CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192468_p7 (2534854)

Formula C₂₉H₃₃Cl₂N₄O₄

MW 572.51

InChIKey LEGCMMQGPDMMEG-AXKVTMRBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 4.3701

PSA 100.53

MR 156.332

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.42717

PM7_Total_Energy_ev -6459.68412

PM7_Electronic_Energy_ev -60316.19268

PM7_Dipole_Debye 29.49798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev -4.285

PM7_COSMO_Area_square_ang 593.1

PM7_COSMO_Volue_cubic_ang 667.19

PM7_Electron_Affinity_ev 4.285

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 5.974

PM7_Global_Hardness_ev 2.987

PM7_Global_Softness_ev 0.33478406427854035

PM7_Chemical_Potential_ev -7.272

PM7_Electronigativity_ev 7.272

PM7_Back_Donation_Energy_ev -0.74675

PM7_Electrophilicity_ev 8.85202276531637

OPENEYE_Name [4-[3-[(3,5-dichlorophenyl)methoxycarbonylamino]-2-ethyl-8-methyl-imidazo[1,2-a]pyridin-6-yl]phenyl]methyl-bis(2-hydroxyethyl)ammonium

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

Canonical_SMILES OCC[NH+](Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1cc(Cl)cc(c1)Cl)c(n2)CC)CCO

InChI 1/C29H32Cl2N4O4/c1-3-26-28(33-29(38)39-18-21-13-24(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(8-10-36)9-11-37/h4-7,12-15,17,36-37H,3,8-11,16,18H2,1-2H3,(H,33,38)/p+1/fC29H33Cl2N4O4/h33-34H/q+1

InChI_3D 1S/C29H32Cl2N4O4/c1-3-26-28(33-29(38)39-18-21-13-24(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(8-10-36)9-11-37/h4-7,12-15,17,36-37H,3,8-11,16,18H2,1-2H3,(H,33,38)/p+1

AuxInfo 1/1/N:22,21,25,3,4,1,2,26,27,28,29,16,5,6,7,23,17,24,19,9,10,8,18,11,12,13,15,14,20,38,39,30,32,33,31,35,36,34,37/E:(4,5)(6,7)(8,9)(10,11)(13,14)(24,25)(30,31)(36,37)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;s19;;s9;s10;s13s22;;;s26;s27;s13d15;s14s15s17;s14s20;s23s26s27;d20;s28;s29;s20s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s36;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;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-4.8439,2.6309,0;-5.2139,3.9958,0;-5.3414,1.7634,0;-6.0814,4.4933,0;2.6938,-.3126,0;1.736,1.0058,0;3.2346,2.9811,0;-4.3464,3.4984,0;1.5874,3.5164,0;-5.8388,.8959,0;-6.9488,4.9908,0;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;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;-5.2776,2.8796,0;-4.4101,2.3821,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-4.9076,1.5147,0;-5.7751,2.0121,0;-6.3301,4.0596,0;-5.8326,4.9271,0;3.7237,3.0851,0;-5.5876,.4636,0;-7.3811,4.7395,0;-4.0977,3.9321,0;

Duplicates CHEMBL5192468_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192468_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192468_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192468_p7.sdf

Formula	C₂₉H₃₃Cl₂N₄O₄
MW	572.51
InChIKey	LEGCMMQGPDMMEG-AXKVTMRBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	4.3701
PSA	100.53
MR	156.332
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.42717
PM7_Total_Energy_ev	-6459.68412
PM7_Electronic_Energy_ev	-60316.19268
PM7_Dipole_Debye	29.49798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	-4.285
PM7_COSMO_Area_square_ang	593.1
PM7_COSMO_Volue_cubic_ang	667.19
PM7_Electron_Affinity_ev	4.285
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	5.974
PM7_Global_Hardness_ev	2.987
PM7_Global_Softness_ev	0.33478406427854035
PM7_Chemical_Potential_ev	-7.272
PM7_Electronigativity_ev	7.272
PM7_Back_Donation_Energy_ev	-0.74675
PM7_Electrophilicity_ev	8.85202276531637
OPENEYE_Name	[4-[3-[(3,5-dichlorophenyl)methoxycarbonylamino]-2-ethyl-8-methyl-imidazo[1,2-a]pyridin-6-yl]phenyl]methyl-bis(2-hydroxyethyl)ammonium
SMILES	c1cc(ccc1c2cc(c3nc(c(n3c2)NC(=O)OCc4cc(cc(c4)Cl)Cl)CC)C)C[NH+](CCO)CCO
Canonical_SMILES	OCC[NH+](Cc1ccc(cc1)c1cc(C)c2n(c1)c(NC(=O)OCc1cc(Cl)cc(c1)Cl)c(n2)CC)CCO
InChI	1/C29H32Cl2N4O4/c1-3-26-28(33-29(38)39-18-21-13-24(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(8-10-36)9-11-37/h4-7,12-15,17,36-37H,3,8-11,16,18H2,1-2H3,(H,33,38)/p+1/fC29H33Cl2N4O4/h33-34H/q+1
InChI_3D	1S/C29H32Cl2N4O4/c1-3-26-28(33-29(38)39-18-21-13-24(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(8-10-36)9-11-37/h4-7,12-15,17,36-37H,3,8-11,16,18H2,1-2H3,(H,33,38)/p+1
AuxInfo	1/1/N:22,21,25,3,4,1,2,26,27,28,29,16,5,6,7,23,17,24,19,9,10,8,18,11,12,13,15,14,20,38,39,30,32,33,31,35,36,34,37/E:(4,5)(6,7)(8,9)(10,11)(13,14)(24,25)(30,31)(36,37)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;d13;;;;s8s16d17;s15d16;;s19;;s9;s10;s13s22;;;s26;s27;s13d15;s14s15s17;s14s20;s23s26s27;d20;s28;s29;s20s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s35;s36;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;.8674,-1.4979,0;6.0358,.5024,0;-3.4789,3.0009,0;2.2055,5.4185,0;5.0358,.5023,0;-4.8439,2.6309,0;-5.2139,3.9958,0;-5.3414,1.7634,0;-6.0814,4.4933,0;2.6938,-.3126,0;1.736,1.0058,0;3.2346,2.9811,0;-4.3464,3.4984,0;1.5874,3.5164,0;-5.8388,.8959,0;-6.9488,4.9908,0;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;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;-5.2776,2.8796,0;-4.4101,2.3821,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-4.9076,1.5147,0;-5.7751,2.0121,0;-6.3301,4.0596,0;-5.8326,4.9271,0;3.7237,3.0851,0;-5.5876,.4636,0;-7.3811,4.7395,0;-4.0977,3.9321,0;
Duplicates	CHEMBL5192468_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192468_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192468_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192468_p7.sdf