CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189068_s0_p0 (2531100)

Formula C₃₄H₃₅ClN₄O₂

MW 567.13

InChIKey RTIPJBQMXIZTTD-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 7.8371

PSA 74.33

MR 169.619

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.8147

PM7_Total_Energy_ev -6250.91691

PM7_Electronic_Energy_ev -65508.73031

PM7_Dipole_Debye 7.45872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 553.64

PM7_COSMO_Volue_cubic_ang 697.83

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.6899423308089916

OPENEYE_Name ~{N}-[4-[(5~{S})-7-chloro-5-[3-(4-pyridyl)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)NCCCc5ccncc5)Cl)C

Canonical_SMILES Clc1ccc2c(c1)[C@@H](NCCCc1ccncc1)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)/f/h38H

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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9286,5.9414,0;2.4968,6.9213,0;3.0895,1.006,0;.4072,-4.4509,0;4.4963,6.7709,0;3.0646,7.7508,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;2.9317,6.0208,0;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;2.3669,5.1955,0;1.8021,4.3703,0;1.2373,3.5451,0;4.0672,7.6798,0;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;4.1441,5.4902,0;1.9982,6.9588,0;3.0902,1.506,0;.5207,-4.9379,0;4.9948,6.7311,0;2.8471,8.201,0;-.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;1.9543,5.4779,0;2.7795,4.9131,0;1.3895,4.6527,0;2.2147,4.0879,0;.8247,3.8275,0;1.6499,3.2627,0;-1.7654,-4.6965,0;.174,2.7581,0;

Duplicates CHEMBL5189068_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p0.sdf

Formula	C₃₄H₃₅ClN₄O₂
MW	567.13
InChIKey	RTIPJBQMXIZTTD-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	7.8371
PSA	74.33
MR	169.619
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.8147
PM7_Total_Energy_ev	-6250.91691
PM7_Electronic_Energy_ev	-65508.73031
PM7_Dipole_Debye	7.45872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	553.64
PM7_COSMO_Volue_cubic_ang	697.83
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.6899423308089916
OPENEYE_Name	~{N}-[4-[(5~{S})-7-chloro-5-[3-(4-pyridyl)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)NCCCc5ccncc5)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](NCCCc1ccncc1)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)/f/h38H
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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9286,5.9414,0;2.4968,6.9213,0;3.0895,1.006,0;.4072,-4.4509,0;4.4963,6.7709,0;3.0646,7.7508,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;2.9317,6.0208,0;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;2.3669,5.1955,0;1.8021,4.3703,0;1.2373,3.5451,0;4.0672,7.6798,0;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;4.1441,5.4902,0;1.9982,6.9588,0;3.0902,1.506,0;.5207,-4.9379,0;4.9948,6.7311,0;2.8471,8.201,0;-.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;1.9543,5.4779,0;2.7795,4.9131,0;1.3895,4.6527,0;2.2147,4.0879,0;.8247,3.8275,0;1.6499,3.2627,0;-1.7654,-4.6965,0;.174,2.7581,0;
Duplicates	CHEMBL5189068_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189068_s0_p0.sdf