CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189398_p0 (2531467)

Formula C₃₀H₃₃FN₄O₃

MW 516.62

InChIKey SEJDOSIBOAAJQU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.18

logP 5.7275

PSA 79.1

MR 150.459

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.78303

PM7_Total_Energy_ev -6225.5477

PM7_Electronic_Energy_ev -56561.47177

PM7_Dipole_Debye 3.96517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 551.5

PM7_COSMO_Volue_cubic_ang 623.5

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.5321878881987576

OPENEYE_Name (4-fluorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]carbamate

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)F)CC)C)CN5CCCC5CO

Canonical_SMILES OC[C@@H]1CCCN1Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1ccc(cc1)F)c(n2)CC

InChI 1/C30H33FN4O3/c1-3-27-29(33-30(37)38-19-22-8-12-25(31)13-9-22)35-17-24(15-20(2)28(35)32-27)23-10-6-21(7-11-23)16-34-14-4-5-26(34)18-36/h6-13,15,17,26,36H,3-5,14,16,18-19H2,1-2H3,(H,33,37)/f/h33H

InChI_3D 1S/C30H33FN4O3/c1-3-27-29(33-30(37)38-19-22-8-12-25(31)13-9-22)35-17-24(15-20(2)28(35)32-27)23-10-6-21(7-11-23)16-34-14-4-5-26(34)18-36/h6-13,15,17,26,36H,3-5,14,16,18-19H2,1-2H3,(H,33,37)/t26-/m0/s1

AuxInfo 1/1/N:26,25,29,21,22,3,4,5,6,1,2,7,8,23,16,27,17,30,28,19,10,11,9,18,12,24,13,15,14,20,38,31,34,33,32,36,35,37/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;s21;s21;s22;s19;;s10;s11;s13s26;s24;s13d15;s14s15s17;s23s24s27;s14s20;d20;s30;s20s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;1.8482,7.1119,0;.5588,5.951,0;1.1756,7.8589,0;-.1138,6.698,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;.1912,7.6557,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-6.0842,5.075,0;-6.5838,4.207,0;-5.1064,4.8659,0;-5.9143,3.462,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-5.4141,2.5961,0;2.6938,-.3126,0;1.736,1.0058,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;-4.9138,1.7302,0;2.8746,4.6753,0;-.4779,8.3989,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;2.3374,7.2151,0;.405,5.4752,0;1.3315,8.334,0;-.6026,6.5926,0;-.4327,-.2506,0;.868,2.0137,0;-6.5411,5.2781,0;-5.9295,5.5504,0;-6.9184,3.8355,0;-6.9884,4.5006,0;-5.0545,5.3632,0;-4.6064,4.8673,0;-6.319,3.1682,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;-5.847,2.346,0;-4.9811,2.8462,0;3.7237,3.0851,0;-5.1637,1.2971,0;

Duplicates CHEMBL5189398_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189398_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189398_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189398_p0.sdf

Formula	C₃₀H₃₃FN₄O₃
MW	516.62
InChIKey	SEJDOSIBOAAJQU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.18
logP	5.7275
PSA	79.1
MR	150.459
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.78303
PM7_Total_Energy_ev	-6225.5477
PM7_Electronic_Energy_ev	-56561.47177
PM7_Dipole_Debye	3.96517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	551.5
PM7_COSMO_Volue_cubic_ang	623.5
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.5321878881987576
OPENEYE_Name	(4-fluorophenyl)methyl ~{N}-[2-ethyl-6-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methyl-imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4ccc(cc4)F)CC)C)CN5CCCC5CO
Canonical_SMILES	OC[C@@H]1CCCN1Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1ccc(cc1)F)c(n2)CC
InChI	1/C30H33FN4O3/c1-3-27-29(33-30(37)38-19-22-8-12-25(31)13-9-22)35-17-24(15-20(2)28(35)32-27)23-10-6-21(7-11-23)16-34-14-4-5-26(34)18-36/h6-13,15,17,26,36H,3-5,14,16,18-19H2,1-2H3,(H,33,37)/f/h33H
InChI_3D	1S/C30H33FN4O3/c1-3-27-29(33-30(37)38-19-22-8-12-25(31)13-9-22)35-17-24(15-20(2)28(35)32-27)23-10-6-21(7-11-23)16-34-14-4-5-26(34)18-36/h6-13,15,17,26,36H,3-5,14,16,18-19H2,1-2H3,(H,33,37)/t26-/m0/s1
AuxInfo	1/1/N:26,25,29,21,22,3,4,5,6,1,2,7,8,23,16,27,17,30,28,19,10,11,9,18,12,24,13,15,14,20,38,31,34,33,32,36,35,37/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;;s9s16d17;s15d16;;;s21;s21;s22;s19;;s10;s11;s13s26;s24;s13d15;s14s15s17;s23s24s27;s14s20;d20;s30;s20s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s36;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;1.8482,7.1119,0;.5588,5.951,0;1.1756,7.8589,0;-.1138,6.698,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;.1912,7.6557,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.5655,3.7243,0;-6.0842,5.075,0;-6.5838,4.207,0;-5.1064,4.8659,0;-5.9143,3.462,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-5.4141,2.5961,0;2.6938,-.3126,0;1.736,1.0058,0;-4.997,3.8715,0;3.2346,2.9811,0;1.5874,3.5164,0;-4.9138,1.7302,0;2.8746,4.6753,0;-.4779,8.3989,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;2.3374,7.2151,0;.405,5.4752,0;1.3315,8.334,0;-.6026,6.5926,0;-.4327,-.2506,0;.868,2.0137,0;-6.5411,5.2781,0;-5.9295,5.5504,0;-6.9184,3.8355,0;-6.9884,4.5006,0;-5.0545,5.3632,0;-4.6064,4.8673,0;-6.319,3.1682,0;1.3674,-1.4982,0;.3674,-1.4976,0;.8672,-1.9979,0;6.0358,1.0024,0;6.0358,.0024,0;6.5358,.5024,0;-3.7277,2.5671,0;-3.2302,3.4346,0;1.8339,5.084,0;2.5771,5.7531,0;5.0358,1.0023,0;5.0358,.0023,0;-5.847,2.346,0;-4.9811,2.8462,0;3.7237,3.0851,0;-5.1637,1.2971,0;
Duplicates	CHEMBL5189398_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189398_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189398_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189398_p0.sdf