CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190828_p7 (2533089)

Formula C₂₉H₃₁Cl₂N₄O₂S

MW 570.56

InChIKey DERVFFNNOXOGKL-SPSBPMLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

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 6.63

logP 7.7015

PSA 85.37

MR 163.105

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.52823

PM7_Total_Energy_ev -6019.29054

PM7_Electronic_Energy_ev -56790.58547

PM7_Dipole_Debye 28.97068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -4.143

PM7_COSMO_Area_square_ang 573.6

PM7_COSMO_Volue_cubic_ang 653.95

PM7_Electron_Affinity_ev 4.143

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 6.131

PM7_Global_Hardness_ev 3.0655

PM7_Global_Softness_ev 0.326211058554885

PM7_Chemical_Potential_ev -7.2085

PM7_Electronigativity_ev 7.2085

PM7_Back_Donation_Energy_ev -0.766375

PM7_Electrophilicity_ev 8.47536653890067

OPENEYE_Name (3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-8-methyl-6-[4-(thiomorpholin-4-ium-4-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+]5CCSCC5

Canonical_SMILES CCc1nc2n(c1NC(=O)OCc1cc(Cl)cc(c1)Cl)cc(cc2C)c1ccc(cc1)C[NH+]1CCSCC1

InChI 1/C29H30Cl2N4O2S/c1-3-26-28(33-29(36)37-18-21-13-24(30)15-25(31)14-21)35-17-23(12-19(2)27(35)32-26)22-6-4-20(5-7-22)16-34-8-10-38-11-9-34/h4-7,12-15,17H,3,8-11,16,18H2,1-2H3,(H,33,36)/p+1/fC29H31Cl2N4O2S/h33-34H/q+1

InChI_3D 1S/C29H30Cl2N4O2S/c1-3-26-28(33-29(36)37-18-21-13-24(30)15-25(31)14-21)35-17-23(12-19(2)27(35)32-26)22-6-4-20(5-7-22)16-34-8-10-38-11-9-34/h4-7,12-15,17H,3,8-11,16,18H2,1-2H3,(H,33,36)/p+1

AuxInfo 1/1/N:26,25,29,3,4,1,2,21,22,23,24,16,5,6,7,27,17,28,19,9,10,8,18,11,12,13,15,14,20,37,38,30,33,32,31,34,35,36/E:(4,5)(6,7)(8,9)(10,11)(13,14)(24,25)(30,31)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;;s21;s22;s19;;s9;s10;s13s26;s13d15;s14s15s17;s21s22s27;s14s20;d20;s20s28;s23s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s32;/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;-5.983,4.0384,0;-4.355,4.6382,0;-6.3305,4.9817,0;-4.7024,5.5814,0;.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;-5.6919,5.7579,0;-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;-5.9801,3.5384,0;-6.475,3.9492,0;-3.9227,4.8894,0;-4.0328,4.2558,0;-6.762,4.7292,0;-6.6548,5.3622,0;-4.7024,6.0814,0;-4.2102,5.6692,0;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;-5.1657,3.4008,0;

Duplicates CHEMBL5190828_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190828_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190828_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190828_p7.sdf

Formula	C₂₉H₃₁Cl₂N₄O₂S
MW	570.56
InChIKey	DERVFFNNOXOGKL-SPSBPMLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
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	6.63
logP	7.7015
PSA	85.37
MR	163.105
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.52823
PM7_Total_Energy_ev	-6019.29054
PM7_Electronic_Energy_ev	-56790.58547
PM7_Dipole_Debye	28.97068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-4.143
PM7_COSMO_Area_square_ang	573.6
PM7_COSMO_Volue_cubic_ang	653.95
PM7_Electron_Affinity_ev	4.143
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	6.131
PM7_Global_Hardness_ev	3.0655
PM7_Global_Softness_ev	0.326211058554885
PM7_Chemical_Potential_ev	-7.2085
PM7_Electronigativity_ev	7.2085
PM7_Back_Donation_Energy_ev	-0.766375
PM7_Electrophilicity_ev	8.47536653890067
OPENEYE_Name	(3,5-dichlorophenyl)methyl ~{N}-[2-ethyl-8-methyl-6-[4-(thiomorpholin-4-ium-4-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+]5CCSCC5
Canonical_SMILES	CCc1nc2n(c1NC(=O)OCc1cc(Cl)cc(c1)Cl)cc(cc2C)c1ccc(cc1)C[NH+]1CCSCC1
InChI	1/C29H30Cl2N4O2S/c1-3-26-28(33-29(36)37-18-21-13-24(30)15-25(31)14-21)35-17-23(12-19(2)27(35)32-26)22-6-4-20(5-7-22)16-34-8-10-38-11-9-34/h4-7,12-15,17H,3,8-11,16,18H2,1-2H3,(H,33,36)/p+1/fC29H31Cl2N4O2S/h33-34H/q+1
InChI_3D	1S/C29H30Cl2N4O2S/c1-3-26-28(33-29(36)37-18-21-13-24(30)15-25(31)14-21)35-17-23(12-19(2)27(35)32-26)22-6-4-20(5-7-22)16-34-8-10-38-11-9-34/h4-7,12-15,17H,3,8-11,16,18H2,1-2H3,(H,33,36)/p+1
AuxInfo	1/1/N:26,25,29,3,4,1,2,21,22,23,24,16,5,6,7,27,17,28,19,9,10,8,18,11,12,13,15,14,20,37,38,30,33,32,31,34,35,36/E:(4,5)(6,7)(8,9)(10,11)(13,14)(24,25)(30,31)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;;;s21;s22;s19;;s9;s10;s13s26;s13d15;s14s15s17;s21s22s27;s14s20;d20;s20s28;s23s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s32;/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;-5.983,4.0384,0;-4.355,4.6382,0;-6.3305,4.9817,0;-4.7024,5.5814,0;.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;-5.6919,5.7579,0;-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;-5.9801,3.5384,0;-6.475,3.9492,0;-3.9227,4.8894,0;-4.0328,4.2558,0;-6.762,4.7292,0;-6.6548,5.3622,0;-4.7024,6.0814,0;-4.2102,5.6692,0;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;-5.1657,3.4008,0;
Duplicates	CHEMBL5190828_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190828_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190828_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190828_p7.sdf