CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191139_p7 (2533429)

Formula C₃₂H₃₅Cl₂N₄O₄

MW 610.56

InChIKey MLRKVGZJJBYRTA-WZPZUMGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 4.8631

PSA 88.58

MR 171.968

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.85808

PM7_Total_Energy_ev -6854.65001

PM7_Electronic_Energy_ev -69664.17865

PM7_Dipole_Debye 25.10007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.32

PM7_LUMO_Energy_ev -3.547

PM7_COSMO_Area_square_ang 573.15

PM7_COSMO_Volue_cubic_ang 700.99

PM7_Electron_Affinity_ev 3.547

PM7_Ionization_Energy_ev 10.32

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -6.9335

PM7_Electronigativity_ev 6.9335

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 7.09780337368965

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

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

Canonical_SMILES COC(=O)C1(C[NH2+]C2CCOCC2)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl

InChI 1/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3/p+1/fC32H35Cl2N4O4/h36H/q+1

InChI_3D 1S/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3/p+1

AuxInfo 1/1/N:29,30,31,6,4,5,2,3,1,20,21,24,25,7,8,9,32,22,23,15,16,26,13,12,10,11,14,17,18,19,27,28,41,42,33,36,35,34,37,38,40,39/E:(1,2)(5,6)(7,8)(10,11)(12,13)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s20;s21;s20s21;s17s18;s19s22s23;s27;s27;;s28;s9d17;s12s14s18;s13s22s23;s26s32;d18;d19;s24s25;s19s31;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s36;/rC:3.3566,-.6357,0;5.6854,2.8187,0;4.5953,4.1685,0;6.4674,3.4502,0;5.3774,4.8001,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.7533,3.1811,0;6.3174,4.4441,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;8.3015,6.9552,0;13.64,5.7287,0;12.3915,4.5239,0;8.0897,4.9665,0;7.2013,6.0667,0;14.338,5.0053,0;13.0894,3.8006,0;12.6703,5.4843,0;1.5722,2.0747,0;8.1956,5.9608,0;-.1778,2.0641,0;1.1764,3.7794,0;7.5991,8.5384,0;9.9357,5.7755,0;.3664,.9377,0;3.3918,2.0816,0;7.0954,5.0724,0;10.9301,5.6696,0;2.4745,3.5129,0;9.2156,7.3607,0;14.0662,4.0376,0;7.4932,7.5441,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.7622,2.3246,0;4.1285,4.3477,0;6.9334,3.269,0;5.2984,5.2938,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;13.4359,6.1851,0;14.0544,6.0085,0;12.097,4.1198,0;11.9426,4.7442,0;8.5869,4.9136,0;8.0368,4.4693,0;6.7041,6.1196,0;7.2542,6.5639,0;14.6312,5.4103,0;14.7881,4.7877,0;13.2908,3.3429,0;12.6743,3.522,0;12.6351,5.9831,0;-.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;7.1019,8.5914,0;8.0963,8.4855,0;7.6521,9.0356,0;9.9887,6.2727,0;9.8828,5.2783,0;10.8772,5.1724,0;10.9831,6.1668,0;

Duplicates CHEMBL5191139_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p7.sdf

Formula	C₃₂H₃₅Cl₂N₄O₄
MW	610.56
InChIKey	MLRKVGZJJBYRTA-WZPZUMGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	4.8631
PSA	88.58
MR	171.968
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.85808
PM7_Total_Energy_ev	-6854.65001
PM7_Electronic_Energy_ev	-69664.17865
PM7_Dipole_Debye	25.10007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.32
PM7_LUMO_Energy_ev	-3.547
PM7_COSMO_Area_square_ang	573.15
PM7_COSMO_Volue_cubic_ang	700.99
PM7_Electron_Affinity_ev	3.547
PM7_Ionization_Energy_ev	10.32
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-6.9335
PM7_Electronigativity_ev	6.9335
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	7.09780337368965
OPENEYE_Name	[1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-methoxycarbonyl-azetidin-3-yl]methyl-tetrahydropyran-4-yl-ammonium
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C(=O)OC)C[NH2+]C6CCOCC6)(C)C)Cl)Cl
Canonical_SMILES	COC(=O)C1(C[NH2+]C2CCOCC2)CN(C1)c1ccc(cc1)N1c2cc(Cl)ccc2c2c(C(C1=O)(C)C)ncc(c2)Cl
InChI	1/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3/p+1/fC32H35Cl2N4O4/h36H/q+1
InChI_3D	1S/C32H34Cl2N4O4/c1-31(2)28-26(14-21(34)16-35-28)25-9-4-20(33)15-27(25)38(29(31)39)24-7-5-23(6-8-24)37-18-32(19-37,30(40)41-3)17-36-22-10-12-42-13-11-22/h4-9,14-16,22,36H,10-13,17-19H2,1-3H3/p+1
AuxInfo	1/1/N:29,30,31,6,4,5,2,3,1,20,21,24,25,7,8,9,32,22,23,15,16,26,13,12,10,11,14,17,18,19,27,28,41,42,33,36,35,34,37,38,40,39/E:(1,2)(5,6)(7,8)(10,11)(12,13)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s20;s21;s20s21;s17s18;s19s22s23;s27;s27;;s28;s9d17;s12s14s18;s13s22s23;s26s32;d18;d19;s24s25;s19s31;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;s36;/rC:3.3566,-.6357,0;5.6854,2.8187,0;4.5953,4.1685,0;6.4674,3.4502,0;5.3774,4.8001,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.7533,3.1811,0;6.3174,4.4441,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;8.3015,6.9552,0;13.64,5.7287,0;12.3915,4.5239,0;8.0897,4.9665,0;7.2013,6.0667,0;14.338,5.0053,0;13.0894,3.8006,0;12.6703,5.4843,0;1.5722,2.0747,0;8.1956,5.9608,0;-.1778,2.0641,0;1.1764,3.7794,0;7.5991,8.5384,0;9.9357,5.7755,0;.3664,.9377,0;3.3918,2.0816,0;7.0954,5.0724,0;10.9301,5.6696,0;2.4745,3.5129,0;9.2156,7.3607,0;14.0662,4.0376,0;7.4932,7.5441,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.7622,2.3246,0;4.1285,4.3477,0;6.9334,3.269,0;5.2984,5.2938,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;13.4359,6.1851,0;14.0544,6.0085,0;12.097,4.1198,0;11.9426,4.7442,0;8.5869,4.9136,0;8.0368,4.4693,0;6.7041,6.1196,0;7.2542,6.5639,0;14.6312,5.4103,0;14.7881,4.7877,0;13.2908,3.3429,0;12.6743,3.522,0;12.6351,5.9831,0;-.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;7.1019,8.5914,0;8.0963,8.4855,0;7.6521,9.0356,0;9.9887,6.2727,0;9.8828,5.2783,0;10.8772,5.1724,0;10.9831,6.1668,0;
Duplicates	CHEMBL5191139_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191139_p7.sdf