CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189263_p7 (2531322)

Formula C₃₀H₃₃Cl₂N₄O₂

MW 552.52

InChIKey IEQJPIBZEGPDFG-VTWYSWHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.64

logP 8.1386

PSA 60.07

MR 160.321

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.84275

PM7_Total_Energy_ev -5992.81739

PM7_Electronic_Energy_ev -56932.66111

PM7_Dipole_Debye 31.31574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.251

PM7_LUMO_Energy_ev -3.931

PM7_COSMO_Area_square_ang 569.28

PM7_COSMO_Volue_cubic_ang 646.33

PM7_Electron_Affinity_ev 3.931

PM7_Ionization_Energy_ev 10.251

PM7_Energy_Gap_ev 6.32

PM7_Global_Hardness_ev 3.16

PM7_Global_Softness_ev 0.31645569620253167

PM7_Chemical_Potential_ev -7.091

PM7_Electronigativity_ev 7.091

PM7_Back_Donation_Energy_ev -0.79

PM7_Electrophilicity_ev 7.956057120253164

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

SMILES c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)C[NH+]5CCCCC5

Canonical_SMILES CCc1nc2n(c1NC(=O)OCc1cc(Cl)cc(c1)Cl)cc(cc2C)c1ccc(cc1)C[NH+]1CCCCC1

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)/p+1/fC30H33Cl2N4O2/h34-35H/q+1

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)/p+1

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-5.6864,5.76,0;-4.7009,5.5901,0;-6.3307,4.9952,0;-4.3562,4.6459,0;-5.986,4.0509,0;.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;-4.997,3.8715,0;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;-6.1194,6.01,0;-5.5163,6.2301,0;-4.7023,6.0901,0;-4.2087,5.6779,0;-6.7637,4.7452,0;-6.6517,5.3785,0;-3.9239,4.8971,0;-4.0329,4.2644,0;-5.9875,3.5509,0;-6.4785,3.9646,0;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;-5.1685,3.4018,0;

Duplicates CHEMBL5189263_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p7.sdf

Formula	C₃₀H₃₃Cl₂N₄O₂
MW	552.52
InChIKey	IEQJPIBZEGPDFG-VTWYSWHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.64
logP	8.1386
PSA	60.07
MR	160.321
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.84275
PM7_Total_Energy_ev	-5992.81739
PM7_Electronic_Energy_ev	-56932.66111
PM7_Dipole_Debye	31.31574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.251
PM7_LUMO_Energy_ev	-3.931
PM7_COSMO_Area_square_ang	569.28
PM7_COSMO_Volue_cubic_ang	646.33
PM7_Electron_Affinity_ev	3.931
PM7_Ionization_Energy_ev	10.251
PM7_Energy_Gap_ev	6.32
PM7_Global_Hardness_ev	3.16
PM7_Global_Softness_ev	0.31645569620253167
PM7_Chemical_Potential_ev	-7.091
PM7_Electronigativity_ev	7.091
PM7_Back_Donation_Energy_ev	-0.79
PM7_Electrophilicity_ev	7.956057120253164
OPENEYE_Name	(3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-8-methyl-6-[4-(piperidin-1-ium-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)C[NH+]5CCCCC5
Canonical_SMILES	CCc1nc2n(c1NC(=O)OCc1cc(Cl)cc(c1)Cl)cc(cc2C)c1ccc(cc1)C[NH+]1CCCCC1
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)/p+1/fC30H33Cl2N4O2/h34-35H/q+1
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)/p+1
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-5.6864,5.76,0;-4.7009,5.5901,0;-6.3307,4.9952,0;-4.3562,4.6459,0;-5.986,4.0509,0;.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;-4.997,3.8715,0;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;-6.1194,6.01,0;-5.5163,6.2301,0;-4.7023,6.0901,0;-4.2087,5.6779,0;-6.7637,4.7452,0;-6.6517,5.3785,0;-3.9239,4.8971,0;-4.0329,4.2644,0;-5.9875,3.5509,0;-6.4785,3.9646,0;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;-5.1685,3.4018,0;
Duplicates	CHEMBL5189263_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189263_p7.sdf