CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198918_s0_p0 (2541870)

Formula C₃₄H₄₁ClN₄O₂

MW 573.18

InChIKey LGRRCPOBUDWYDA-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.97

logP 7.6232

PSA 64.68

MR 176.069

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.40162

PM7_Total_Energy_ev -6332.1385

PM7_Electronic_Energy_ev -68261.1544

PM7_Dipole_Debye 8.43714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 566.47

PM7_COSMO_Volue_cubic_ang 719.91

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.626298201798202

OPENEYE_Name ~{N}-[4-[(5~{S})-7-chloro-5-[3-(1-piperidyl)propylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methyl-phenyl]-2-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)NCCCN5CCCCC5)Cl)C

Canonical_SMILES Clc1ccc2c(c1)[C@H](CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C)NCCCN1CCCCC1

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)/f/h37H

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)/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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.0672,7.6798,0;3.0703,7.7592,0;4.5021,6.7793,0;;.4384,.9159,0;.436,-.9143,0;2.5026,6.9297,0;3.9344,5.9498,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;1.8021,4.3703,0;2.3669,5.1955,0;1.2373,3.5451,0;1.4241,-1.1362,0;2.9317,6.0208,0;-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;4.5486,7.8148,0;4.0188,8.1775,0;3.1955,8.2433,0;2.6151,7.9661,0;4.8597,6.4299,0;4.908,7.0712,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;2.146,7.2802,0;2.095,6.6402,0;3.812,5.465,0;4.3901,5.7442,0;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;1.3895,4.6527,0;2.2147,4.0879,0;2.7795,4.9131,0;1.9543,5.4779,0;.8247,3.8275,0;1.6499,3.2627,0;-1.7654,-4.6965,0;.174,2.7581,0;

Duplicates CHEMBL5198918_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p0.sdf

Formula	C₃₄H₄₁ClN₄O₂
MW	573.18
InChIKey	LGRRCPOBUDWYDA-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.97
logP	7.6232
PSA	64.68
MR	176.069
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.40162
PM7_Total_Energy_ev	-6332.1385
PM7_Electronic_Energy_ev	-68261.1544
PM7_Dipole_Debye	8.43714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	566.47
PM7_COSMO_Volue_cubic_ang	719.91
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.626298201798202
OPENEYE_Name	~{N}-[4-[(5~{S})-7-chloro-5-[3-(1-piperidyl)propylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methyl-phenyl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)NCCCN5CCCCC5)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)[C@H](CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C)NCCCN1CCCCC1
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)/f/h37H
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)/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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.0672,7.6798,0;3.0703,7.7592,0;4.5021,6.7793,0;;.4384,.9159,0;.436,-.9143,0;2.5026,6.9297,0;3.9344,5.9498,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;1.8021,4.3703,0;2.3669,5.1955,0;1.2373,3.5451,0;1.4241,-1.1362,0;2.9317,6.0208,0;-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;4.5486,7.8148,0;4.0188,8.1775,0;3.1955,8.2433,0;2.6151,7.9661,0;4.8597,6.4299,0;4.908,7.0712,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;2.146,7.2802,0;2.095,6.6402,0;3.812,5.465,0;4.3901,5.7442,0;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;1.3895,4.6527,0;2.2147,4.0879,0;2.7795,4.9131,0;1.9543,5.4779,0;.8247,3.8275,0;1.6499,3.2627,0;-1.7654,-4.6965,0;.174,2.7581,0;
Duplicates	CHEMBL5198918_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198918_s0_p0.sdf