CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196797 (2539629)

Formula C₃₀H₃₁N₅O₃

MW 509.61

InChIKey MQYOWYIEYBIMAM-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.16

logP 5.324

PSA 88.29

MR 152.082

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.18528

PM7_Total_Energy_ev -5917.44203

PM7_Electronic_Energy_ev -53663.62584

PM7_Dipole_Debye 3.48304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.097

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 523.71

PM7_COSMO_Volue_cubic_ang 616.48

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.097

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 2.412738712429453

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

SMILES c1cc2c(cc1c3ccc(cc3)N4CCOCC4)[nH]c(n2)c5cc([nH]n5)CCc6cc(cc(c6)OC)OC

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

InChI 1/C30H31N5O3/c1-36-25-15-20(16-26(19-25)37-2)3-7-23-18-29(34-33-23)30-31-27-10-6-22(17-28(27)32-30)21-4-8-24(9-5-21)35-11-13-38-14-12-35/h4-6,8-10,15-19H,3,7,11-14H2,1-2H3,(H,31,32)(H,33,34)/f/h32-33H

InChI_3D 1S/C30H31N5O3/c1-36-25-15-20(16-26(19-25)37-2)3-7-23-18-29(34-33-23)30-31-27-10-6-22(17-28(27)32-30)21-4-8-24(9-5-21)35-11-13-38-14-12-35/h4-6,8-10,15-19H,3,7,11-14H2,1-2H3,(H,31,32)(H,33,34)

AuxInfo 1/1/N:27,28,29,2,3,1,30,5,6,4,23,24,25,26,8,9,7,11,10,14,12,13,21,17,18,19,15,16,20,22,31,33,34,32,35,37,38,36/E:(1,2)(4,5)(8,9)(11,12)(13,14)(15,16)(25,26)(36,37)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;s2d3;s1d7s12;d8s9;s4;s7d15;s5d6;s8d10;d9s10;s11;d11;s20;;;s23;s24;;;s14;s21s29;s15d22;d20;s16s22;s21s32;s17s23s24;s25s26;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;/rC:;-1.7306,.9982,0;-.8675,2.5033,0;.868,-.4979,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.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;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;-2.6115,2.5034,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-4.3421,2.4958,0;-3.4789,4.0009,0;-5.214,2.9959,0;-4.3509,4.501,0;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;-3.4789,3.0009,0;-5.2229,4.001,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4348,2.7539,0;.8677,-.9979,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-4.0188,2.1144,0;-4.662,2.1116,0;-3.3088,4.4711,0;-2.9865,3.9146,0;-5.3828,2.5252,0;-5.707,3.0794,0;-4.6719,4.8843,0;-4.0299,4.8843,0;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 CHEMBL5196797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196797.sdf

Formula	C₃₀H₃₁N₅O₃
MW	509.61
InChIKey	MQYOWYIEYBIMAM-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.16
logP	5.324
PSA	88.29
MR	152.082
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.18528
PM7_Total_Energy_ev	-5917.44203
PM7_Electronic_Energy_ev	-53663.62584
PM7_Dipole_Debye	3.48304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.097
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	523.71
PM7_COSMO_Volue_cubic_ang	616.48
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.097
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	2.412738712429453
OPENEYE_Name	4-[4-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-benzimidazol-5-yl]phenyl]morpholine
SMILES	c1cc2c(cc1c3ccc(cc3)N4CCOCC4)[nH]c(n2)c5cc([nH]n5)CCc6cc(cc(c6)OC)OC
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)cc(cc3)c2ccc(cc2)N2CCOCC2)cc(c1)OC
InChI	1/C30H31N5O3/c1-36-25-15-20(16-26(19-25)37-2)3-7-23-18-29(34-33-23)30-31-27-10-6-22(17-28(27)32-30)21-4-8-24(9-5-21)35-11-13-38-14-12-35/h4-6,8-10,15-19H,3,7,11-14H2,1-2H3,(H,31,32)(H,33,34)/f/h32-33H
InChI_3D	1S/C30H31N5O3/c1-36-25-15-20(16-26(19-25)37-2)3-7-23-18-29(34-33-23)30-31-27-10-6-22(17-28(27)32-30)21-4-8-24(9-5-21)35-11-13-38-14-12-35/h4-6,8-10,15-19H,3,7,11-14H2,1-2H3,(H,31,32)(H,33,34)
AuxInfo	1/1/N:27,28,29,2,3,1,30,5,6,4,23,24,25,26,8,9,7,11,10,14,12,13,21,17,18,19,15,16,20,22,31,33,34,32,35,37,38,36/E:(1,2)(4,5)(8,9)(11,12)(13,14)(15,16)(25,26)(36,37)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;s2d3;s1d7s12;d8s9;s4;s7d15;s5d6;s8d10;d9s10;s11;d11;s20;;;s23;s24;;;s14;s21s29;s15d22;d20;s16s22;s21s32;s17s23s24;s25s26;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;/rC:;-1.7306,.9982,0;-.8675,2.5033,0;.868,-.4979,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.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;8.248,-1.7664,0;1.736,-.0013,0;1.736,1.0058,0;-2.6115,2.5034,0;8.9489,-3.3536,0;9.9824,-1.9488,0;4.2858,.5023,0;5.8237,.0007,0;3.2858,.5022,0;-4.3421,2.4958,0;-3.4789,4.0009,0;-5.214,2.9959,0;-4.3509,4.501,0;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;-3.4789,3.0009,0;-5.2229,4.001,0;8.84,-4.3476,0;10.8972,-1.5448,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4348,2.7539,0;.8677,-.9979,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.868,2.0137,0;7.686,-2.963,0;9.2198,-.8631,0;10.2712,-3.2438,0;4.7158,-.7837,0;-4.0188,2.1144,0;-4.662,2.1116,0;-3.3088,4.4711,0;-2.9865,3.9146,0;-5.3828,2.5252,0;-5.707,3.0794,0;-4.6719,4.8843,0;-4.0299,4.8843,0;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	CHEMBL5196797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196797.sdf