CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102730_p0 (2850)

Formula C₂₈H₃₃Cl₂N₃O

MW 498.49

InChIKey BDUFSRWYMLBPMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 6.4374

PSA 28.48

MR 150.9

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.37913

PM7_Total_Energy_ev -5272.53241

PM7_Electronic_Energy_ev -49739.98933

PM7_Dipole_Debye 5.12424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 511.88

PM7_COSMO_Volue_cubic_ang 593.46

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.650855239786856

OPENEYE_Name 3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-cyclohexylpiperazin-1-yl)propan-1-one

SMILES c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CCN(CC4)C5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)C1CCCCC1)c(n2C)c1ccc(cc1)Cl

InChI 1/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3

InChI_3D 1S/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3

AuxInfo 1/0/N:26,16,17,18,19,20,1,2,4,5,6,27,3,28,23,24,21,22,7,9,12,13,25,10,8,11,15,14,33,34,29,31,30,32/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;s16;s17;s18;;;s21;s22;s19s20;;s10;s15s27;s11s14s26;s15s21s22;s23s24s25;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;9.5114,-5.7424,0;8.5212,-5.8824,0;9.8905,-4.817,0;7.9039,-5.0891,0;9.2733,-4.0236,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;8.2768,-4.1556,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;10.0001,-5.8478,0;9.4934,-6.242,0;8.6757,-6.3579,0;8.0795,-6.1167,0;10.2262,-4.4464,0;10.3135,-5.0836,0;7.5693,-5.4606,0;7.4794,-4.8249,0;9.1216,-3.5472,0;9.7157,-3.7907,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;8.2963,-3.656,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL102730_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p0.sdf

Formula	C₂₈H₃₃Cl₂N₃O
MW	498.49
InChIKey	BDUFSRWYMLBPMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	6.4374
PSA	28.48
MR	150.9
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.37913
PM7_Total_Energy_ev	-5272.53241
PM7_Electronic_Energy_ev	-49739.98933
PM7_Dipole_Debye	5.12424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	511.88
PM7_COSMO_Volue_cubic_ang	593.46
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.650855239786856
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-(4-cyclohexylpiperazin-1-yl)propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CCN(CC4)C5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)C1CCCCC1)c(n2C)c1ccc(cc1)Cl
InChI	1/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3
InChI_3D	1S/C28H33Cl2N3O/c1-31-26-13-11-22(30)19-25(26)24(28(31)20-7-9-21(29)10-8-20)12-14-27(34)33-17-15-32(16-18-33)23-5-3-2-4-6-23/h7-11,13,19,23H,2-6,12,14-18H2,1H3
AuxInfo	1/0/N:26,16,17,18,19,20,1,2,4,5,6,27,3,28,23,24,21,22,7,9,12,13,25,10,8,11,15,14,33,34,29,31,30,32/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;s16;s17;s18;;;s21;s22;s19s20;;s10;s15s27;s11s14s26;s15s21s22;s23s24s25;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;9.5114,-5.7424,0;8.5212,-5.8824,0;9.8905,-4.817,0;7.9039,-5.0891,0;9.2733,-4.0236,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;8.2768,-4.1556,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;10.0001,-5.8478,0;9.4934,-6.242,0;8.6757,-6.3579,0;8.0795,-6.1167,0;10.2262,-4.4464,0;10.3135,-5.0836,0;7.5693,-5.4606,0;7.4794,-4.8249,0;9.1216,-3.5472,0;9.7157,-3.7907,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;8.2963,-3.656,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL102730_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102730_p0.sdf