CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189957_p7 (2532104)

Formula C₃₃H₃₆Cl₂N₄O₄

MW 623.58

InChIKey VXBNWIFVISZVNZ-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 5.5533

PSA 99.58

MR 177.56

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.43712

PM7_Total_Energy_ev -6996.76211

PM7_Electronic_Energy_ev -72020.1683

PM7_Dipole_Debye 11.3464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 576.25

PM7_COSMO_Volue_cubic_ang 719.03

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.092

PM7_Global_Hardness_ev 3.546

PM7_Global_Softness_ev 0.2820078962210942

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -0.8865

PM7_Electrophilicity_ev 3.2500847433728146

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

SMILES c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C[NH2+]C6CCC(CC6)C(=O)[O-])OC)(C)C)Cl)Cl

Canonical_SMILES COC1(C[NH2+][C@@H]2CC[C@@H](CC2)C(=O)O)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl

InChI 1/C33H36Cl2N4O4/c1-32(2)29-27(14-22(35)16-36-29)26-13-6-21(34)15-28(26)39(31(32)42)25-11-9-24(10-12-25)38-18-33(19-38,43-3)17-37-23-7-4-20(5-8-23)30(40)41/h6,9-16,20,23,37H,4-5,7-8,17-19H2,1-3H3,(H,40,41)/f/h37H

InChI_3D 1S/C33H36Cl2N4O4/c1-32(2)29-27(14-22(35)16-36-29)26-13-6-21(34)15-28(26)39(31(32)42)25-11-9-24(10-12-25)38-18-33(19-38,43-3)17-37-23-7-4-20(5-8-23)30(40)41/h6,9-16,20,23,37H,4-5,7-8,17-19H2,1-3H3,(H,40,41)/p+1/t20-,23+

AuxInfo 1/1/N:30,31,32,20,21,6,22,23,4,5,2,3,1,7,8,9,33,24,25,26,15,16,27,13,12,10,11,14,17,19,18,28,29,42,43,34,37,36,35,39,40,38,41/E:(1,2)(4,5)(7,8)(9,10)(11,12)(18,19)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;s20;s21;;;s19s20s21;s22s23;s17s18;s24s25;s28;s28;;s29;s9d17;s12s14s18;s13s24s25;s27s33;d18;d19;s19;s29s32;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s37;/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;15.4935,5.9581,0;12.855,6.5788,0;13.826,5.141,0;12.022,6.0162,0;12.993,4.5784,0;6.6178,5.5955,0;7.5062,4.4953,0;13.7528,6.1383,0;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;16.08,6.7681,0;15.9017,5.0452,0;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;13.1494,6.9829,0;12.5078,6.9386,0;14.0301,4.6845,0;14.3109,5.2632,0;11.8192,6.4732,0;11.5364,5.8968,0;12.701,4.1725,0;13.3413,4.2196,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;13.8908,6.6189,0;11.9502,4.5321,0;-.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 CHEMBL5189957_p7;CHEMBL5199789_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p7.sdf

Formula	C₃₃H₃₆Cl₂N₄O₄
MW	623.58
InChIKey	VXBNWIFVISZVNZ-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	5.5533
PSA	99.58
MR	177.56
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.43712
PM7_Total_Energy_ev	-6996.76211
PM7_Electronic_Energy_ev	-72020.1683
PM7_Dipole_Debye	11.3464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	576.25
PM7_COSMO_Volue_cubic_ang	719.03
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.092
PM7_Global_Hardness_ev	3.546
PM7_Global_Softness_ev	0.2820078962210942
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-0.8865
PM7_Electrophilicity_ev	3.2500847433728146
OPENEYE_Name	4-[[1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-methoxy-azetidin-3-yl]methylammonio]cyclohexanecarboxylate
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C[NH2+]C6CCC(CC6)C(=O)[O-])OC)(C)C)Cl)Cl
Canonical_SMILES	COC1(C[NH2+][C@@H]2CC[C@@H](CC2)C(=O)O)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl
InChI	1/C33H36Cl2N4O4/c1-32(2)29-27(14-22(35)16-36-29)26-13-6-21(34)15-28(26)39(31(32)42)25-11-9-24(10-12-25)38-18-33(19-38,43-3)17-37-23-7-4-20(5-8-23)30(40)41/h6,9-16,20,23,37H,4-5,7-8,17-19H2,1-3H3,(H,40,41)/f/h37H
InChI_3D	1S/C33H36Cl2N4O4/c1-32(2)29-27(14-22(35)16-36-29)26-13-6-21(34)15-28(26)39(31(32)42)25-11-9-24(10-12-25)38-18-33(19-38,43-3)17-37-23-7-4-20(5-8-23)30(40)41/h6,9-16,20,23,37H,4-5,7-8,17-19H2,1-3H3,(H,40,41)/p+1/t20-,23+
AuxInfo	1/1/N:30,31,32,20,21,6,22,23,4,5,2,3,1,7,8,9,33,24,25,26,15,16,27,13,12,10,11,14,17,19,18,28,29,42,43,34,37,36,35,39,40,38,41/E:(1,2)(4,5)(7,8)(9,10)(11,12)(18,19)(40,41)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;s20;s21;;;s19s20s21;s22s23;s17s18;s24s25;s28;s28;;s29;s9d17;s12s14s18;s13s24s25;s27s33;d18;d19;s19;s29s32;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s37;/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;15.4935,5.9581,0;12.855,6.5788,0;13.826,5.141,0;12.022,6.0162,0;12.993,4.5784,0;6.6178,5.5955,0;7.5062,4.4953,0;13.7528,6.1383,0;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;16.08,6.7681,0;15.9017,5.0452,0;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;13.1494,6.9829,0;12.5078,6.9386,0;14.0301,4.6845,0;14.3109,5.2632,0;11.8192,6.4732,0;11.5364,5.8968,0;12.701,4.1725,0;13.3413,4.2196,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;13.8908,6.6189,0;11.9502,4.5321,0;-.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	CHEMBL5189957_p7;CHEMBL5199789_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p7.sdf