CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186357_p7 (2528211)

Formula C₃₁H₄₃N₇O₂

MW 545.73

InChIKey JCHUZEULHHBDND-VFUWOBIZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 83

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 4.2093

PSA 87.94

MR 172.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 376.56992

PM7_Total_Energy_ev -6265.21774

PM7_Electronic_Energy_ev -62505.83048

PM7_Dipole_Debye 58.57237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.182

PM7_LUMO_Energy_ev -5.988

PM7_COSMO_Area_square_ang 583.07

PM7_COSMO_Volue_cubic_ang 695.23

PM7_Electron_Affinity_ev 5.988

PM7_Ionization_Energy_ev 11.182

PM7_Energy_Gap_ev 5.194

PM7_Global_Hardness_ev 2.597

PM7_Global_Softness_ev 0.3850596842510589

PM7_Chemical_Potential_ev -8.585

PM7_Electronigativity_ev 8.585

PM7_Back_Donation_Energy_ev -0.64925

PM7_Electrophilicity_ev 14.18987774355025

OPENEYE_Name 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-6-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-ium-1-yl]methyl]-1~{H}-benzimidazole

SMILES c1cc2c(cc1C[NH+]3CCC(CC3)N4CC[NH+](CC4)C)[nH]c(n2)c5cc([nH]n5)CCc6cc(cc(c6)OC)OC

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)C[N@@H+]2CC[C@H](CC2)N2CC[N@H+](CC2)C)cc(c1)OC

InChI 1/C31H41N7O2/c1-36-12-14-38(15-13-36)25-8-10-37(11-9-25)21-23-5-7-28-29(18-23)33-31(32-28)30-19-24(34-35-30)6-4-22-16-26(39-2)20-27(17-22)40-3/h5,7,16-20,25H,4,6,8-15,21H2,1-3H3,(H,32,33)(H,34,35)/p+2/fC31H43N7O2/h33-34,36-37H/q+2

InChI_3D 1S/C31H41N7O2/c1-36-12-14-38(15-13-36)25-8-10-37(11-9-25)21-23-5-7-28-29(18-23)33-31(32-28)30-19-24(34-35-30)6-4-22-16-26(39-2)20-27(17-22)40-3/h5,7,16-20,25H,4,6,8-15,21H2,1-3H3,(H,32,33)(H,34,35)/p+2

AuxInfo 1/1/N:26,27,28,29,1,31,2,17,18,19,20,23,24,21,22,4,5,3,7,6,30,9,8,15,25,12,13,10,11,14,16,32,34,35,33,37,38,36,39,40/E:(2,3)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)(39,40)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;s2;s3d10;s4d6;d5s6;s7;d7;s14;;;s17;s18;;;s21;s22;s17s18;;;;s9;s8;s15s29;s10d16;d14;s11s16;s15s33;s21s22s25;s23s24s26;s19s20s30;s12s27;s13s28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s37;s38;/rC:;.868,-.4979,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;0,1.0058,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-3.7194,1.2503,0;-4.029,2.9575,0;-2.7303,1.4297,0;-3.0399,3.1368,0;-6.746,2.3738,0;-5.8874,3.8812,0;-7.6194,2.8712,0;-6.7608,4.3787,0;-4.3637,2.0151,0;-9.3521,3.5589,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;-.8675,1.5033,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-5.8843,2.8812,0;-7.6311,3.8761,0;-2.3856,2.3739,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-4.1516,.999,0;-3.5465,.7811,0;-4.0319,3.4575,0;-4.522,3.0409,0;-2.7289,.9297,0;-2.2378,1.3433,0;-2.6091,3.3906,0;-3.2141,3.6055,0;-6.4217,1.9933,0;-7.0648,1.9886,0;-5.7187,4.3519,0;-5.3947,3.7964,0;-7.7867,2.4001,0;-8.1126,2.9533,0;-7.0829,4.7611,0;-6.4409,4.763,0;-4.6836,1.6308,0;-9.2614,3.0672,0;-9.4427,4.0506,0;-9.8438,3.4682,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;-.6187,1.937,0;-1.1162,1.0695,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;-7.8039,4.3453,0;-2.0668,2.7591,0;

Duplicates CHEMBL5186357_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p7.sdf

Formula	C₃₁H₄₃N₇O₂
MW	545.73
InChIKey	JCHUZEULHHBDND-VFUWOBIZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	83
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	4.2093
PSA	87.94
MR	172.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	376.56992
PM7_Total_Energy_ev	-6265.21774
PM7_Electronic_Energy_ev	-62505.83048
PM7_Dipole_Debye	58.57237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.182
PM7_LUMO_Energy_ev	-5.988
PM7_COSMO_Area_square_ang	583.07
PM7_COSMO_Volue_cubic_ang	695.23
PM7_Electron_Affinity_ev	5.988
PM7_Ionization_Energy_ev	11.182
PM7_Energy_Gap_ev	5.194
PM7_Global_Hardness_ev	2.597
PM7_Global_Softness_ev	0.3850596842510589
PM7_Chemical_Potential_ev	-8.585
PM7_Electronigativity_ev	8.585
PM7_Back_Donation_Energy_ev	-0.64925
PM7_Electrophilicity_ev	14.18987774355025
OPENEYE_Name	2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-6-[[4-(4-methylpiperazin-4-ium-1-yl)piperidin-1-ium-1-yl]methyl]-1~{H}-benzimidazole
SMILES	c1cc2c(cc1C[NH+]3CCC(CC3)N4CC[NH+](CC4)C)[nH]c(n2)c5cc([nH]n5)CCc6cc(cc(c6)OC)OC
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)C[N@@H+]2CC[C@H](CC2)N2CC[N@H+](CC2)C)cc(c1)OC
InChI	1/C31H41N7O2/c1-36-12-14-38(15-13-36)25-8-10-37(11-9-25)21-23-5-7-28-29(18-23)33-31(32-28)30-19-24(34-35-30)6-4-22-16-26(39-2)20-27(17-22)40-3/h5,7,16-20,25H,4,6,8-15,21H2,1-3H3,(H,32,33)(H,34,35)/p+2/fC31H43N7O2/h33-34,36-37H/q+2
InChI_3D	1S/C31H41N7O2/c1-36-12-14-38(15-13-36)25-8-10-37(11-9-25)21-23-5-7-28-29(18-23)33-31(32-28)30-19-24(34-35-30)6-4-22-16-26(39-2)20-27(17-22)40-3/h5,7,16-20,25H,4,6,8-15,21H2,1-3H3,(H,32,33)(H,34,35)/p+2
AuxInfo	1/1/N:26,27,28,29,1,31,2,17,18,19,20,23,24,21,22,4,5,3,7,6,30,9,8,15,25,12,13,10,11,14,16,32,34,35,33,37,38,36,39,40/E:(2,3)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)(39,40)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;s2;s3d10;s4d6;d5s6;s7;d7;s14;;;s17;s18;;;s21;s22;s17s18;;;;s9;s8;s15s29;s10d16;d14;s11s16;s15s33;s21s22s25;s23s24s26;s19s20s30;s12s27;s13s28;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s37;s38;/rC:;.868,-.4979,0;.868,1.5137,0;8.1434,-2.761,0;9.1675,-1.3604,0;9.8685,-2.9475,0;4.8711,-.3085,0;0,1.0058,0;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-3.7194,1.2503,0;-4.029,2.9575,0;-2.7303,1.4297,0;-3.0399,3.1368,0;-6.746,2.3738,0;-5.8874,3.8812,0;-7.6194,2.8712,0;-6.7608,4.3787,0;-4.3637,2.0151,0;-9.3521,3.5589,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;-.8675,1.5033,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-5.8843,2.8812,0;-7.6311,3.8761,0;-2.3856,2.3739,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-4.1516,.999,0;-3.5465,.7811,0;-4.0319,3.4575,0;-4.522,3.0409,0;-2.7289,.9297,0;-2.2378,1.3433,0;-2.6091,3.3906,0;-3.2141,3.6055,0;-6.4217,1.9933,0;-7.0648,1.9886,0;-5.7187,4.3519,0;-5.3947,3.7964,0;-7.7867,2.4001,0;-8.1126,2.9533,0;-7.0829,4.7611,0;-6.4409,4.763,0;-4.6836,1.6308,0;-9.2614,3.0672,0;-9.4427,4.0506,0;-9.8438,3.4682,0;9.9421,-4.5358,0;9.3507,-5.3422,0;10.0496,-5.2347,0;11.9996,-1.7314,0;11.4093,-2.5387,0;12.1081,-2.4302,0;7.1454,-1.5814,0;7.7344,-.7733,0;-.6187,1.937,0;-1.1162,1.0695,0;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;-7.8039,4.3453,0;-2.0668,2.7591,0;
Duplicates	CHEMBL5186357_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p7.sdf