CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104756_p7 (4951)

Formula C₂₃H₂₉ClN₃O

MW 398.95

InChIKey TTZNELRVLAJFTQ-HEMZWHLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 3.89

logP 3.9789

PSA 27.99

MR 127.06

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.03199

PM7_Total_Energy_ev -4330.7496

PM7_Electronic_Energy_ev -38073.53383

PM7_Dipole_Debye 14.80168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.592

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 419.22

PM7_COSMO_Volue_cubic_ang 492.22

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 10.592

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -7.1945

PM7_Electronigativity_ev 7.1945

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 7.617487895511405

OPENEYE_Name 2-[(3~{S},5~{R})-4-[(4-chlorophenyl)methyl]-3,5-dimethyl-piperazin-4-ium-1-yl]-1-indolin-1-yl-ethanone

SMILES c1ccc2c(c1)CCN2C(=O)CN3CC([NH+](C(C3)C)Cc4ccc(cc4)Cl)C

Canonical_SMILES Clc1ccc(cc1)C[N@@H+]1[C@@H](C)CN(C[C@H]1C)CC(=O)N1CCc2c1cccc2

InChI 1/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3/p+1/fC23H29ClN3O/h27H/q+1

InChI_3D 1S/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3/p+1/t17-,18+

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,7,8,14,15,16,17,22,23,18,19,10,9,12,11,13,28,25,24,26,27/E:(1,2)(7,8)(9,10)(13,14)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s18;s19;s10;s13;s11s13s15;s16s17s23;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.0793,8.5224,0;-.6547,8.4652,0;.868,1.5138,0;1.0462,9.5271,0;-.6879,9.4699,0;1.736,-.0012,0;.2287,7.9966,0;1.736,1.0058,0;.1624,10.0059,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;1.9762,4.7044,0;.687,3.5436,0;1.3036,5.4514,0;.0144,4.2905,0;2.7895,6.3759,0;-1.5339,5.1061,0;.2617,6.9971,0;2.3337,3.0111,0;2.6938,1.3169,0;1.6645,3.7542,0;.3194,5.2481,0;3.981,2.4759,0;.1294,11.0054,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.52,8.2862,0;-1.0789,8.2004,0;.868,2.0138,0;1.4715,9.79,0;-1.1296,9.7041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.4172,4.4689,0;2.2843,5.0982,0;.2632,3.2782,0;.8751,3.0804,0;1.1181,5.9157,0;-.2927,3.8959,0;3.0536,5.9513,0;2.5253,6.8004,0;3.214,6.64,0;-1.3009,5.5485,0;-1.7669,4.6638,0;-1.9763,5.3392,0;-.238,6.9806,0;.7614,7.0136,0;2.7052,3.3457,0;1.9621,2.6765,0;-.1758,5.3167,0;

Duplicates CHEMBL104756_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p7.sdf

Formula	C₂₃H₂₉ClN₃O
MW	398.95
InChIKey	TTZNELRVLAJFTQ-HEMZWHLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	3.89
logP	3.9789
PSA	27.99
MR	127.06
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.03199
PM7_Total_Energy_ev	-4330.7496
PM7_Electronic_Energy_ev	-38073.53383
PM7_Dipole_Debye	14.80168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.592
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	419.22
PM7_COSMO_Volue_cubic_ang	492.22
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	10.592
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-7.1945
PM7_Electronigativity_ev	7.1945
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	7.617487895511405
OPENEYE_Name	2-[(3~{S},5~{R})-4-[(4-chlorophenyl)methyl]-3,5-dimethyl-piperazin-4-ium-1-yl]-1-indolin-1-yl-ethanone
SMILES	c1ccc2c(c1)CCN2C(=O)CN3CC([NH+](C(C3)C)Cc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)C[N@@H+]1[C@@H](C)CN(C[C@H]1C)CC(=O)N1CCc2c1cccc2
InChI	1/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3/p+1/fC23H29ClN3O/h27H/q+1
InChI_3D	1S/C23H28ClN3O/c1-17-13-25(14-18(2)27(17)15-19-7-9-21(24)10-8-19)16-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3/p+1/t17-,18+
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,7,8,14,15,16,17,22,23,18,19,10,9,12,11,13,28,25,24,26,27/E:(1,2)(7,8)(9,10)(13,14)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s18;s19;s10;s13;s11s13s15;s16s17s23;s18s19s22;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;1.0793,8.5224,0;-.6547,8.4652,0;.868,1.5138,0;1.0462,9.5271,0;-.6879,9.4699,0;1.736,-.0012,0;.2287,7.9966,0;1.736,1.0058,0;.1624,10.0059,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;1.9762,4.7044,0;.687,3.5436,0;1.3036,5.4514,0;.0144,4.2905,0;2.7895,6.3759,0;-1.5339,5.1061,0;.2617,6.9971,0;2.3337,3.0111,0;2.6938,1.3169,0;1.6645,3.7542,0;.3194,5.2481,0;3.981,2.4759,0;.1294,11.0054,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.52,8.2862,0;-1.0789,8.2004,0;.868,2.0138,0;1.4715,9.79,0;-1.1296,9.7041,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.4172,4.4689,0;2.2843,5.0982,0;.2632,3.2782,0;.8751,3.0804,0;1.1181,5.9157,0;-.2927,3.8959,0;3.0536,5.9513,0;2.5253,6.8004,0;3.214,6.64,0;-1.3009,5.5485,0;-1.7669,4.6638,0;-1.9763,5.3392,0;-.238,6.9806,0;.7614,7.0136,0;2.7052,3.3457,0;1.9621,2.6765,0;-.1758,5.3167,0;
Duplicates	CHEMBL104756_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104756_p7.sdf