CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189263_p0 (2531321)

Formula C₃₀H₃₂Cl₂N₄O₂

MW 551.51

InChIKey IEQJPIBZEGPDFG-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.64

logP 7.9244

PSA 58.87

MR 159.359

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.08771

PM7_Total_Energy_ev -5985.39187

PM7_Electronic_Energy_ev -56469.56273

PM7_Dipole_Debye 5.40639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 568.1

PM7_COSMO_Volue_cubic_ang 643.01

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.949094533333333

OPENEYE_Name (3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-8-methyl-6-[4-(1-piperidylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)CN5CCCCC5

Canonical_SMILES CCc1nc2n(c1NC(=O)OCc1cc(Cl)cc(c1)Cl)cc(cc2C)c1ccc(cc1)CN1CCCCC1

InChI 1/C30H32Cl2N4O2/c1-3-27-29(34-30(37)38-19-22-14-25(31)16-26(32)15-22)36-18-24(13-20(2)28(36)33-27)23-9-7-21(8-10-23)17-35-11-5-4-6-12-35/h7-10,13-16,18H,3-6,11-12,17,19H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C30H32Cl2N4O2/c1-3-27-29(34-30(37)38-19-22-14-25(31)16-26(32)15-22)36-18-24(13-20(2)28(36)33-27)23-9-7-21(8-10-23)17-35-11-5-4-6-12-35/h7-10,13-16,18H,3-6,11-12,17,19H2,1-2H3,(H,34,37)

AuxInfo 1/1/N:27,26,30,21,22,23,3,4,1,2,24,25,16,5,6,7,28,17,29,19,9,10,8,18,11,12,13,15,14,20,37,38,31,34,33,32,35,36/E:(5,6)(7,8)(9,10)(11,12)(14,15)(25,26)(31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;s21;s21;s22;s23;s19;;s9;s10;s13s27;s13d15;s14s15s17;s24s25s28;s14s20;d20;s20s29;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.5579,5.9552,0;1.8456,7.1181,0;.1948,7.6519,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;-.1145,6.6955,0;1.1764,7.8681,0;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;-6.0904,4.4985,0;-5.2273,5.0035,0;-6.0904,3.4985,0;-4.3553,4.5035,0;-5.2184,2.9984,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;-4.3464,3.4984,0;3.2346,2.9811,0;1.5874,3.5164,0;2.8746,4.6753,0;-1.092,6.4848,0;1.4841,8.8196,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.4041,5.4795,0;2.3349,7.2213,0;-.1414,8.022,0;-.4327,-.2506,0;.868,2.0137,0;-6.5826,4.4107,0;-6.2632,4.9677,0;-5.5505,5.385,0;-4.9073,5.3878,0;-6.2605,3.0283,0;-6.5829,3.5848,0;-4.1865,4.9741,0;-3.8623,4.42,0;-4.8974,2.615,0;-5.5394,2.6151,0;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;3.7237,3.0851,0;

Duplicates CHEMBL5189263_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p0.sdf

Formula	C₃₀H₃₂Cl₂N₄O₂
MW	551.51
InChIKey	IEQJPIBZEGPDFG-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.64
logP	7.9244
PSA	58.87
MR	159.359
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.08771
PM7_Total_Energy_ev	-5985.39187
PM7_Electronic_Energy_ev	-56469.56273
PM7_Dipole_Debye	5.40639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	568.1
PM7_COSMO_Volue_cubic_ang	643.01
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.949094533333333
OPENEYE_Name	(3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-8-methyl-6-[4-(1-piperidylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)CN5CCCCC5
Canonical_SMILES	CCc1nc2n(c1NC(=O)OCc1cc(Cl)cc(c1)Cl)cc(cc2C)c1ccc(cc1)CN1CCCCC1
InChI	1/C30H32Cl2N4O2/c1-3-27-29(34-30(37)38-19-22-14-25(31)16-26(32)15-22)36-18-24(13-20(2)28(36)33-27)23-9-7-21(8-10-23)17-35-11-5-4-6-12-35/h7-10,13-16,18H,3-6,11-12,17,19H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C30H32Cl2N4O2/c1-3-27-29(34-30(37)38-19-22-14-25(31)16-26(32)15-22)36-18-24(13-20(2)28(36)33-27)23-9-7-21(8-10-23)17-35-11-5-4-6-12-35/h7-10,13-16,18H,3-6,11-12,17,19H2,1-2H3,(H,34,37)
AuxInfo	1/1/N:27,26,30,21,22,23,3,4,1,2,24,25,16,5,6,7,28,17,29,19,9,10,8,18,11,12,13,15,14,20,37,38,31,34,33,32,35,36/E:(5,6)(7,8)(9,10)(11,12)(14,15)(25,26)(31,32)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;s21;s21;s22;s23;s19;;s9;s10;s13s27;s13d15;s14s15s17;s24s25s28;s14s20;d20;s20s29;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.5579,5.9552,0;1.8456,7.1181,0;.1948,7.6519,0;-.8675,1.5033,0;-2.6115,2.5034,0;1.5364,6.1617,0;-.1145,6.6955,0;1.1764,7.8681,0;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;-6.0904,4.4985,0;-5.2273,5.0035,0;-6.0904,3.4985,0;-4.3553,4.5035,0;-5.2184,2.9984,0;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;-4.3464,3.4984,0;3.2346,2.9811,0;1.5874,3.5164,0;2.8746,4.6753,0;-1.092,6.4848,0;1.4841,8.8196,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.4041,5.4795,0;2.3349,7.2213,0;-.1414,8.022,0;-.4327,-.2506,0;.868,2.0137,0;-6.5826,4.4107,0;-6.2632,4.9677,0;-5.5505,5.385,0;-4.9073,5.3878,0;-6.2605,3.0283,0;-6.5829,3.5848,0;-4.1865,4.9741,0;-3.8623,4.42,0;-4.8974,2.615,0;-5.5394,2.6151,0;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;3.7237,3.0851,0;
Duplicates	CHEMBL5189263_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p0.sdf