CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194498_s0_p0_t0 (2537109)

Formula C₂₄H₃₂N₁₀O₂

MW 492.58

InChIKey SIHGVQVZNJEUMV-YUIAPFLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.32

logP 4.7662

PSA 206.72

MR 143.739

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.09586

PM7_Total_Energy_ev -5830.02066

PM7_Electronic_Energy_ev -48904.19935

PM7_Dipole_Debye 14.20967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 550.9

PM7_COSMO_Volue_cubic_ang 596.87

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.52061868810368

OPENEYE_Name ~{N},~{N}'-bis[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]hexanediamide

SMILES c1cc(ccc1C(=NNC(=N)N)C)NC(=O)CCCCC(=O)Nc2ccc(cc2)C(=NNC(=N)N)C

Canonical_SMILES O=C(Nc1ccc(cc1)/C(=N/NC(=N)N)/C)CCCCC(=O)Nc1ccc(cc1)/C(=N/NC(=N)N)/C

InChI 1/C24H32N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H4,25,26,33)(H4,27,28,34)/f/h25,27,29-30,33-34H,26,28H2

InChI_3D 1S/C24H32N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H4,25,26,33)(H4,27,28,34)/b31-15+,32-16+

AuxInfo 1/1/N:19,20,23,24,21,22,1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,25,29,26,30,31,32,27,28,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8,9,10)(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)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)(29,30)(31,32)(33,34)(35,36)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s13;s14;s15;s16;s21;s22s23;w17;w18;w13;w14;s17;s18;s11s15;s12s16;s17s27;s18s28;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s30;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,11.5233,0;-2.5996,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,10.5181,0;-2.5996,10.5181,0;;-1.7321,12.0208,0;0,2.0104,0;-1.7321,10.0104,0;0,-1,0;-1.7321,13.0208,0;-.866,3.5104,0;-.866,8.5104,0;-1.7321,-3,0;0,15.0208,0;.866,-1.5,0;-2.5981,13.5208,0;-.866,4.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.732,-4,0;.866,14.5208,0;-.866,-1.5,0;-.866,13.5208,0;-2.5981,-2.5,0;0,16.0208,0;0,3.0104,0;-1.7321,9.0104,0;-.866,-2.5,0;-.866,14.5208,0;-1.7321,3.0104,0;0,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,11.7739,0;-3.0322,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,10.2694,0;-3.0333,10.2694,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-2.8481,13.0878,0;-2.3481,13.9538,0;-3.0311,13.7708,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.299,-4.25,0;.866,14.0208,0;-3.0311,-2.75,0;-2.5981,-2,0;.433,16.2708,0;-.433,16.2708,0;.433,3.2604,0;-2.1651,8.7604,0;-.433,-2.75,0;-1.299,14.7708,0;

Duplicates CHEMBL5194498_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p0_t0.sdf

Formula	C₂₄H₃₂N₁₀O₂
MW	492.58
InChIKey	SIHGVQVZNJEUMV-YUIAPFLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.32
logP	4.7662
PSA	206.72
MR	143.739
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.09586
PM7_Total_Energy_ev	-5830.02066
PM7_Electronic_Energy_ev	-48904.19935
PM7_Dipole_Debye	14.20967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	550.9
PM7_COSMO_Volue_cubic_ang	596.87
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.52061868810368
OPENEYE_Name	~{N},~{N}'-bis[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]hexanediamide
SMILES	c1cc(ccc1C(=NNC(=N)N)C)NC(=O)CCCCC(=O)Nc2ccc(cc2)C(=NNC(=N)N)C
Canonical_SMILES	O=C(Nc1ccc(cc1)/C(=N/NC(=N)N)/C)CCCCC(=O)Nc1ccc(cc1)/C(=N/NC(=N)N)/C
InChI	1/C24H32N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H4,25,26,33)(H4,27,28,34)/f/h25,27,29-30,33-34H,26,28H2
InChI_3D	1S/C24H32N10O2/c1-15(31-33-23(25)26)17-7-11-19(12-8-17)29-21(35)5-3-4-6-22(36)30-20-13-9-18(10-14-20)16(2)32-34-24(27)28/h7-14H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H4,25,26,33)(H4,27,28,34)/b31-15+,32-16+
AuxInfo	1/1/N:19,20,23,24,21,22,1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,25,29,26,30,31,32,27,28,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8,9,10)(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)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,27)(26,28)(29,30)(31,32)(33,34)(35,36)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;s13;s14;s15;s16;s21;s22s23;w17;w18;w13;w14;s17;s18;s11s15;s12s16;s17s27;s18s28;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s30;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,11.5233,0;-2.5996,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,10.5181,0;-2.5996,10.5181,0;;-1.7321,12.0208,0;0,2.0104,0;-1.7321,10.0104,0;0,-1,0;-1.7321,13.0208,0;-.866,3.5104,0;-.866,8.5104,0;-1.7321,-3,0;0,15.0208,0;.866,-1.5,0;-2.5981,13.5208,0;-.866,4.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,6.5104,0;-1.732,-4,0;.866,14.5208,0;-.866,-1.5,0;-.866,13.5208,0;-2.5981,-2.5,0;0,16.0208,0;0,3.0104,0;-1.7321,9.0104,0;-.866,-2.5,0;-.866,14.5208,0;-1.7321,3.0104,0;0,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,11.7739,0;-3.0322,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,10.2694,0;-3.0333,10.2694,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-2.8481,13.0878,0;-2.3481,13.9538,0;-3.0311,13.7708,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.299,-4.25,0;.866,14.0208,0;-3.0311,-2.75,0;-2.5981,-2,0;.433,16.2708,0;-.433,16.2708,0;.433,3.2604,0;-2.1651,8.7604,0;-.433,-2.75,0;-1.299,14.7708,0;
Duplicates	CHEMBL5194498_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194498_s0_p0_t0.sdf