,0;-6.7338,.5802,0;-1.735,2.0001,0;-5.4539,2.7353,0;0,3.0104,0;-7.1993,3.7276,0;0,-.5,0;-4.1643,5.4917,0;-1.3001,.2469,0;-4.1567,3.9923,0;1.3012,1.7514,0;-6.7647,5.4853,0;-4.8731,.0209,0;-5.368,.4317,0;-3.5954,2.5639,0;-3.1032,2.1517,0;-4.0587,-.1167,0;-5.5479,1.8446,0;-2.9258,.7383,0;-4.4149,2.7106,0;2.164,-1.2544,0;-4.5996,7.7417,0;-3.6672,-1.7704,0;-8.0432,2.3225,0;2.6003,.995,0;3.0322,.2444,0;-6.7636,6.9885,0;-6.3317,7.7392,0;-1.4999,-2.514,0;-1.0691,-1.7627,0;-8.4629,.07,0;-8.9003,.8175,0;-1.9396,-.2653,0;-6.7309,.0802,0;
Duplicates	CHEMBL5199986_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199986_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199986_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199986_s0_p0.sdf