CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189957_p0 (2532103)

Formula C₃₃H₃₆Cl₂N₄O₄

MW 623.58

InChIKey VXBNWIFVISZVNZ-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 84

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5

logP 6.9704

PSA 95

MR 176.303

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.64043

PM7_Total_Energy_ev -6997.68845

PM7_Electronic_Energy_ev -70523.47611

PM7_Dipole_Debye 0.68297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.943

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 591.63

PM7_COSMO_Volue_cubic_ang 724.93

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 7.943

PM7_Energy_Gap_ev 6.848

PM7_Global_Hardness_ev 3.424

PM7_Global_Softness_ev 0.29205607476635514

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.856

PM7_Electrophilicity_ev 2.9820912675233644

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]methylamino]cyclohexanecarboxylic acid

SMILES c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(CNC6CCC(CC6)C(=O)O)OC)(C)C)Cl)Cl

Canonical_SMILES COC1(CN[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/h40H

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)/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:30,31,32,20,21,6,22,23,4,5,2,3,1,7,8,9,33,24,25,26,15,16,27,13,12,10,11,14,17,19,18,28,29,42,43,34,37,36,35,40,39,38,41/E:(1,2)(4,5)(7,8)(9,10)(11,12)(18,19)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;14.3642,8.504,0;13.0534,6.1315,0;12.6393,7.8163,0;12.0773,5.8916,0;11.6631,7.5764,0;6.6178,5.5955,0;7.5062,4.4953,0;13.3295,7.0927,0;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;15.3582,8.3952,0;13.9613,9.4193,0;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;13.5506,6.0785,0;13.0871,5.6326,0;12.4379,8.274,0;13.0553,8.0937,0;12.28,5.4345,0;11.6629,5.6117,0;11.1663,7.6323,0;11.6309,8.0754,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;13.7783,6.8724,0;10.9289,6.8344,0;-.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;14.257,9.8225,0;

Duplicates CHEMBL5189957_p0;CHEMBL5199789_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p0.sdf

Formula	C₃₃H₃₆Cl₂N₄O₄
MW	623.58
InChIKey	VXBNWIFVISZVNZ-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	84
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5
logP	6.9704
PSA	95
MR	176.303
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.64043
PM7_Total_Energy_ev	-6997.68845
PM7_Electronic_Energy_ev	-70523.47611
PM7_Dipole_Debye	0.68297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.943
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	591.63
PM7_COSMO_Volue_cubic_ang	724.93
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	7.943
PM7_Energy_Gap_ev	6.848
PM7_Global_Hardness_ev	3.424
PM7_Global_Softness_ev	0.29205607476635514
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.856
PM7_Electrophilicity_ev	2.9820912675233644
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]methylamino]cyclohexanecarboxylic acid
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(CNC6CCC(CC6)C(=O)O)OC)(C)C)Cl)Cl
Canonical_SMILES	COC1(CN[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/h40H
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)/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:30,31,32,20,21,6,22,23,4,5,2,3,1,7,8,9,33,24,25,26,15,16,27,13,12,10,11,14,17,19,18,28,29,42,43,34,37,36,35,40,39,38,41/E:(1,2)(4,5)(7,8)(9,10)(11,12)(18,19)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;14.3642,8.504,0;13.0534,6.1315,0;12.6393,7.8163,0;12.0773,5.8916,0;11.6631,7.5764,0;6.6178,5.5955,0;7.5062,4.4953,0;13.3295,7.0927,0;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;15.3582,8.3952,0;13.9613,9.4193,0;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;13.5506,6.0785,0;13.0871,5.6326,0;12.4379,8.274,0;13.0553,8.0937,0;12.28,5.4345,0;11.6629,5.6117,0;11.1663,7.6323,0;11.6309,8.0754,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;13.7783,6.8724,0;10.9289,6.8344,0;-.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;14.257,9.8225,0;
Duplicates	CHEMBL5189957_p0;CHEMBL5199789_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189957_p0.sdf