CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107384_s0_p7 (7882)

Formula C₂₄H₃₁ClN₃O

MW 412.98

InChIKey WIDARYDIQORZIK-CLEDOKLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.3255

PSA 27.99

MR 131.75

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.91429

PM7_Total_Energy_ev -4480.8172

PM7_Electronic_Energy_ev -39798.73677

PM7_Dipole_Debye 5.05906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.482

PM7_LUMO_Energy_ev -3.749

PM7_COSMO_Area_square_ang 436.63

PM7_COSMO_Volue_cubic_ang 517.7

PM7_Electron_Affinity_ev 3.749

PM7_Ionization_Energy_ev 11.482

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -7.6155

PM7_Electronigativity_ev 7.6155

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 7.499785367903789

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2,3,3-trimethylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)C(C(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)C)(C)C

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1c2ccccc2C([C@H]1C)(C)C

InChI 1/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3/p+1/fC24H31ClN3O/h27H/q+1

InChI_3D 1S/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,6,4,5,7,8,14,15,16,17,23,24,18,10,12,9,11,13,19,29,26,27,25,28/E:(2,3)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;s14;s15;;s9s18;s18;s19;s19;s10;s13;s11s13s18;s14s15s23;s16s17s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1958,11.0422,0;3.2346,2.9813,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;2.6938,-.3125,0;4.0289,1.1715,0;4.2093,-1.1876,0;2.287,-1.226,0;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;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;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;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;1.8302,-1.0226,0;2.7438,-1.4294,0;2.0836,-1.6828,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL107384_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p7.sdf

Formula	C₂₄H₃₁ClN₃O
MW	412.98
InChIKey	WIDARYDIQORZIK-CLEDOKLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.3255
PSA	27.99
MR	131.75
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.91429
PM7_Total_Energy_ev	-4480.8172
PM7_Electronic_Energy_ev	-39798.73677
PM7_Dipole_Debye	5.05906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.482
PM7_LUMO_Energy_ev	-3.749
PM7_COSMO_Area_square_ang	436.63
PM7_COSMO_Volue_cubic_ang	517.7
PM7_Electron_Affinity_ev	3.749
PM7_Ionization_Energy_ev	11.482
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-7.6155
PM7_Electronigativity_ev	7.6155
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	7.499785367903789
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2,3,3-trimethylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)C(C(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)C)(C)C
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1c2ccccc2C([C@H]1C)(C)C
InChI	1/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3/p+1/fC24H31ClN3O/h27H/q+1
InChI_3D	1S/C24H30ClN3O/c1-18-24(2,3)21-6-4-5-7-22(21)28(18)23(29)17-27-14-12-26(13-15-27)16-19-8-10-20(25)11-9-19/h4-11,18H,12-17H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,6,4,5,7,8,14,15,16,17,23,24,18,10,12,9,11,13,19,29,26,27,25,28/E:(2,3)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;s14;s15;;s9s18;s18;s19;s19;s10;s13;s11s13s18;s14s15s23;s16s17s24;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1958,11.0422,0;3.2346,2.9813,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;2.6938,-.3125,0;4.0289,1.1715,0;4.2093,-1.1876,0;2.287,-1.226,0;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;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;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;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;1.8302,-1.0226,0;2.7438,-1.4294,0;2.0836,-1.6828,0;1.7949,8.0499,0;.7954,8.0169,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL107384_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107384_s0_p7.sdf