CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186357_p0 (2528210)

Formula C₃₁H₄₁N₇O₂

MW 543.71

InChIKey JCHUZEULHHBDND-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.17

logP 3.7809

PSA 85.54

MR 170.16

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.9335

PM7_Total_Energy_ev -6252.44526

PM7_Electronic_Energy_ev -61710.38927

PM7_Dipole_Debye 4.30663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 570.14

PM7_COSMO_Volue_cubic_ang 680.97

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.4726781396496422

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

SMILES c1cc2c(cc1CN3CCC(CC3)N4CCN(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)CN2CCC(CC2)N2CCN(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)/f/h33-34H

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)

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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4789,2.0008,0;-2.6158,3.5059,0;-2.6069,1.5008,0;-1.7438,3.0059,0;-3.4419,5.4098,0;-5.0698,4.8101,0;-3.7893,6.3529,0;-5.4172,5.7533,0;-3.4789,3.0009,0;-5.1244,7.4677,0;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;-4.0838,4.643,0;-4.7787,6.5293,0;-1.735,2.0008,0;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;-3.9714,2.0872,0;-3.649,1.5307,0;-2.2959,3.8902,0;-2.939,3.8874,0;-2.928,1.1175,0;-2.2859,1.1174,0;-1.2508,2.9224,0;-1.5751,3.4765,0;-3.1197,5.0274,0;-3.0096,5.661,0;-5.5618,4.7209,0;-5.0669,4.3101,0;-3.2971,6.4407,0;-3.7893,6.8529,0;-5.7415,6.1338,0;-5.8488,5.5007,0;-3.9712,2.9131,0;-4.6552,7.6405,0;-5.5935,7.2948,0;-5.2972,7.9368,0;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;

Duplicates CHEMBL5186357_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p0.sdf

Formula	C₃₁H₄₁N₇O₂
MW	543.71
InChIKey	JCHUZEULHHBDND-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.17
logP	3.7809
PSA	85.54
MR	170.16
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.9335
PM7_Total_Energy_ev	-6252.44526
PM7_Electronic_Energy_ev	-61710.38927
PM7_Dipole_Debye	4.30663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	570.14
PM7_COSMO_Volue_cubic_ang	680.97
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.4726781396496422
OPENEYE_Name	2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-6-[[4-(4-methylpiperazin-1-yl)-1-piperidyl]methyl]-1~{H}-benzimidazole
SMILES	c1cc2c(cc1CN3CCC(CC3)N4CCN(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)CN2CCC(CC2)N2CCN(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)/f/h33-34H
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)
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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4789,2.0008,0;-2.6158,3.5059,0;-2.6069,1.5008,0;-1.7438,3.0059,0;-3.4419,5.4098,0;-5.0698,4.8101,0;-3.7893,6.3529,0;-5.4172,5.7533,0;-3.4789,3.0009,0;-5.1244,7.4677,0;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;-4.0838,4.643,0;-4.7787,6.5293,0;-1.735,2.0008,0;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;-3.9714,2.0872,0;-3.649,1.5307,0;-2.2959,3.8902,0;-2.939,3.8874,0;-2.928,1.1175,0;-2.2859,1.1174,0;-1.2508,2.9224,0;-1.5751,3.4765,0;-3.1197,5.0274,0;-3.0096,5.661,0;-5.5618,4.7209,0;-5.0669,4.3101,0;-3.2971,6.4407,0;-3.7893,6.8529,0;-5.7415,6.1338,0;-5.8488,5.5007,0;-3.9712,2.9131,0;-4.6552,7.6405,0;-5.5935,7.2948,0;-5.2972,7.9368,0;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;
Duplicates	CHEMBL5186357_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186357_p0.sdf