CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189911_p0_t1 (2532055)

Formula C₃₄H₃₆Cl₂N₇O₃

MW 661.61

InChIKey KEAOYHKNJVNTFJ-MNLYAIQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.24

logP 6.3478

PSA 147.25

MR 186.541

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.23514

PM7_Total_Energy_ev -7376.07434

PM7_Electronic_Energy_ev -70034.10563

PM7_Dipole_Debye 10.74811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.891

PM7_LUMO_Energy_ev -4.143

PM7_COSMO_Area_square_ang 660.8

PM7_COSMO_Volue_cubic_ang 777.74

PM7_Electron_Affinity_ev 4.143

PM7_Ionization_Energy_ev 10.891

PM7_Energy_Gap_ev 6.748

PM7_Global_Hardness_ev 3.374

PM7_Global_Softness_ev 0.2963841138114997

PM7_Chemical_Potential_ev -7.517

PM7_Electronigativity_ev 7.517

PM7_Back_Donation_Energy_ev -0.8435

PM7_Electrophilicity_ev 8.373635002963841

OPENEYE_Name [1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[[4-[[4-(3-nitroso-3-oxo-propyl)phenyl]methylcarbamoyl]phenyl]methyl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]Cc4ccc(cc4)C(=O)NCc5ccc(cc5)CCC(=O)N=O)N

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)CNC(=O)c1ccc(cc1)C[NH2+]C1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-10,12-13,21,40H,11,14-20H2,1H3,(H2,37,41)(H,39,45)/p+1/fC34H36Cl2N7O3/h39-40H,37H2/q+1

InChI_3D 1S/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-10,12-13,21,40H,11,14-20H2,1H3,(H2,37,41)(H,39,45)/p+1

AuxInfo 1/1/N:30,1,2,11,7,8,9,10,5,6,31,3,4,34,25,26,27,28,32,33,12,15,16,17,14,13,18,21,24,19,20,22,23,29,45,46,39,35,40,41,36,37,38,43,42,44/E:(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s2;s3d4;s7d8;s9d10;s5d6;d11;d13s18;s13;d12;s20;s14;;;;s25;s26;s25s26;s29;s15;s16;s17;s24s31;s12d20;s21d22;s24;s21s27s28;s22;s23s32;s29s33;d23;d24;d37;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s39;s40;s41;s41;/rC: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;-6.3337,12.6126,0;-7.9618,12.0129,0;-5.9863,11.6693,0;-7.6144,11.0696,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-4.6025,7.9081,0;-7.3197,12.7796,0;-6.6249,10.8931,0;-3.9076,6.0216,0;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;-8.3567,15.5947,0;-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;-7.6654,13.7179,0;-6.2792,9.9547,0;-3.5619,5.0833,0;-8.011,14.6563,0;.8674,-.4976,0;.8674,1.5126,0;-9.3421,15.7645,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.9336,9.0163,0;-3.2163,4.1449,0;-4.3083,9.615,0;-7.7168,16.3632,0;-9.6878,16.7029,0;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;-2.776,6.7144,0;-5.2181,5.8149,0;-6.0144,12.9973,0;-8.4544,12.0985,0;-5.4933,11.5859,0;-7.9354,10.6863,0;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;-8.1346,13.5451,0;-7.1962,13.8908,0;-5.81,10.1275,0;-6.7484,9.7819,0;-3.0928,5.2561,0;-4.0311,4.9104,0;-7.5418,14.8291,0;-8.4802,14.4835,0;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 CHEMBL5189911_p0_t1;CHEMBL5189911_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t1.sdf

Formula	C₃₄H₃₆Cl₂N₇O₃
MW	661.61
InChIKey	KEAOYHKNJVNTFJ-MNLYAIQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.24
logP	6.3478
PSA	147.25
MR	186.541
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.23514
PM7_Total_Energy_ev	-7376.07434
PM7_Electronic_Energy_ev	-70034.10563
PM7_Dipole_Debye	10.74811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.891
PM7_LUMO_Energy_ev	-4.143
PM7_COSMO_Area_square_ang	660.8
PM7_COSMO_Volue_cubic_ang	777.74
PM7_Electron_Affinity_ev	4.143
PM7_Ionization_Energy_ev	10.891
PM7_Energy_Gap_ev	6.748
PM7_Global_Hardness_ev	3.374
PM7_Global_Softness_ev	0.2963841138114997
PM7_Chemical_Potential_ev	-7.517
PM7_Electronigativity_ev	7.517
PM7_Back_Donation_Energy_ev	-0.8435
PM7_Electrophilicity_ev	8.373635002963841
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[[4-[[4-(3-nitroso-3-oxo-propyl)phenyl]methylcarbamoyl]phenyl]methyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]Cc4ccc(cc4)C(=O)NCc5ccc(cc5)CCC(=O)N=O)N
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)CNC(=O)c1ccc(cc1)C[NH2+]C1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-10,12-13,21,40H,11,14-20H2,1H3,(H2,37,41)(H,39,45)/p+1/fC34H36Cl2N7O3/h39-40H,37H2/q+1
InChI_3D	1S/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-10,12-13,21,40H,11,14-20H2,1H3,(H2,37,41)(H,39,45)/p+1
AuxInfo	1/1/N:30,1,2,11,7,8,9,10,5,6,31,3,4,34,25,26,27,28,32,33,12,15,16,17,14,13,18,21,24,19,20,22,23,29,45,46,39,35,40,41,36,37,38,43,42,44/E:(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s2;s3d4;s7d8;s9d10;s5d6;d11;d13s18;s13;d12;s20;s14;;;;s25;s26;s25s26;s29;s15;s16;s17;s24s31;s12d20;s21d22;s24;s21s27s28;s22;s23s32;s29s33;d23;d24;d37;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s39;s40;s41;s41;/rC: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;-6.3337,12.6126,0;-7.9618,12.0129,0;-5.9863,11.6693,0;-7.6144,11.0696,0;4.3397,-1.4984,0;;2.6001,-.5012,0;-4.6025,7.9081,0;-7.3197,12.7796,0;-6.6249,10.8931,0;-3.9076,6.0216,0;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;-8.3567,15.5947,0;-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;-7.6654,13.7179,0;-6.2792,9.9547,0;-3.5619,5.0833,0;-8.011,14.6563,0;.8674,-.4976,0;.8674,1.5126,0;-9.3421,15.7645,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.9336,9.0163,0;-3.2163,4.1449,0;-4.3083,9.615,0;-7.7168,16.3632,0;-9.6878,16.7029,0;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;-2.776,6.7144,0;-5.2181,5.8149,0;-6.0144,12.9973,0;-8.4544,12.0985,0;-5.4933,11.5859,0;-7.9354,10.6863,0;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;-8.1346,13.5451,0;-7.1962,13.8908,0;-5.81,10.1275,0;-6.7484,9.7819,0;-3.0928,5.2561,0;-4.0311,4.9104,0;-7.5418,14.8291,0;-8.4802,14.4835,0;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	CHEMBL5189911_p0_t1;CHEMBL5189911_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189911_p0_t1.sdf