CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191156_p7 (2533448)

Formula C₃₂H₃₇Cl₂N₄O₃

MW 596.58

InChIKey OFDMNBAZVNXYLN-ZOTONYDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.19

logP 5.0402

PSA 59.34

MR 172.161

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.70607

PM7_Total_Energy_ev -6585.79362

PM7_Electronic_Energy_ev -67701.76341

PM7_Dipole_Debye 30.34785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 566.25

PM7_COSMO_Volue_cubic_ang 706.29

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 6.429

PM7_Global_Hardness_ev 3.2145

PM7_Global_Softness_ev 0.31109037175299425

PM7_Chemical_Potential_ev -6.9545

PM7_Electronigativity_ev 6.9545

PM7_Back_Donation_Energy_ev -0.803625

PM7_Electrophilicity_ev 7.522953841966091

OPENEYE_Name (~{R})-[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-methyl-tetrahydropyran-4-yl-ammonium

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

Canonical_SMILES COC1(C[N@H+](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/p+1/fC32H37Cl2N4O3/h36H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;9.7182,2.5617,0;11.1589,3.5286,0;6.6178,5.5955,0;7.5062,4.4953,0;10.2784,1.7271,0;11.719,2.6939,0;10.1613,3.4583,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;10.4525,6.1928,0;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;11.2816,1.7889,0;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;9.315,2.8574,0;9.3574,2.2156,0;11.6159,3.7313,0;11.0381,4.0138,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;9.8207,1.5257,0;10.3963,1.2412,0;12.124,2.4007,0;12.0788,3.0411,0;9.6811,3.5977,0;-.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;10.9497,6.1399,0;9.9553,6.2457,0;10.5054,6.69,0;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;10.8438,5.1455,0;

Duplicates CHEMBL5191156_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p7.sdf

Formula	C₃₂H₃₇Cl₂N₄O₃
MW	596.58
InChIKey	OFDMNBAZVNXYLN-ZOTONYDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.19
logP	5.0402
PSA	59.34
MR	172.161
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.70607
PM7_Total_Energy_ev	-6585.79362
PM7_Electronic_Energy_ev	-67701.76341
PM7_Dipole_Debye	30.34785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	566.25
PM7_COSMO_Volue_cubic_ang	706.29
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	6.429
PM7_Global_Hardness_ev	3.2145
PM7_Global_Softness_ev	0.31109037175299425
PM7_Chemical_Potential_ev	-6.9545
PM7_Electronigativity_ev	6.9545
PM7_Back_Donation_Energy_ev	-0.803625
PM7_Electrophilicity_ev	7.522953841966091
OPENEYE_Name	(~{R})-[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-methyl-tetrahydropyran-4-yl-ammonium
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C[NH+](C6CCOCC6)C)OC)(C)C)Cl)Cl
Canonical_SMILES	COC1(C[N@H+](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/p+1/fC32H37Cl2N4O3/h36H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;9.7182,2.5617,0;11.1589,3.5286,0;6.6178,5.5955,0;7.5062,4.4953,0;10.2784,1.7271,0;11.719,2.6939,0;10.1613,3.4583,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;10.4525,6.1928,0;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;11.2816,1.7889,0;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;9.315,2.8574,0;9.3574,2.2156,0;11.6159,3.7313,0;11.0381,4.0138,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;9.8207,1.5257,0;10.3963,1.2412,0;12.124,2.4007,0;12.0788,3.0411,0;9.6811,3.5977,0;-.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;10.9497,6.1399,0;9.9553,6.2457,0;10.5054,6.69,0;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;10.8438,5.1455,0;
Duplicates	CHEMBL5191156_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191156_p7.sdf