CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189068_s0_p7 (2531101)

Formula C₃₄H₃₆ClN₄O₂

MW 568.14

InChIKey RTIPJBQMXIZTTD-TWHCXASNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 6.42

PSA 78.91

MR 170.877

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.79078

PM7_Total_Energy_ev -6258.66525

PM7_Electronic_Energy_ev -65460.47087

PM7_Dipole_Debye 11.92295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.34

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 559.39

PM7_COSMO_Volue_cubic_ang 693.15

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 11.34

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 7.542024078478002

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)[NH2+]CCCc5ccncc5)Cl)C

Canonical_SMILES Clc1ccc2c(c1)[C@@H]([NH2+]CCCc1ccncc1)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C

InChI 1/C34H35ClN4O2/c1-23-7-3-4-9-28(23)33(40)38-27-12-13-29(24(2)21-27)34(41)39-20-6-10-31(30-22-26(35)11-14-32(30)39)37-17-5-8-25-15-18-36-19-16-25/h3-4,7,9,11-16,18-19,21-22,31,37H,5-6,8,10,17,20H2,1-2H3,(H,38,40)/p+1/fC34H36ClN4O2/h37-38H/q+1

InChI_3D 1S/C34H35ClN4O2/c1-23-7-3-4-9-28(23)33(40)38-27-12-13-29(24(2)21-27)34(41)39-20-6-10-31(30-22-26(35)11-14-32(30)39)37-17-5-8-25-15-18-36-19-16-25/h3-4,7,9,11-16,18-19,21-22,31,37H,5-6,8,10,17,20H2,1-2H3,(H,38,40)/p+1/t31-/m0/s1

AuxInfo 1/1/N:30,31,2,1,33,26,5,32,3,27,8,7,4,6,9,10,34,13,14,28,12,11,18,20,19,23,22,16,15,17,29,21,25,24,41,35,38,37,36,40,39/E:(15,16)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;;;d9;s10;s4;d3;s11;d5s16;s9d10;s12d15;s6d17;s7d12;s8d11;s15;s16;;s26;s26;s17s27;s18;s20;s19;s32;s33;s13d14;s21s24s28;s22s25;s29s34;d24;d25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;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;-2.0539,6.4005,0;-.4893,7.1504,0;3.0895,1.006,0;.4072,-4.4509,0;-2.4884,7.3069,0;-.9239,8.0569,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;-1.0565,6.3268,0;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;;.4384,.9159,0;.436,-.9143,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;-.6243,5.4251,0;-.192,4.5233,0;.2403,3.6216,0;-1.9256,8.1397,0;1.4241,-1.1362,0;-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;-2.3357,5.9874,0;.0091,7.1115,0;3.0902,1.506,0;.5207,-4.9379,0;-2.987,7.3437,0;-.6402,8.4687,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;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;-.1734,5.6412,0;-1.0752,5.209,0;.2589,4.7395,0;-.6429,4.3072,0;.6911,3.8377,0;-.2106,3.4055,0;-1.7654,-4.6965,0;.2217,2.5037,0;1.1234,2.936,0;

Duplicates CHEMBL5189068_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p7.sdf

Formula	C₃₄H₃₆ClN₄O₂
MW	568.14
InChIKey	RTIPJBQMXIZTTD-TWHCXASNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	6.42
PSA	78.91
MR	170.877
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.79078
PM7_Total_Energy_ev	-6258.66525
PM7_Electronic_Energy_ev	-65460.47087
PM7_Dipole_Debye	11.92295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.34
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	559.39
PM7_COSMO_Volue_cubic_ang	693.15
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	11.34
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	7.542024078478002
OPENEYE_Name	[(5~{S})-7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-[3-(4-pyridyl)propyl]ammonium
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)[NH2+]CCCc5ccncc5)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)[C@@H]([NH2+]CCCc1ccncc1)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C
InChI	1/C34H35ClN4O2/c1-23-7-3-4-9-28(23)33(40)38-27-12-13-29(24(2)21-27)34(41)39-20-6-10-31(30-22-26(35)11-14-32(30)39)37-17-5-8-25-15-18-36-19-16-25/h3-4,7,9,11-16,18-19,21-22,31,37H,5-6,8,10,17,20H2,1-2H3,(H,38,40)/p+1/fC34H36ClN4O2/h37-38H/q+1
InChI_3D	1S/C34H35ClN4O2/c1-23-7-3-4-9-28(23)33(40)38-27-12-13-29(24(2)21-27)34(41)39-20-6-10-31(30-22-26(35)11-14-32(30)39)37-17-5-8-25-15-18-36-19-16-25/h3-4,7,9,11-16,18-19,21-22,31,37H,5-6,8,10,17,20H2,1-2H3,(H,38,40)/p+1/t31-/m0/s1
AuxInfo	1/1/N:30,31,2,1,33,26,5,32,3,27,8,7,4,6,9,10,34,13,14,28,12,11,18,20,19,23,22,16,15,17,29,21,25,24,41,35,38,37,36,40,39/E:(15,16)(18,19)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;;;d9;s10;s4;d3;s11;d5s16;s9d10;s12d15;s6d17;s7d12;s8d11;s15;s16;;s26;s26;s17s27;s18;s20;s19;s32;s33;s13d14;s21s24s28;s22s25;s29s34;d24;d25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;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;-2.0539,6.4005,0;-.4893,7.1504,0;3.0895,1.006,0;.4072,-4.4509,0;-2.4884,7.3069,0;-.9239,8.0569,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;-1.0565,6.3268,0;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;;.4384,.9159,0;.436,-.9143,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;-.6243,5.4251,0;-.192,4.5233,0;.2403,3.6216,0;-1.9256,8.1397,0;1.4241,-1.1362,0;-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;-2.3357,5.9874,0;.0091,7.1115,0;3.0902,1.506,0;.5207,-4.9379,0;-2.987,7.3437,0;-.6402,8.4687,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;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;-.1734,5.6412,0;-1.0752,5.209,0;.2589,4.7395,0;-.6429,4.3072,0;.6911,3.8377,0;-.2106,3.4055,0;-1.7654,-4.6965,0;.2217,2.5037,0;1.1234,2.936,0;
Duplicates	CHEMBL5189068_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p7.sdf