CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192921 (2535368)

Formula C₃₁H₃₁N₅O₄

MW 537.62

InChIKey USBWBRLHRGYCPG-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.56

logP 4.8327

PSA 105.36

MR 156.753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.20456

PM7_Total_Energy_ev -6335.9381

PM7_Electronic_Energy_ev -57984.17407

PM7_Dipole_Debye 6.16363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 542.12

PM7_COSMO_Volue_cubic_ang 642.55

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 2.871179050695825

OPENEYE_Name [4-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]phenyl]-morpholino-methanone

SMILES c1cc(ccc1c2ccc3c(c2)[nH]c(n3)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC)C(=O)N6CCOCC6

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)c2ccc(cc2)C(=O)N2CCOCC2)cc(c1)OC

InChI 1/C31H31N5O4/c1-38-25-15-20(16-26(19-25)39-2)3-9-24-18-29(35-34-24)30-32-27-10-8-23(17-28(27)33-30)21-4-6-22(7-5-21)31(37)36-11-13-40-14-12-36/h4-8,10,15-19H,3,9,11-14H2,1-2H3,(H,32,33)(H,34,35)/f/h33-34H

InChI_3D 1S/C31H31N5O4/c1-38-25-15-20(16-26(19-25)39-2)3-9-24-18-29(35-34-24)30-32-27-10-8-23(17-28(27)33-30)21-4-6-22(7-5-21)31(37)36-11-13-40-14-12-36/h4-8,10,15-19H,3,9,11-14H2,1-2H3,(H,32,33)(H,34,35)

AuxInfo 1/1/N:28,29,30,1,2,4,5,3,31,6,24,25,26,27,8,9,7,11,10,15,12,14,13,21,18,19,16,17,20,22,23,32,34,35,33,36,37,39,40,38/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)(25,26)(38,39)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;s1d2;s3d7s12;s4d5;d8s9;s6;s7d16;s8d10;d9s10;s11;d11;s20;s14;;;s24;s25;;;s15;s21s30;s16d22;d20;s17s22;s21s33;s23s24s25;d23;s26s27;s18s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s35;/rC:-1.7306,.9982,0;-.8675,2.5033,0;;-2.6026,1.4983,0;-1.7395,3.0034,0;.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;-.8675,1.5033,0;0,1.0058,0;-2.6115,2.5034,0;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;-4.1295,3.374,0;-4.9883,1.8715,0;-5.8602,3.3715,0;-5.8574,1.3663,0;-6.7292,2.8663,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-4.9941,2.8715,0;-4.1324,4.374,0;-6.7322,1.8612,0;8.84,-4.3476,0;10.8972,-1.5448,0;-1.7284,.4982,0;-.4348,2.7539,0;-.4327,-.2506,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.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;-4.4963,1.9607,0;-4.8155,1.4023,0;-6.1823,3.7539,0;-5.5391,3.7548,0;-5.5341,.9849,0;-6.1761,.9811,0;-7.2217,2.78,0;-6.9007,3.336,0;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;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;

Duplicates CHEMBL5192921

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192921.sdf

Formula	C₃₁H₃₁N₅O₄
MW	537.62
InChIKey	USBWBRLHRGYCPG-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.56
logP	4.8327
PSA	105.36
MR	156.753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.20456
PM7_Total_Energy_ev	-6335.9381
PM7_Electronic_Energy_ev	-57984.17407
PM7_Dipole_Debye	6.16363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	542.12
PM7_COSMO_Volue_cubic_ang	642.55
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	2.871179050695825
OPENEYE_Name	[4-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]phenyl]-morpholino-methanone
SMILES	c1cc(ccc1c2ccc3c(c2)[nH]c(n3)c4cc([nH]n4)CCc5cc(cc(c5)OC)OC)C(=O)N6CCOCC6
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)c2ccc(cc2)C(=O)N2CCOCC2)cc(c1)OC
InChI	1/C31H31N5O4/c1-38-25-15-20(16-26(19-25)39-2)3-9-24-18-29(35-34-24)30-32-27-10-8-23(17-28(27)33-30)21-4-6-22(7-5-21)31(37)36-11-13-40-14-12-36/h4-8,10,15-19H,3,9,11-14H2,1-2H3,(H,32,33)(H,34,35)/f/h33-34H
InChI_3D	1S/C31H31N5O4/c1-38-25-15-20(16-26(19-25)39-2)3-9-24-18-29(35-34-24)30-32-27-10-8-23(17-28(27)33-30)21-4-6-22(7-5-21)31(37)36-11-13-40-14-12-36/h4-8,10,15-19H,3,9,11-14H2,1-2H3,(H,32,33)(H,34,35)
AuxInfo	1/1/N:28,29,30,1,2,4,5,3,31,6,24,25,26,27,8,9,7,11,10,15,12,14,13,21,18,19,16,17,20,22,23,32,34,35,33,36,37,39,40,38/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)(25,26)(38,39)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;s1d2;s3d7s12;s4d5;d8s9;s6;s7d16;s8d10;d9s10;s11;d11;s20;s14;;;s24;s25;;;s15;s21s30;s16d22;d20;s17s22;s21s33;s23s24s25;d23;s26s27;s18s28;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s35;/rC:-1.7306,.9982,0;-.8675,2.5033,0;;-2.6026,1.4983,0;-1.7395,3.0034,0;.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;-.8675,1.5033,0;0,1.0058,0;-2.6115,2.5034,0;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;-4.1295,3.374,0;-4.9883,1.8715,0;-5.8602,3.3715,0;-5.8574,1.3663,0;-6.7292,2.8663,0;9.6464,-4.939,0;11.7044,-2.1351,0;7.4399,-1.1774,0;6.6318,-.5884,0;2.6938,-.3126,0;4.8713,1.3134,0;2.6938,1.3168,0;5.8265,1.0023,0;-4.9941,2.8715,0;-4.1324,4.374,0;-6.7322,1.8612,0;8.84,-4.3476,0;10.8972,-1.5448,0;-1.7284,.4982,0;-.4348,2.7539,0;-.4327,-.2506,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.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;-4.4963,1.9607,0;-4.8155,1.4023,0;-6.1823,3.7539,0;-5.5391,3.7548,0;-5.5341,.9849,0;-6.1761,.9811,0;-7.2217,2.78,0;-6.9007,3.336,0;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;6.9263,-.1843,0;6.3373,-.9924,0;2.8483,1.7923,0;6.2315,1.2954,0;
Duplicates	CHEMBL5192921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192921.sdf