CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198296_p0 (2541209)

Formula C₃₀H₃₁Cl₂N₇O

MW 576.53

InChIKey FRHOQVGLESTFNC-IGLPGOJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 7.7071

PSA 122.19

MR 166.901

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.72918

PM7_Total_Energy_ev -6235.23793

PM7_Electronic_Energy_ev -59374.09403

PM7_Dipole_Debye 4.51795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 568.78

PM7_COSMO_Volue_cubic_ang 669.64

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 2.6576576470588233

OPENEYE_Name 4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]amino]methyl]-~{N}-(2-aminophenyl)benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNC3(CCN(CC3)c4cnc(c(n4)N)c5cccc(c5Cl)Cl)C

Canonical_SMILES O=C(c1ccc(cc1)CNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl)Nc1ccccc1N

InChI 1/C30H31Cl2N7O/c1-30(36-17-19-9-11-20(12-10-19)29(40)37-24-8-3-2-7-23(24)33)13-15-39(16-14-30)25-18-35-27(28(34)38-25)21-5-4-6-22(31)26(21)32/h2-12,18,36H,13-17,33H2,1H3,(H2,34,38)(H,37,40)/f/h37H,34H2

InChI_3D 1S/C30H31Cl2N7O/c1-30(36-17-19-9-11-20(12-10-19)29(40)37-24-8-3-2-7-23(24)33)13-15-39(16-14-30)25-18-35-27(28(34)38-25)21-5-4-6-22(31)26(21)32/h2-12,18,36H,13-17,33H2,1H3,(H2,34,38)(H,37,40)

AuxInfo 1/1/N:29,1,2,3,4,11,9,10,7,8,5,6,24,25,26,27,30,12,15,14,13,18,16,17,21,19,20,22,23,28,39,40,34,35,31,37,36,32,33,38/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;;s4;s5d6;s7d8;d9;d10s16;d11;d13s18;s13;d12;s20;s14;;;s24;s25;s24s25;s28;s15;s12d20;s21d22;s21s26s27;s16;s22;s17s23;s28s30;d23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s34;s34;s35;s35;s36;s37;/rC:-11.4662,6.4456,0;-11.1233,5.5062,0;4.3353,-.4984,0;3.4699,.0028,0;-6.5308,5.5965,0;-6.8255,3.8867,0;-5.5402,5.4257,0;-5.8349,3.7159,0;-10.8286,7.216,0;-10.1327,5.3355,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-7.1684,4.8261,0;-5.1872,4.4846,0;-9.838,7.0453,0;-9.485,6.1041,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-8.1539,4.9959,0;-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;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;-9.2004,7.8157,0;3.2529,1.8757,0;-8.4995,5.9343,0;-3.2163,4.1449,0;-8.7937,4.2274,0;3.4745,-3.0024,0;1.7305,-2.0077,0;-11.9589,6.5305,0;-11.4437,5.1224,0;4.7679,-.2477,0;3.4698,.5028,0;-6.7043,6.0654,0;-7.146,3.5029,0;-5.2214,5.8109,0;-5.6635,3.2462,0;-11.0021,7.6849,0;-9.9612,4.8658,0;4.7735,-1.7471,0;-.4327,-.2506,0;-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;-4.1168,4.8075,0;-4.2867,3.822,0;-8.7074,7.7322,0;-9.3746,8.2843,0;3.2543,2.3757,0;3.6852,1.6245,0;-8.1796,6.3185,0;-2.8964,4.5292,0;

Duplicates CHEMBL5198296_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p0.sdf

Formula	C₃₀H₃₁Cl₂N₇O
MW	576.53
InChIKey	FRHOQVGLESTFNC-IGLPGOJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	7.7071
PSA	122.19
MR	166.901
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.72918
PM7_Total_Energy_ev	-6235.23793
PM7_Electronic_Energy_ev	-59374.09403
PM7_Dipole_Debye	4.51795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	568.78
PM7_COSMO_Volue_cubic_ang	669.64
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	2.6576576470588233
OPENEYE_Name	4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]amino]methyl]-~{N}-(2-aminophenyl)benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNC3(CCN(CC3)c4cnc(c(n4)N)c5cccc(c5Cl)Cl)C
Canonical_SMILES	O=C(c1ccc(cc1)CNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl)Nc1ccccc1N
InChI	1/C30H31Cl2N7O/c1-30(36-17-19-9-11-20(12-10-19)29(40)37-24-8-3-2-7-23(24)33)13-15-39(16-14-30)25-18-35-27(28(34)38-25)21-5-4-6-22(31)26(21)32/h2-12,18,36H,13-17,33H2,1H3,(H2,34,38)(H,37,40)/f/h37H,34H2
InChI_3D	1S/C30H31Cl2N7O/c1-30(36-17-19-9-11-20(12-10-19)29(40)37-24-8-3-2-7-23(24)33)13-15-39(16-14-30)25-18-35-27(28(34)38-25)21-5-4-6-22(31)26(21)32/h2-12,18,36H,13-17,33H2,1H3,(H2,34,38)(H,37,40)
AuxInfo	1/1/N:29,1,2,3,4,11,9,10,7,8,5,6,24,25,26,27,30,12,15,14,13,18,16,17,21,19,20,22,23,28,39,40,34,35,31,37,36,32,33,38/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;;s4;s5d6;s7d8;d9;d10s16;d11;d13s18;s13;d12;s20;s14;;;s24;s25;s24s25;s28;s15;s12d20;s21d22;s21s26s27;s16;s22;s17s23;s28s30;d23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s34;s34;s35;s35;s36;s37;/rC:-11.4662,6.4456,0;-11.1233,5.5062,0;4.3353,-.4984,0;3.4699,.0028,0;-6.5308,5.5965,0;-6.8255,3.8867,0;-5.5402,5.4257,0;-5.8349,3.7159,0;-10.8286,7.216,0;-10.1327,5.3355,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-7.1684,4.8261,0;-5.1872,4.4846,0;-9.838,7.0453,0;-9.485,6.1041,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-8.1539,4.9959,0;-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;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;-9.2004,7.8157,0;3.2529,1.8757,0;-8.4995,5.9343,0;-3.2163,4.1449,0;-8.7937,4.2274,0;3.4745,-3.0024,0;1.7305,-2.0077,0;-11.9589,6.5305,0;-11.4437,5.1224,0;4.7679,-.2477,0;3.4698,.5028,0;-6.7043,6.0654,0;-7.146,3.5029,0;-5.2214,5.8109,0;-5.6635,3.2462,0;-11.0021,7.6849,0;-9.9612,4.8658,0;4.7735,-1.7471,0;-.4327,-.2506,0;-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;-4.1168,4.8075,0;-4.2867,3.822,0;-8.7074,7.7322,0;-9.3746,8.2843,0;3.2543,2.3757,0;3.6852,1.6245,0;-8.1796,6.3185,0;-2.8964,4.5292,0;
Duplicates	CHEMBL5198296_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p0.sdf