CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186922_p7_t0 (2528804)

Formula C₃₃H₃₄Cl₂N₇O₃

MW 647.58

InChIKey LQDXCHQGEHUKDL-HDDHXLRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.96

logP 6.0361

PSA 150.08

MR 182.383

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.46023

PM7_Total_Energy_ev -7226.80988

PM7_Electronic_Energy_ev -69413.76989

PM7_Dipole_Debye 24.40333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.489

PM7_LUMO_Energy_ev -4.199

PM7_COSMO_Area_square_ang 640.64

PM7_COSMO_Volue_cubic_ang 746.07

PM7_Electron_Affinity_ev 4.199

PM7_Ionization_Energy_ev 10.489

PM7_Energy_Gap_ev 6.29

PM7_Global_Hardness_ev 3.145

PM7_Global_Softness_ev 0.3179650238473768

PM7_Chemical_Potential_ev -7.344

PM7_Electronigativity_ev 7.344

PM7_Back_Donation_Energy_ev -0.78625

PM7_Electrophilicity_ev 8.574616216216215

OPENEYE_Name [1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[[4-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]carbamoyl]phenyl]methyl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]Cc4ccc(cc4)C(=O)Nc5ccc(cc5)C=CC(=O)NO)N

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)NC(=O)c1ccc(cc1)C[NH2+]C1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/p+1/fC33H34Cl2N7O3/h38-39,41H,36H2/q+1

InChI_3D 1S/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/p+1/b14-9+

AuxInfo 1/1/N:32,1,2,11,7,8,5,6,23,3,4,9,10,24,27,28,29,30,33,12,14,16,15,17,13,18,21,26,19,20,22,25,31,44,45,37,34,40,38,35,39,36,42,41,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2;s5d6;s3d4;s7d8;s9d10;d11;d13s18;s13;d12;s20;s14;w23;s15;s24;;;s27;s28;s27s28;s31;s16;s12d20;s21d22;s21s29s30;s22;s17s25;s26;s31s33;d25;d26;s39;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s37;s37;s38;s39;s40;s43;s40;/rC:4.3353,-.4984,0;3.4699,.0028,0;-3.6165,7.7411,0;-5.2445,7.1414,0;-5.9881,11.6742,0;-7.6162,11.0745,0;-3.269,6.7979,0;-4.8971,6.1982,0;-5.6407,10.731,0;-7.2687,10.1313,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-6.9741,11.8412,0;-4.6025,7.9081,0;-3.9076,6.0216,0;-6.2792,9.9547,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.3197,12.7796,0;-8.3052,12.9494,0;-4.9481,8.8465,0;-8.6508,13.8878,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.9336,9.0163,0;-9.6363,14.0576,0;-3.2163,4.1449,0;-4.3083,9.615,0;-8.011,14.6563,0;-9.982,14.996,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-3.2971,8.1259,0;-5.7371,7.2271,0;-5.6687,12.0589,0;-8.1088,11.1602,0;-2.776,6.7144,0;-5.2181,5.8149,0;-5.1477,10.6475,0;-7.5898,9.748,0;4.7735,-1.7471,0;-.4327,-.2506,0;-6.9998,13.1638,0;-8.6251,12.5652,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2535,8.6321,0;-9.9562,13.6734,0;-3.6855,3.9721,0;-10.4747,15.0809,0;-2.7471,4.3177,0;

Duplicates CHEMBL5186922_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p7_t0.sdf

Formula	C₃₃H₃₄Cl₂N₇O₃
MW	647.58
InChIKey	LQDXCHQGEHUKDL-HDDHXLRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.96
logP	6.0361
PSA	150.08
MR	182.383
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.46023
PM7_Total_Energy_ev	-7226.80988
PM7_Electronic_Energy_ev	-69413.76989
PM7_Dipole_Debye	24.40333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.489
PM7_LUMO_Energy_ev	-4.199
PM7_COSMO_Area_square_ang	640.64
PM7_COSMO_Volue_cubic_ang	746.07
PM7_Electron_Affinity_ev	4.199
PM7_Ionization_Energy_ev	10.489
PM7_Energy_Gap_ev	6.29
PM7_Global_Hardness_ev	3.145
PM7_Global_Softness_ev	0.3179650238473768
PM7_Chemical_Potential_ev	-7.344
PM7_Electronigativity_ev	7.344
PM7_Back_Donation_Energy_ev	-0.78625
PM7_Electrophilicity_ev	8.574616216216215
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[[4-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]carbamoyl]phenyl]methyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]Cc4ccc(cc4)C(=O)Nc5ccc(cc5)C=CC(=O)NO)N
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)NC(=O)c1ccc(cc1)C[NH2+]C1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/p+1/fC33H34Cl2N7O3/h38-39,41H,36H2/q+1
InChI_3D	1S/C33H33Cl2N7O3/c1-33(15-17-42(18-16-33)27-20-37-30(31(36)40-27)25-3-2-4-26(34)29(25)35)38-19-22-5-10-23(11-6-22)32(44)39-24-12-7-21(8-13-24)9-14-28(43)41-45/h2-14,20,38,45H,15-19H2,1H3,(H2,36,40)(H,39,44)(H,41,43)/p+1/b14-9+
AuxInfo	1/1/N:32,1,2,11,7,8,5,6,23,3,4,9,10,24,27,28,29,30,33,12,14,16,15,17,13,18,21,26,19,20,22,25,31,44,45,37,34,40,38,35,39,36,42,41,43/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2;s5d6;s3d4;s7d8;s9d10;d11;d13s18;s13;d12;s20;s14;w23;s15;s24;;;s27;s28;s27s28;s31;s16;s12d20;s21d22;s21s29s30;s22;s17s25;s26;s31s33;d25;d26;s39;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s37;s37;s38;s39;s40;s43;s40;/rC:4.3353,-.4984,0;3.4699,.0028,0;-3.6165,7.7411,0;-5.2445,7.1414,0;-5.9881,11.6742,0;-7.6162,11.0745,0;-3.269,6.7979,0;-4.8971,6.1982,0;-5.6407,10.731,0;-7.2687,10.1313,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-6.9741,11.8412,0;-4.6025,7.9081,0;-3.9076,6.0216,0;-6.2792,9.9547,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.3197,12.7796,0;-8.3052,12.9494,0;-4.9481,8.8465,0;-8.6508,13.8878,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.9336,9.0163,0;-9.6363,14.0576,0;-3.2163,4.1449,0;-4.3083,9.615,0;-8.011,14.6563,0;-9.982,14.996,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;-3.2971,8.1259,0;-5.7371,7.2271,0;-5.6687,12.0589,0;-8.1088,11.1602,0;-2.776,6.7144,0;-5.2181,5.8149,0;-5.1477,10.6475,0;-7.5898,9.748,0;4.7735,-1.7471,0;-.4327,-.2506,0;-6.9998,13.1638,0;-8.6251,12.5652,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2535,8.6321,0;-9.9562,13.6734,0;-3.6855,3.9721,0;-10.4747,15.0809,0;-2.7471,4.3177,0;
Duplicates	CHEMBL5186922_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186922_p7_t0.sdf