CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191139_p0 (2533428)

Formula C₃₂H₃₄Cl₂N₄O₄

MW 609.55

InChIKey MLRKVGZJJBYRTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 6.2802

PSA 84

MR 170.711

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.19196

PM7_Total_Energy_ev -6847.33941

PM7_Electronic_Energy_ev -68900.78832

PM7_Dipole_Debye 3.43146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 569.9

PM7_COSMO_Volue_cubic_ang 708.02

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 6.912

PM7_Global_Hardness_ev 3.456

PM7_Global_Softness_ev 0.28935185185185186

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -0.864

PM7_Electrophilicity_ev 3.03610546875

OPENEYE_Name methyl 1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-[(tetrahydropyran-4-ylamino)methyl]azetidine-3-carboxylate

SMILES c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C(=O)OC)CNC6CCOCC6)(C)C)Cl)Cl

Canonical_SMILES COC(=O)C1(CNC2CCOCC2)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl

InChI 1/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3

InChI_3D 1S/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3

AuxInfo 1/0/N:29,30,31,6,4,5,2,3,1,20,21,24,25,7,8,9,32,22,23,15,16,26,13,12,10,11,14,17,18,19,27,28,41,42,33,36,35,34,37,38,40,39/E:(1,2)(5,6)(7,8)(10,11)(12,13)(18,19)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s20;s21;s20s21;s17s18;s19s22s23;s27;s27;;s28;s9d17;s12s14s18;s13s22s23;s26s32;d18;d19;s24s25;s19s31;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;/rC:3.3566,-.6357,0;5.6854,2.8187,0;4.5953,4.1685,0;6.4674,3.4502,0;5.3774,4.8001,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.7533,3.1811,0;6.3174,4.4441,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;8.3015,6.9552,0;11.7043,3.072,0;12.4685,4.6296,0;8.0897,4.9665,0;7.2013,6.0667,0;12.6067,2.6292,0;13.3709,4.1869,0;11.6397,4.0699,0;1.5722,2.0747,0;8.1956,5.9608,0;-.1778,2.0641,0;1.1764,3.7794,0;7.5991,8.5384,0;9.9357,5.7755,0;.3664,.9377,0;3.3918,2.0816,0;7.0954,5.0724,0;10.9301,5.6696,0;2.4745,3.5129,0;9.2156,7.3607,0;13.4446,3.1844,0;7.4932,7.5441,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.7622,2.3246,0;4.1285,4.3477,0;6.9334,3.269,0;5.2984,5.2938,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;11.2072,3.1264,0;11.5649,2.5918,0;12.7629,5.0337,0;12.1213,4.9894,0;8.5869,4.9136,0;8.0368,4.4693,0;6.7041,6.1196,0;7.2542,6.5639,0;12.3111,2.226,0;12.9518,2.2674,0;13.8682,4.1354,0;13.5089,4.6674,0;11.1542,3.9506,0;-.1747,1.5641,0;-.1808,2.5641,0;-.6778,2.0611,0;.6894,3.6663,0;1.6635,3.8924,0;1.0634,4.2664,0;7.1019,8.5914,0;8.0963,8.4855,0;7.6521,9.0356,0;9.9887,6.2727,0;9.8828,5.2783,0;11.2246,6.0737,0;

Duplicates CHEMBL5191139_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p0.sdf

Formula	C₃₂H₃₄Cl₂N₄O₄
MW	609.55
InChIKey	MLRKVGZJJBYRTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	6.2802
PSA	84
MR	170.711
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.19196
PM7_Total_Energy_ev	-6847.33941
PM7_Electronic_Energy_ev	-68900.78832
PM7_Dipole_Debye	3.43146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	569.9
PM7_COSMO_Volue_cubic_ang	708.02
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	6.912
PM7_Global_Hardness_ev	3.456
PM7_Global_Softness_ev	0.28935185185185186
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-0.864
PM7_Electrophilicity_ev	3.03610546875
OPENEYE_Name	methyl 1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-[(tetrahydropyran-4-ylamino)methyl]azetidine-3-carboxylate
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C(=O)OC)CNC6CCOCC6)(C)C)Cl)Cl
Canonical_SMILES	COC(=O)C1(CNC2CCOCC2)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl
InChI	1/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3
InChI_3D	1S/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3
AuxInfo	1/0/N:29,30,31,6,4,5,2,3,1,20,21,24,25,7,8,9,32,22,23,15,16,26,13,12,10,11,14,17,18,19,27,28,41,42,33,36,35,34,37,38,40,39/E:(1,2)(5,6)(7,8)(10,11)(12,13)(18,19)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s20;s21;s20s21;s17s18;s19s22s23;s27;s27;;s28;s9d17;s12s14s18;s13s22s23;s26s32;d18;d19;s24s25;s19s31;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;/rC:3.3566,-.6357,0;5.6854,2.8187,0;4.5953,4.1685,0;6.4674,3.4502,0;5.3774,4.8001,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.7533,3.1811,0;6.3174,4.4441,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;8.3015,6.9552,0;11.7043,3.072,0;12.4685,4.6296,0;8.0897,4.9665,0;7.2013,6.0667,0;12.6067,2.6292,0;13.3709,4.1869,0;11.6397,4.0699,0;1.5722,2.0747,0;8.1956,5.9608,0;-.1778,2.0641,0;1.1764,3.7794,0;7.5991,8.5384,0;9.9357,5.7755,0;.3664,.9377,0;3.3918,2.0816,0;7.0954,5.0724,0;10.9301,5.6696,0;2.4745,3.5129,0;9.2156,7.3607,0;13.4446,3.1844,0;7.4932,7.5441,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.7622,2.3246,0;4.1285,4.3477,0;6.9334,3.269,0;5.2984,5.2938,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;11.2072,3.1264,0;11.5649,2.5918,0;12.7629,5.0337,0;12.1213,4.9894,0;8.5869,4.9136,0;8.0368,4.4693,0;6.7041,6.1196,0;7.2542,6.5639,0;12.3111,2.226,0;12.9518,2.2674,0;13.8682,4.1354,0;13.5089,4.6674,0;11.1542,3.9506,0;-.1747,1.5641,0;-.1808,2.5641,0;-.6778,2.0611,0;.6894,3.6663,0;1.6635,3.8924,0;1.0634,4.2664,0;7.1019,8.5914,0;8.0963,8.4855,0;7.6521,9.0356,0;9.9887,6.2727,0;9.8828,5.2783,0;11.2246,6.0737,0;
Duplicates	CHEMBL5191139_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p0.sdf