CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103367_p0 (3472)

Formula C₂₉H₂₉Cl₂N₃O

MW 506.47

InChIKey YAKMMNSOJKYUEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

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 2

XLogP3 0

XLogP 6.01

logP 6.3049

PSA 28.48

MR 153.466

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.66137

PM7_Total_Energy_ev -5340.57538

PM7_Electronic_Energy_ev -49309.8576

PM7_Dipole_Debye 5.34451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 516.69

PM7_COSMO_Volue_cubic_ang 603.33

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.6692021634310366

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

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl

InChI 1/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3

InChI_3D 1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3

AuxInfo 1/0/N:26,1,2,3,6,7,4,5,9,10,11,27,8,29,24,25,22,23,12,28,15,14,18,19,16,13,17,21,20,34,35,30,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;s22;s23;;s16;s15;s21s27;s17s20s26;s21s22s23;s24s25s28;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:10.4878,-4.6257,0;9.8208,-5.3708,0;10.1816,-3.6737,0;4.7832,1.3699,0;4.7834,-.3651,0;8.8376,-5.1617,0;9.1984,-3.4647,0;.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;8.5214,-4.2076,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;3.0028,2.268,0;3.0028,-1.2636,0;7.5432,-3.9997,0;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;10.9769,-4.7297,0;9.976,-5.8461,0;10.5167,-3.3027,0;4.5326,1.8025,0;4.5327,-.7978,0;8.5041,-5.5343,0;9.0453,-2.9887,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;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;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;7.4393,-4.4887,0;7.6472,-3.5106,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL103367_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p0.sdf

Formula	C₂₉H₂₉Cl₂N₃O
MW	506.47
InChIKey	YAKMMNSOJKYUEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
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	2
XLogP3	0
XLogP	6.01
logP	6.3049
PSA	28.48
MR	153.466
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.66137
PM7_Total_Energy_ev	-5340.57538
PM7_Electronic_Energy_ev	-49309.8576
PM7_Dipole_Debye	5.34451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	516.69
PM7_COSMO_Volue_cubic_ang	603.33
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.6692021634310366
OPENEYE_Name	1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propan-1-one
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl
InChI	1/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3
InChI_3D	1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3
AuxInfo	1/0/N:26,1,2,3,6,7,4,5,9,10,11,27,8,29,24,25,22,23,12,28,15,14,18,19,16,13,17,21,20,34,35,30,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;s22;s23;;s16;s15;s21s27;s17s20s26;s21s22s23;s24s25s28;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:10.4878,-4.6257,0;9.8208,-5.3708,0;10.1816,-3.6737,0;4.7832,1.3699,0;4.7834,-.3651,0;8.8376,-5.1617,0;9.1984,-3.4647,0;.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;8.5214,-4.2076,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;3.0028,2.268,0;3.0028,-1.2636,0;7.5432,-3.9997,0;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;10.9769,-4.7297,0;9.976,-5.8461,0;10.5167,-3.3027,0;4.5326,1.8025,0;4.5327,-.7978,0;8.5041,-5.5343,0;9.0453,-2.9887,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;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;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;7.4393,-4.4887,0;7.6472,-3.5106,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL103367_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p0.sdf