CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101788_p7 (1921)

Formula C₂₉H₃₆ClN₇O

MW 534.1

InChIKey OAOZPXOXMVMQBZ-CQLCPFTKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.28

logP 1.96648

PSA 86.21

MR 161.458

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 421.87167

PM7_Total_Energy_ev -5896.46818

PM7_Electronic_Energy_ev -62987.76442

PM7_Dipole_Debye 25.35379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.268

PM7_LUMO_Energy_ev -6.213

PM7_COSMO_Area_square_ang 503.3

PM7_COSMO_Volue_cubic_ang 670.56

PM7_Electron_Affinity_ev 6.213

PM7_Ionization_Energy_ev 14.268

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -10.2405

PM7_Electronigativity_ev 10.2405

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 13.018974581005587

OPENEYE_Name (~{S})-[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-(2-piperazin-4-ium-1-ylethyl)ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CC[NH2+]CC5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCN1CC[NH2+]CC1

InChI 1/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2/p+2/fC29H36ClN7O/h32,35H/q+2

InChI_3D 1S/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2/p+2/t28-/m0/s1

AuxInfo 1/1/N:2,5,8,3,4,6,7,18,20,21,19,22,23,28,29,9,1,10,25,26,27,11,12,13,14,15,16,24,17,38,30,33,31,35,36,34,32,37/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;s18;;;s20;s21;s17s18;s13;s14;s16;;s28;t1;s10d11;s11s16s25;s20s21;s17s19s26;s22s23s28;s24s27s29;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s33;s36;/rC:1.8991,-10.0771,0;-5.9368,-4.6532,0;3.1882,-8.9224,0;1.5388,-8.3844,0;-4.9416,-4.5554,0;3.5,-7.9668,0;1.8505,-7.4288,0;-6.3492,-5.5699,0;-4.7669,-6.2817,0;3.4527,-3.6919,0;4.4079,-5.0026,0;2.2092,-9.1264,0;2.8327,-7.2151,0;-4.3545,-5.365,0;-5.7663,-6.3888,0;2.8674,-4.5027,0;-1.861,-4.2965,0;-.7788,-5.4988,0;-1.6931,-5.9076,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.8826,-4.5027,0;3.1428,-6.2644,0;-3.3597,-5.2628,0;1.8674,-4.5027,0;.8674,-2.5027,0;.8674,-3.5027,0;1.589,-11.0278,0;4.4052,-4.001,0;3.4529,-5.3137,0;.8674,.5075,0;-2.365,-5.1607,0;.8674,-1.5027,0;.8674,-4.5027,0;-2.2666,-3.3824,0;-6.1766,-7.3008,0;-6.2285,-4.2471,0;3.5218,-9.2949,0;1.0497,-8.4885,0;-4.7364,-4.0994,0;3.9895,-7.8648,0;1.5153,-7.0578,0;-6.8468,-5.6188,0;-4.4734,-6.6865,0;3.2974,-3.2166,0;4.8129,-5.2958,0;-.6239,-5.9742,0;-.2897,-5.3949,0;-2.0976,-6.2016,0;-1.4428,-6.3404,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-.8308,-4.0054,0;3.6181,-6.4195,0;2.6674,-6.1094,0;-3.3087,-5.7602,0;-3.4108,-4.7655,0;1.8674,-5.0027,0;1.8674,-4.0027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3674,-3.5027,0;.3674,-3.5027,0;.5453,.8899,0;1.1895,.8899,0;.8674,-5.0027,0;

Duplicates CHEMBL101788_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p7.sdf

Formula	C₂₉H₃₆ClN₇O
MW	534.1
InChIKey	OAOZPXOXMVMQBZ-CQLCPFTKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.28
logP	1.96648
PSA	86.21
MR	161.458
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	421.87167
PM7_Total_Energy_ev	-5896.46818
PM7_Electronic_Energy_ev	-62987.76442
PM7_Dipole_Debye	25.35379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.268
PM7_LUMO_Energy_ev	-6.213
PM7_COSMO_Area_square_ang	503.3
PM7_COSMO_Volue_cubic_ang	670.56
PM7_Electron_Affinity_ev	6.213
PM7_Ionization_Energy_ev	14.268
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-10.2405
PM7_Electronigativity_ev	10.2405
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	13.018974581005587
OPENEYE_Name	(~{S})-[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-(2-piperazin-4-ium-1-ylethyl)ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CC[NH2+]CC5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCN1CC[NH2+]CC1
InChI	1/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2/p+2/fC29H36ClN7O/h32,35H/q+2
InChI_3D	1S/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2/p+2/t28-/m0/s1
AuxInfo	1/1/N:2,5,8,3,4,6,7,18,20,21,19,22,23,28,29,9,1,10,25,26,27,11,12,13,14,15,16,24,17,38,30,33,31,35,36,34,32,37/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;s18;;;s20;s21;s17s18;s13;s14;s16;;s28;t1;s10d11;s11s16s25;s20s21;s17s19s26;s22s23s28;s24s27s29;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s33;s36;/rC:1.8991,-10.0771,0;-5.9368,-4.6532,0;3.1882,-8.9224,0;1.5388,-8.3844,0;-4.9416,-4.5554,0;3.5,-7.9668,0;1.8505,-7.4288,0;-6.3492,-5.5699,0;-4.7669,-6.2817,0;3.4527,-3.6919,0;4.4079,-5.0026,0;2.2092,-9.1264,0;2.8327,-7.2151,0;-4.3545,-5.365,0;-5.7663,-6.3888,0;2.8674,-4.5027,0;-1.861,-4.2965,0;-.7788,-5.4988,0;-1.6931,-5.9076,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.8826,-4.5027,0;3.1428,-6.2644,0;-3.3597,-5.2628,0;1.8674,-4.5027,0;.8674,-2.5027,0;.8674,-3.5027,0;1.589,-11.0278,0;4.4052,-4.001,0;3.4529,-5.3137,0;.8674,.5075,0;-2.365,-5.1607,0;.8674,-1.5027,0;.8674,-4.5027,0;-2.2666,-3.3824,0;-6.1766,-7.3008,0;-6.2285,-4.2471,0;3.5218,-9.2949,0;1.0497,-8.4885,0;-4.7364,-4.0994,0;3.9895,-7.8648,0;1.5153,-7.0578,0;-6.8468,-5.6188,0;-4.4734,-6.6865,0;3.2974,-3.2166,0;4.8129,-5.2958,0;-.6239,-5.9742,0;-.2897,-5.3949,0;-2.0976,-6.2016,0;-1.4428,-6.3404,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-.8308,-4.0054,0;3.6181,-6.4195,0;2.6674,-6.1094,0;-3.3087,-5.7602,0;-3.4108,-4.7655,0;1.8674,-5.0027,0;1.8674,-4.0027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3674,-3.5027,0;.3674,-3.5027,0;.5453,.8899,0;1.1895,.8899,0;.8674,-5.0027,0;
Duplicates	CHEMBL101788_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p7.sdf