CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106440_p7 (6789)

Formula C₃₀H₃₁Cl₂N₄O₂

MW 550.51

InChIKey RVQWQAUTXDWGGP-IMBANJPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 6.0306

PSA 58.78

MR 163.775

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.12083

PM7_Total_Energy_ev -5965.83993

PM7_Electronic_Energy_ev -56005.7888

PM7_Dipole_Debye 17.12234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.286

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 554.72

PM7_COSMO_Volue_cubic_ang 647.93

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 10.286

PM7_Energy_Gap_ev 6.169

PM7_Global_Hardness_ev 3.0845

PM7_Global_Softness_ev 0.3242016534284325

PM7_Chemical_Potential_ev -7.2015

PM7_Electronigativity_ev 7.2015

PM7_Back_Donation_Energy_ev -0.771125

PM7_Electrophilicity_ev 8.406808599448857

OPENEYE_Name 2-[4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-1-ium-1-yl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)C[NH+]2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl

Canonical_SMILES O=C(Nc1ccccc1)C[NH+]1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C

InChI 1/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)/p+1/fC30H31Cl2N4O2/h33,35H/q+1

InChI_3D 1S/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)/p+1

AuxInfo 1/1/N:27,1,2,3,7,8,4,5,9,10,11,28,6,29,25,26,23,24,12,30,14,18,19,17,15,13,16,22,21,20,37,38,34,31,33,32,36,35/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;s15;s21s28;s22;s16s20s27;s21s23s24;s25s26s30;s17s22;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s33;/rC:11.6792,-.0784,0;11.649,-1.0779,0;10.8316,.4524,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;10.7624,-1.5515,0;9.945,-.0211,0;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;9.9059,-1.0255,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;8.9908,-2.4961,0;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;3.3117,-2.2146,0;8.1087,-2.9672,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;9.0238,-1.4967,0;2.9515,-3.9088,0;9.8398,-3.0244,0;7.2962,.5025,0;-.8653,-.5013,0;12.1202,.1572,0;12.0739,-1.3415,0;10.8489,.9521,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;10.7474,-2.0513,0;9.5212,.2443,0;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;2.8362,-2.3691,0;3.7873,-2.0602,0;8.3443,-3.4083,0;7.8731,-2.5262,0;8.5993,-1.2325,0;6.8722,-4.1863,0;

Duplicates CHEMBL106440_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p7.sdf

Formula	C₃₀H₃₁Cl₂N₄O₂
MW	550.51
InChIKey	RVQWQAUTXDWGGP-IMBANJPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	6.0306
PSA	58.78
MR	163.775
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.12083
PM7_Total_Energy_ev	-5965.83993
PM7_Electronic_Energy_ev	-56005.7888
PM7_Dipole_Debye	17.12234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.286
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	554.72
PM7_COSMO_Volue_cubic_ang	647.93
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	10.286
PM7_Energy_Gap_ev	6.169
PM7_Global_Hardness_ev	3.0845
PM7_Global_Softness_ev	0.3242016534284325
PM7_Chemical_Potential_ev	-7.2015
PM7_Electronigativity_ev	7.2015
PM7_Back_Donation_Energy_ev	-0.771125
PM7_Electrophilicity_ev	8.406808599448857
OPENEYE_Name	2-[4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-1-ium-1-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)C[NH+]2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl
Canonical_SMILES	O=C(Nc1ccccc1)C[NH+]1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C
InChI	1/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)/p+1/fC30H31Cl2N4O2/h33,35H/q+1
InChI_3D	1S/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)/p+1
AuxInfo	1/1/N:27,1,2,3,7,8,4,5,9,10,11,28,6,29,25,26,23,24,12,30,14,18,19,17,15,13,16,22,21,20,37,38,34,31,33,32,36,35/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;s15;s21s28;s22;s16s20s27;s21s23s24;s25s26s30;s17s22;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s33;/rC:11.6792,-.0784,0;11.649,-1.0779,0;10.8316,.4524,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;10.7624,-1.5515,0;9.945,-.0211,0;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;9.9059,-1.0255,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;8.9908,-2.4961,0;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;3.3117,-2.2146,0;8.1087,-2.9672,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;9.0238,-1.4967,0;2.9515,-3.9088,0;9.8398,-3.0244,0;7.2962,.5025,0;-.8653,-.5013,0;12.1202,.1572,0;12.0739,-1.3415,0;10.8489,.9521,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;10.7474,-2.0513,0;9.5212,.2443,0;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;2.8362,-2.3691,0;3.7873,-2.0602,0;8.3443,-3.4083,0;7.8731,-2.5262,0;8.5993,-1.2325,0;6.8722,-4.1863,0;
Duplicates	CHEMBL106440_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p7.sdf