CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190633_p0 (2532880)

Formula C₃₁H₃₄Cl₂N₄O₃

MW 581.54

InChIKey BNYLPHVXEHZIPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.81

logP 6.506

PSA 66.93

MR 166.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.53935

PM7_Total_Energy_ev -6428.80248

PM7_Electronic_Energy_ev -63897.51611

PM7_Dipole_Debye 2.15777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.959

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 550.8

PM7_COSMO_Volue_cubic_ang 680.91

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 7.959

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 2.990064285714286

OPENEYE_Name 2,9-dichloro-7-[4-[3-methoxy-3-[(tetrahydropyran-4-ylamino)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)(CNC6CCOCC6)OC)(C)C)Cl)Cl

Canonical_SMILES COC1(CNC2CCOCC2)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl

InChI 1/C31H34Cl2N4O3/c1-30(2)28-26(14-21(33)16-34-28)25-9-4-20(32)15-27(25)37(29(30)38)24-7-5-23(6-8-24)36-18-31(19-36,39-3)17-35-22-10-12-40-13-11-22/h4-9,14-16,22,35H,10-13,17-19H2,1-3H3

InChI_3D 1S/C31H34Cl2N4O3/c1-30(2)28-26(14-21(33)16-34-28)25-9-4-20(32)15-27(25)37(29(30)38)24-7-5-23(6-8-24)36-18-31(19-36,39-3)17-35-22-10-12-40-13-11-22/h4-9,14-16,22,35H,10-13,17-19H2,1-3H3

AuxInfo 1/0/N:28,29,30,6,4,5,2,3,1,19,20,23,24,7,8,9,31,21,22,15,16,25,13,12,10,11,14,17,18,26,27,39,40,32,35,34,33,36,38,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(18,19)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;s19;s20;s19s20;s17s18;s21s22;s26;s26;;s27;s9d17;s12s14s18;s13s21s22;s25s31;d18;s23s24;s27s30;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;s35;/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;11.6504,7.5748,0;12.0695,5.8911,0;6.6178,5.5955,0;7.5062,4.4953,0;12.6258,7.8176,0;13.0449,6.1339,0;11.3772,6.6128,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;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;13.328,7.0984,0;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;11.1531,7.6263,0;11.6152,8.0735,0;12.2722,5.4341,0;11.6543,5.6125,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;12.4217,8.274,0;13.0394,8.0986,0;13.5419,6.0795,0;13.0786,5.6351,0;10.9276,6.8317,0;-.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;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;10.5494,4.7414,0;

Duplicates CHEMBL5190633_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p0.sdf

Formula	C₃₁H₃₄Cl₂N₄O₃
MW	581.54
InChIKey	BNYLPHVXEHZIPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.81
logP	6.506
PSA	66.93
MR	166.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.53935
PM7_Total_Energy_ev	-6428.80248
PM7_Electronic_Energy_ev	-63897.51611
PM7_Dipole_Debye	2.15777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.959
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	550.8
PM7_COSMO_Volue_cubic_ang	680.91
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	7.959
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	2.990064285714286
OPENEYE_Name	2,9-dichloro-7-[4-[3-methoxy-3-[(tetrahydropyran-4-ylamino)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)(CNC6CCOCC6)OC)(C)C)Cl)Cl
Canonical_SMILES	COC1(CNC2CCOCC2)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl
InChI	1/C31H34Cl2N4O3/c1-30(2)28-26(14-21(33)16-34-28)25-9-4-20(32)15-27(25)37(29(30)38)24-7-5-23(6-8-24)36-18-31(19-36,39-3)17-35-22-10-12-40-13-11-22/h4-9,14-16,22,35H,10-13,17-19H2,1-3H3
InChI_3D	1S/C31H34Cl2N4O3/c1-30(2)28-26(14-21(33)16-34-28)25-9-4-20(32)15-27(25)37(29(30)38)24-7-5-23(6-8-24)36-18-31(19-36,39-3)17-35-22-10-12-40-13-11-22/h4-9,14-16,22,35H,10-13,17-19H2,1-3H3
AuxInfo	1/0/N:28,29,30,6,4,5,2,3,1,19,20,23,24,7,8,9,31,21,22,15,16,25,13,12,10,11,14,17,18,26,27,39,40,32,35,34,33,36,38,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(18,19)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;s19;s20;s19s20;s17s18;s21s22;s26;s26;;s27;s9d17;s12s14s18;s13s21s22;s25s31;d18;s23s24;s27s30;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;s35;/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;11.6504,7.5748,0;12.0695,5.8911,0;6.6178,5.5955,0;7.5062,4.4953,0;12.6258,7.8176,0;13.0449,6.1339,0;11.3772,6.6128,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;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;13.328,7.0984,0;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;11.1531,7.6263,0;11.6152,8.0735,0;12.2722,5.4341,0;11.6543,5.6125,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;12.4217,8.274,0;13.0394,8.0986,0;13.5419,6.0795,0;13.0786,5.6351,0;10.9276,6.8317,0;-.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;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;10.5494,4.7414,0;
Duplicates	CHEMBL5190633_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p0.sdf