CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104751_p7 (4946)

Formula C₂₃H₂₉ClN₃O₂

MW 414.95

InChIKey DRZUXCQSFDLIBG-MOTUYZILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.599

PSA 37.22

MR 128.745

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.02287

PM7_Total_Energy_ev -4625.72579

PM7_Electronic_Energy_ev -39909.09093

PM7_Dipole_Debye 7.62047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.137

PM7_LUMO_Energy_ev -3.665

PM7_COSMO_Area_square_ang 436.87

PM7_COSMO_Volue_cubic_ang 505.99

PM7_Electron_Affinity_ev 3.665

PM7_Ionization_Energy_ev 11.137

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -7.401

PM7_Electronigativity_ev 7.401

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 7.330674652034261

OPENEYE_Name 2-[4-[(5-chloro-2-methoxy-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(ccc4OC)Cl)C

Canonical_SMILES COc1ccc(cc1CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)Cl

InChI 1/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-14-20(24)7-8-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/fC23H29ClN3O2/h26H/q+1

InChI_3D 1S/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-14-20(24)7-8-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,4,6,5,15,16,17,18,14,7,22,23,19,8,9,12,10,11,13,29,25,26,24,27,28/E:(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;;;s15;s16;s14;s19;;s9;s13;s10s13s19;s15s16s22;s17s18s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.0818,10.5621,0;1.1959,11.037,0;.3762,9.5078,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;2.1105,9.5624,0;.3386,10.5122,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;3.8417,9.6171,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;2.9918,9.09,0;-.5428,10.9847,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.5071,10.825,0;1.1816,11.5368,0;-.0479,9.243,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;4.1052,9.1922,0;3.5781,10.042,0;4.2666,9.8806,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL104751_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104751_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104751_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104751_p7.sdf

Formula	C₂₃H₂₉ClN₃O₂
MW	414.95
InChIKey	DRZUXCQSFDLIBG-MOTUYZILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.599
PSA	37.22
MR	128.745
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.02287
PM7_Total_Energy_ev	-4625.72579
PM7_Electronic_Energy_ev	-39909.09093
PM7_Dipole_Debye	7.62047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.137
PM7_LUMO_Energy_ev	-3.665
PM7_COSMO_Area_square_ang	436.87
PM7_COSMO_Volue_cubic_ang	505.99
PM7_Electron_Affinity_ev	3.665
PM7_Ionization_Energy_ev	11.137
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-7.401
PM7_Electronigativity_ev	7.401
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	7.330674652034261
OPENEYE_Name	2-[4-[(5-chloro-2-methoxy-phenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4cc(ccc4OC)Cl)C
Canonical_SMILES	COc1ccc(cc1CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)Cl
InChI	1/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-14-20(24)7-8-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/fC23H29ClN3O2/h26H/q+1
InChI_3D	1S/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-14-20(24)7-8-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,4,6,5,15,16,17,18,14,7,22,23,19,8,9,12,10,11,13,29,25,26,24,27,28/E:(9,10)(11,12)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;;;s15;s16;s14;s19;;s9;s13;s10s13s19;s15s16s22;s17s18s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.0818,10.5621,0;1.1959,11.037,0;.3762,9.5078,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;2.1105,9.5624,0;.3386,10.5122,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;3.8417,9.6171,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;2.9918,9.09,0;-.5428,10.9847,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.5071,10.825,0;1.1816,11.5368,0;-.0479,9.243,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;4.1052,9.1922,0;3.5781,10.042,0;4.2666,9.8806,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL104751_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104751_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104751_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104751_p7.sdf