CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198296_p7 (2541210)

Formula C₃₀H₃₂Cl₂N₇O

MW 577.54

InChIKey FRHOQVGLESTFNC-IVFLORCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 6.29

PSA 126.77

MR 168.158

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.30885

PM7_Total_Energy_ev -6242.36959

PM7_Electronic_Energy_ev -60311.84161

PM7_Dipole_Debye 19.05262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 569.91

PM7_COSMO_Volue_cubic_ang 673.38

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 6.457

PM7_Global_Hardness_ev 3.2285

PM7_Global_Softness_ev 0.30974136595942386

PM7_Chemical_Potential_ev -7.2615

PM7_Electronigativity_ev 7.2615

PM7_Back_Donation_Energy_ev -0.807125

PM7_Electrophilicity_ev 8.1662354421558

OPENEYE_Name [1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C[NH2+]C3(CCN(CC3)c4cnc(c(n4)N)c5cccc(c5Cl)Cl)C

Canonical_SMILES O=C(c1ccc(cc1)C[NH2+]C1(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)/p+1/fC30H32Cl2N7O/h36-37H,34H2/q+1

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)/p+1

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-6.9741,11.8412,0;-5.9881,11.6742,0;4.3353,-.4984,0;3.4699,.0028,0;-3.6165,7.7411,0;-5.2445,7.1414,0;-3.269,6.7979,0;-4.8971,6.1982,0;-7.6162,11.0745,0;-5.6407,10.731,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-4.6025,7.9081,0;-3.9076,6.0216,0;-7.2687,10.1313,0;-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;-4.9481,8.8465,0;-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;-7.9108,9.3646,0;3.2529,1.8757,0;-5.9336,9.0163,0;-3.2163,4.1449,0;-4.3083,9.615,0;3.4745,-3.0024,0;1.7305,-2.0077,0;-7.1469,12.3104,0;-5.6687,12.0589,0;4.7679,-.2477,0;3.4698,.5028,0;-3.2971,8.1259,0;-5.7371,7.2271,0;-2.776,6.7144,0;-5.2181,5.8149,0;-8.1088,11.1602,0;-5.1477,10.6475,0;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;-3.0928,5.2561,0;-4.0311,4.9104,0;-7.7394,8.895,0;-8.4033,9.451,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2535,8.6321,0;-3.6855,3.9721,0;-2.7471,4.3177,0;

Duplicates CHEMBL5198296_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p7.sdf

Formula	C₃₀H₃₂Cl₂N₇O
MW	577.54
InChIKey	FRHOQVGLESTFNC-IVFLORCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	6.29
PSA	126.77
MR	168.158
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.30885
PM7_Total_Energy_ev	-6242.36959
PM7_Electronic_Energy_ev	-60311.84161
PM7_Dipole_Debye	19.05262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	569.91
PM7_COSMO_Volue_cubic_ang	673.38
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	6.457
PM7_Global_Hardness_ev	3.2285
PM7_Global_Softness_ev	0.30974136595942386
PM7_Chemical_Potential_ev	-7.2615
PM7_Electronigativity_ev	7.2615
PM7_Back_Donation_Energy_ev	-0.807125
PM7_Electrophilicity_ev	8.1662354421558
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)C[NH2+]C3(CCN(CC3)c4cnc(c(n4)N)c5cccc(c5Cl)Cl)C
Canonical_SMILES	O=C(c1ccc(cc1)C[NH2+]C1(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)/p+1/fC30H32Cl2N7O/h36-37H,34H2/q+1
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)/p+1
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-6.9741,11.8412,0;-5.9881,11.6742,0;4.3353,-.4984,0;3.4699,.0028,0;-3.6165,7.7411,0;-5.2445,7.1414,0;-3.269,6.7979,0;-4.8971,6.1982,0;-7.6162,11.0745,0;-5.6407,10.731,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-4.6025,7.9081,0;-3.9076,6.0216,0;-7.2687,10.1313,0;-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;-4.9481,8.8465,0;-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;-7.9108,9.3646,0;3.2529,1.8757,0;-5.9336,9.0163,0;-3.2163,4.1449,0;-4.3083,9.615,0;3.4745,-3.0024,0;1.7305,-2.0077,0;-7.1469,12.3104,0;-5.6687,12.0589,0;4.7679,-.2477,0;3.4698,.5028,0;-3.2971,8.1259,0;-5.7371,7.2271,0;-2.776,6.7144,0;-5.2181,5.8149,0;-8.1088,11.1602,0;-5.1477,10.6475,0;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;-3.0928,5.2561,0;-4.0311,4.9104,0;-7.7394,8.895,0;-8.4033,9.451,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2535,8.6321,0;-3.6855,3.9721,0;-2.7471,4.3177,0;
Duplicates	CHEMBL5198296_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198296_p7.sdf