CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190633_p7 (2532881)

Formula C₃₁H₃₅Cl₂N₄O₃

MW 582.55

InChIKey BNYLPHVXEHZIPS-ZUACUTDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.81

logP 5.0889

PSA 71.51

MR 167.259

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.45196

PM7_Total_Energy_ev -6436.06453

PM7_Electronic_Energy_ev -64519.87816

PM7_Dipole_Debye 28.52522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.243

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 553.23

PM7_COSMO_Volue_cubic_ang 685.09

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 10.243

PM7_Energy_Gap_ev 6.576

PM7_Global_Hardness_ev 3.288

PM7_Global_Softness_ev 0.30413625304136255

PM7_Chemical_Potential_ev -6.955

PM7_Electronigativity_ev 6.955

PM7_Back_Donation_Energy_ev -0.822

PM7_Electrophilicity_ev 7.355843217761557

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

SMILES c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C[NH2+]C6CCOCC6)OC)(C)C)Cl)Cl

Canonical_SMILES COC1(C[NH2+]C2CCOCC2)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/p+1/fC31H35Cl2N4O3/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;12.9833,4.57,0;12.0164,6.0107,0;6.6178,5.5955,0;7.5062,4.4953,0;13.8179,5.1302,0;12.8511,6.5708,0;12.0868,5.0131,0;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;13.7561,6.1334,0;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;12.6877,4.1668,0;13.3294,4.2092,0;11.8137,6.4677,0;11.5312,5.8899,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;14.0193,4.6726,0;14.3038,5.2481,0;13.1443,6.9758,0;12.5039,6.9306,0;11.9474,4.5329,0;-.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;10.3996,5.6956,0;10.2937,4.7012,0;

Duplicates CHEMBL5190633_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p7.sdf

Formula	C₃₁H₃₅Cl₂N₄O₃
MW	582.55
InChIKey	BNYLPHVXEHZIPS-ZUACUTDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.81
logP	5.0889
PSA	71.51
MR	167.259
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.45196
PM7_Total_Energy_ev	-6436.06453
PM7_Electronic_Energy_ev	-64519.87816
PM7_Dipole_Debye	28.52522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.243
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	553.23
PM7_COSMO_Volue_cubic_ang	685.09
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	10.243
PM7_Energy_Gap_ev	6.576
PM7_Global_Hardness_ev	3.288
PM7_Global_Softness_ev	0.30413625304136255
PM7_Chemical_Potential_ev	-6.955
PM7_Electronigativity_ev	6.955
PM7_Back_Donation_Energy_ev	-0.822
PM7_Electrophilicity_ev	7.355843217761557
OPENEYE_Name	[1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-methoxy-azetidin-3-yl]methyl-tetrahydropyran-4-yl-ammonium
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C[NH2+]C6CCOCC6)OC)(C)C)Cl)Cl
Canonical_SMILES	COC1(C[NH2+]C2CCOCC2)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/p+1/fC31H35Cl2N4O3/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;12.9833,4.57,0;12.0164,6.0107,0;6.6178,5.5955,0;7.5062,4.4953,0;13.8179,5.1302,0;12.8511,6.5708,0;12.0868,5.0131,0;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;13.7561,6.1334,0;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;12.6877,4.1668,0;13.3294,4.2092,0;11.8137,6.4677,0;11.5312,5.8899,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;14.0193,4.6726,0;14.3038,5.2481,0;13.1443,6.9758,0;12.5039,6.9306,0;11.9474,4.5329,0;-.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;10.3996,5.6956,0;10.2937,4.7012,0;
Duplicates	CHEMBL5190633_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190633_p7.sdf