CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198918_s0_p7 (2541871)

Formula C₃₄H₄₃ClN₄O₂

MW 575.19

InChIKey LGRRCPOBUDWYDA-RTRJJHKENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.97

logP 6.4203

PSA 70.46

MR 178.29

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.9018

PM7_Total_Energy_ev -6344.44716

PM7_Electronic_Energy_ev -65614.72297

PM7_Dipole_Debye 45.47444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.233

PM7_LUMO_Energy_ev -6.442

PM7_COSMO_Area_square_ang 595.41

PM7_COSMO_Volue_cubic_ang 718.43

PM7_Electron_Affinity_ev 6.442

PM7_Ionization_Energy_ev 12.233

PM7_Energy_Gap_ev 5.791

PM7_Global_Hardness_ev 2.8955

PM7_Global_Softness_ev 0.34536349507857017

PM7_Chemical_Potential_ev -9.3375

PM7_Electronigativity_ev 9.3375

PM7_Back_Donation_Energy_ev -0.723875

PM7_Electrophilicity_ev 15.055932697288897

OPENEYE_Name [(5~{S})-7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-(3-piperidin-1-ium-1-ylpropyl)ammonium

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)[NH2+]CCC[NH+]5CCCCC5)Cl)C

Canonical_SMILES Clc1ccc2c(c1)[C@H](CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C)[NH2+]CCC[NH+]1CCCCC1

InChI 1/C34H41ClN4O2/c1-24-10-4-5-11-28(24)33(40)37-27-14-15-29(25(2)22-27)34(41)39-21-8-12-31(30-23-26(35)13-16-32(30)39)36-17-9-20-38-18-6-3-7-19-38/h4-5,10-11,13-16,22-23,31,36H,3,6-9,12,17-21H2,1-2H3,(H,37,40)/p+2/fC34H43ClN4O2/h36-38H/q+2

InChI_3D 1S/C34H41ClN4O2/c1-24-10-4-5-11-28(24)33(40)37-27-14-15-29(25(2)22-27)34(41)39-21-8-12-31(30-23-26(35)13-16-32(30)39)36-17-9-20-38-18-6-3-7-19-38/h4-5,10-11,13-16,22-23,31,36H,3,6-9,12,17-21H2,1-2H3,(H,37,40)/p+2/t31-/m0/s1

AuxInfo 1/1/N:30,31,21,2,1,22,23,24,32,5,3,25,8,7,4,6,34,27,28,33,26,10,9,14,15,18,17,12,11,13,29,16,20,19,41,38,37,36,35,40,39/E:(6,7)(18,19)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;s4;d3;s9;d5s12;s10d11;s6d13;s7d10;s8d9;s11;s12;;s21;s21;;s24;s24;s22;s23;s13s25;s14;s15;;s32;s32;s16s19s26;s27s28s33;s17s20;s29s34;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s36;s38;/rC:-3.4875,-6.8827,0;-3.2692,-7.8586,0;-2.7555,-6.2014,0;-.039,-2.4961,0;-2.309,-8.1562,0;3.0837,-1.0052,0;-.7748,-3.1809,0;3.9567,-.5076,0;3.0895,1.006,0;.4072,-4.4509,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;1.143,-3.7661,0;2.2192,-.5026,0;-.5554,-4.1618,0;3.9596,.4979,0;1.6481,-2.1108,0;-1.0634,-5.8177,0;-.8774,8.9495,0;-.1621,8.2506,0;-1.8418,8.6851,0;;.4384,.9159,0;.436,-.9143,0;-.4138,7.2774,0;-2.0935,7.7119,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;-.192,4.5233,0;-.6243,5.4251,0;.2403,3.6216,0;1.4241,-1.1362,0;-1.3807,7.0031,0;-1.2874,-4.8431,0;.6725,2.7199,0;2.6042,-2.404,0;-.1073,-6.111,0;4.8276,.9945,0;-3.9651,-6.7347,0;-3.6367,-8.1977,0;-2.8668,-5.714,0;-.1504,-2.0086,0;-2.1999,-8.6442,0;3.0816,-1.5052,0;-1.2524,-3.0329,0;4.3887,-.7594,0;3.0902,1.506,0;.5207,-4.9379,0;-1.0922,9.401,0;-.4706,9.2402,0;.1204,8.6632,0;.2931,8.0437,0;-2.3402,8.7248,0;-1.8887,9.1829,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;.0848,7.2392,0;-.3639,6.7799,0;-2.3783,7.3009,0;-2.5481,7.9201,0;1.821,1.4522,0;-.7601,-8.2516,0;-.4641,-7.2965,0;-.1345,-7.9221,0;1.9536,-4.5362,0;2.2454,-3.5797,0;2.5777,-4.2039,0;.2589,4.7395,0;-.6429,4.3072,0;-1.0752,5.209,0;-.1734,5.6412,0;.6911,3.8377,0;-.2106,3.4055,0;-1.7654,-4.6965,0;.2217,2.5037,0;-1.7884,6.7136,0;1.1234,2.936,0;

Duplicates CHEMBL5198918_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p7.sdf

Formula	C₃₄H₄₃ClN₄O₂
MW	575.19
InChIKey	LGRRCPOBUDWYDA-RTRJJHKENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.97
logP	6.4203
PSA	70.46
MR	178.29
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.9018
PM7_Total_Energy_ev	-6344.44716
PM7_Electronic_Energy_ev	-65614.72297
PM7_Dipole_Debye	45.47444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.233
PM7_LUMO_Energy_ev	-6.442
PM7_COSMO_Area_square_ang	595.41
PM7_COSMO_Volue_cubic_ang	718.43
PM7_Electron_Affinity_ev	6.442
PM7_Ionization_Energy_ev	12.233
PM7_Energy_Gap_ev	5.791
PM7_Global_Hardness_ev	2.8955
PM7_Global_Softness_ev	0.34536349507857017
PM7_Chemical_Potential_ev	-9.3375
PM7_Electronigativity_ev	9.3375
PM7_Back_Donation_Energy_ev	-0.723875
PM7_Electrophilicity_ev	15.055932697288897
OPENEYE_Name	[(5~{S})-7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-(3-piperidin-1-ium-1-ylpropyl)ammonium
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)[NH2+]CCC[NH+]5CCCCC5)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)[C@H](CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C)[NH2+]CCC[NH+]1CCCCC1
InChI	1/C34H41ClN4O2/c1-24-10-4-5-11-28(24)33(40)37-27-14-15-29(25(2)22-27)34(41)39-21-8-12-31(30-23-26(35)13-16-32(30)39)36-17-9-20-38-18-6-3-7-19-38/h4-5,10-11,13-16,22-23,31,36H,3,6-9,12,17-21H2,1-2H3,(H,37,40)/p+2/fC34H43ClN4O2/h36-38H/q+2
InChI_3D	1S/C34H41ClN4O2/c1-24-10-4-5-11-28(24)33(40)37-27-14-15-29(25(2)22-27)34(41)39-21-8-12-31(30-23-26(35)13-16-32(30)39)36-17-9-20-38-18-6-3-7-19-38/h4-5,10-11,13-16,22-23,31,36H,3,6-9,12,17-21H2,1-2H3,(H,37,40)/p+2/t31-/m0/s1
AuxInfo	1/1/N:30,31,21,2,1,22,23,24,32,5,3,25,8,7,4,6,34,27,28,33,26,10,9,14,15,18,17,12,11,13,29,16,20,19,41,38,37,36,35,40,39/E:(6,7)(18,19)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;s4;d3;s9;d5s12;s10d11;s6d13;s7d10;s8d9;s11;s12;;s21;s21;;s24;s24;s22;s23;s13s25;s14;s15;;s32;s32;s16s19s26;s27s28s33;s17s20;s29s34;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s36;s38;/rC:-3.4875,-6.8827,0;-3.2692,-7.8586,0;-2.7555,-6.2014,0;-.039,-2.4961,0;-2.309,-8.1562,0;3.0837,-1.0052,0;-.7748,-3.1809,0;3.9567,-.5076,0;3.0895,1.006,0;.4072,-4.4509,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;1.143,-3.7661,0;2.2192,-.5026,0;-.5554,-4.1618,0;3.9596,.4979,0;1.6481,-2.1108,0;-1.0634,-5.8177,0;-.8774,8.9495,0;-.1621,8.2506,0;-1.8418,8.6851,0;;.4384,.9159,0;.436,-.9143,0;-.4138,7.2774,0;-2.0935,7.7119,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;-.192,4.5233,0;-.6243,5.4251,0;.2403,3.6216,0;1.4241,-1.1362,0;-1.3807,7.0031,0;-1.2874,-4.8431,0;.6725,2.7199,0;2.6042,-2.404,0;-.1073,-6.111,0;4.8276,.9945,0;-3.9651,-6.7347,0;-3.6367,-8.1977,0;-2.8668,-5.714,0;-.1504,-2.0086,0;-2.1999,-8.6442,0;3.0816,-1.5052,0;-1.2524,-3.0329,0;4.3887,-.7594,0;3.0902,1.506,0;.5207,-4.9379,0;-1.0922,9.401,0;-.4706,9.2402,0;.1204,8.6632,0;.2931,8.0437,0;-2.3402,8.7248,0;-1.8887,9.1829,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;.0848,7.2392,0;-.3639,6.7799,0;-2.3783,7.3009,0;-2.5481,7.9201,0;1.821,1.4522,0;-.7601,-8.2516,0;-.4641,-7.2965,0;-.1345,-7.9221,0;1.9536,-4.5362,0;2.2454,-3.5797,0;2.5777,-4.2039,0;.2589,4.7395,0;-.6429,4.3072,0;-1.0752,5.209,0;-.1734,5.6412,0;.6911,3.8377,0;-.2106,3.4055,0;-1.7654,-4.6965,0;.2217,2.5037,0;-1.7884,6.7136,0;1.1234,2.936,0;
Duplicates	CHEMBL5198918_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p7.sdf