CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191156_p0 (2533447)

Formula C₃₂H₃₆Cl₂N₄O₃

MW 595.57

InChIKey OFDMNBAZVNXYLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.19

logP 6.4573

PSA 58.14

MR 170.903

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.08772

PM7_Total_Energy_ev -6578.57802

PM7_Electronic_Energy_ev -67022.09334

PM7_Dipole_Debye 2.42118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.887

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 564.1

PM7_COSMO_Volue_cubic_ang 702.19

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 7.887

PM7_Energy_Gap_ev 6.817

PM7_Global_Hardness_ev 3.4085

PM7_Global_Softness_ev 0.29338418659234267

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -0.852125

PM7_Electrophilicity_ev 2.9421977776147865

OPENEYE_Name 2,9-dichloro-7-[4-[3-methoxy-3-[[methyl(tetrahydropyran-4-yl)amino]methyl]azetidin-1-yl]phenyl]-5,5-dimethyl-pyrido[2,3-d][1]benzazepin-6-one

SMILES c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(CN(C6CCOCC6)C)OC)(C)C)Cl)Cl

Canonical_SMILES COC1(CN(C2CCOCC2)C)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl

InChI 1/C32H36Cl2N4O3/c1-31(2)29-27(15-22(34)17-35-29)26-10-5-21(33)16-28(26)38(30(31)39)25-8-6-24(7-9-25)37-19-32(20-37,40-4)18-36(3)23-11-13-41-14-12-23/h5-10,15-17,23H,11-14,18-20H2,1-4H3

InChI_3D 1S/C32H36Cl2N4O3/c1-31(2)29-27(15-22(34)17-35-29)26-10-5-21(33)16-28(26)38(30(31)39)25-8-6-24(7-9-25)37-19-32(20-37,40-4)18-36(3)23-11-13-41-14-12-23/h5-10,15-17,23H,11-14,18-20H2,1-4H3

AuxInfo 1/0/N:28,29,30,31,6,4,5,2,3,1,19,20,23,24,7,8,9,32,21,22,15,16,25,13,12,10,11,14,17,18,26,27,40,41,33,36,35,34,37,39,38/E:(1,2)(6,7)(8,9)(11,12)(13,14)(19,20)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;s19;s20;s19s20;s17s18;s21s22;s26;s26;;;s27;s9d17;s12s14s18;s13s21s22;s25s30s32;d18;s23s24;s27s31;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:3.3566,-.6357,0;5.1019,2.3475,0;4.0118,3.6973,0;5.8839,2.979,0;4.7939,4.3289,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.1698,2.7099,0;5.7339,3.9729,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;11.1208,2.6008,0;11.885,4.1584,0;6.6178,5.5955,0;7.5062,4.4953,0;12.0232,2.158,0;12.7874,3.7157,0;11.0562,3.5987,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;10.9355,6.0066,0;7.8238,7.4784,0;9.3522,5.3043,0;.3664,.9377,0;3.3918,2.0816,0;6.5119,4.6012,0;10.3466,5.1984,0;2.4745,3.5129,0;12.8611,2.7132,0;7.718,6.484,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.1787,1.8534,0;3.545,3.8765,0;6.3499,2.7978,0;4.7149,4.8226,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;10.6237,2.6552,0;10.9814,2.1206,0;12.1794,4.5625,0;11.5378,4.5182,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;11.7276,1.7548,0;12.3683,1.7962,0;13.2847,3.6642,0;12.9254,4.1963,0;10.5707,3.4794,0;-.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;11.3396,5.7122,0;10.5314,6.3011,0;11.2299,6.4107,0;8.321,7.4254,0;7.3266,7.5313,0;7.8768,7.9755,0;9.2993,4.8071,0;9.4052,5.8015,0;

Duplicates CHEMBL5191156_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p0.sdf

Formula	C₃₂H₃₆Cl₂N₄O₃
MW	595.57
InChIKey	OFDMNBAZVNXYLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.19
logP	6.4573
PSA	58.14
MR	170.903
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.08772
PM7_Total_Energy_ev	-6578.57802
PM7_Electronic_Energy_ev	-67022.09334
PM7_Dipole_Debye	2.42118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.887
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	564.1
PM7_COSMO_Volue_cubic_ang	702.19
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	7.887
PM7_Energy_Gap_ev	6.817
PM7_Global_Hardness_ev	3.4085
PM7_Global_Softness_ev	0.29338418659234267
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-0.852125
PM7_Electrophilicity_ev	2.9421977776147865
OPENEYE_Name	2,9-dichloro-7-[4-[3-methoxy-3-[[methyl(tetrahydropyran-4-yl)amino]methyl]azetidin-1-yl]phenyl]-5,5-dimethyl-pyrido[2,3-d][1]benzazepin-6-one
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(CN(C6CCOCC6)C)OC)(C)C)Cl)Cl
Canonical_SMILES	COC1(CN(C2CCOCC2)C)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl
InChI	1/C32H36Cl2N4O3/c1-31(2)29-27(15-22(34)17-35-29)26-10-5-21(33)16-28(26)38(30(31)39)25-8-6-24(7-9-25)37-19-32(20-37,40-4)18-36(3)23-11-13-41-14-12-23/h5-10,15-17,23H,11-14,18-20H2,1-4H3
InChI_3D	1S/C32H36Cl2N4O3/c1-31(2)29-27(15-22(34)17-35-29)26-10-5-21(33)16-28(26)38(30(31)39)25-8-6-24(7-9-25)37-19-32(20-37,40-4)18-36(3)23-11-13-41-14-12-23/h5-10,15-17,23H,11-14,18-20H2,1-4H3
AuxInfo	1/0/N:28,29,30,31,6,4,5,2,3,1,19,20,23,24,7,8,9,32,21,22,15,16,25,13,12,10,11,14,17,18,26,27,40,41,33,36,35,34,37,39,38/E:(1,2)(6,7)(8,9)(11,12)(13,14)(19,20)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;s19;s20;s19s20;s17s18;s21s22;s26;s26;;;s27;s9d17;s12s14s18;s13s21s22;s25s30s32;d18;s23s24;s27s31;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;/rC:3.3566,-.6357,0;5.1019,2.3475,0;4.0118,3.6973,0;5.8839,2.979,0;4.7939,4.3289,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.1698,2.7099,0;5.7339,3.9729,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;11.1208,2.6008,0;11.885,4.1584,0;6.6178,5.5955,0;7.5062,4.4953,0;12.0232,2.158,0;12.7874,3.7157,0;11.0562,3.5987,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;10.9355,6.0066,0;7.8238,7.4784,0;9.3522,5.3043,0;.3664,.9377,0;3.3918,2.0816,0;6.5119,4.6012,0;10.3466,5.1984,0;2.4745,3.5129,0;12.8611,2.7132,0;7.718,6.484,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.1787,1.8534,0;3.545,3.8765,0;6.3499,2.7978,0;4.7149,4.8226,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;10.6237,2.6552,0;10.9814,2.1206,0;12.1794,4.5625,0;11.5378,4.5182,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;11.7276,1.7548,0;12.3683,1.7962,0;13.2847,3.6642,0;12.9254,4.1963,0;10.5707,3.4794,0;-.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;11.3396,5.7122,0;10.5314,6.3011,0;11.2299,6.4107,0;8.321,7.4254,0;7.3266,7.5313,0;7.8768,7.9755,0;9.2993,4.8071,0;9.4052,5.8015,0;
Duplicates	CHEMBL5191156_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p0.sdf