CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104138 (4275)

Formula C₂₃H₂₉ClN₃O

MW 398.95

InChIKey IZWDJSXJHNPRDP-UHFFFAOYNA-N

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 1

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 0

XLogP3 0

XLogP 3.51

logP 3.5417

PSA 23.55

MR 127.154

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.58203

PM7_Total_Energy_ev -4330.4407

PM7_Electronic_Energy_ev -37848.31836

PM7_Dipole_Debye 11.9777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 419.72

PM7_COSMO_Volue_cubic_ang 493.5

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -7.597

PM7_Electronigativity_ev 7.597

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 7.624096301188904

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

SMILES c1ccc2c(c1)CCN2C(=O)C[N+]3(CCN(CC3C)Cc4ccc(cc4)Cl)C

Canonical_SMILES Clc1ccc(cc1)CN1CC[N@@+]([C@@H](C1)C)(C)CC(=O)N1CCc2c1cccc2

InChI 1/C23H29ClN3O/c1-18-15-25(16-19-7-9-21(24)10-8-19)13-14-27(18,2)17-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,18H,11-17H2,1-2H3/q+1

InChI_3D 1S/C23H29ClN3O/c1-18-15-25(16-19-7-9-21(24)10-8-19)13-14-27(18,2)17-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,18H,11-17H2,1-2H3/q+1/t18-,27+/m1/s1

AuxInfo 1/0/N:20,21,1,2,3,6,4,5,7,8,14,15,16,18,17,22,23,19,10,9,12,11,13,28,25,24,26,27/E:(7,8)(9,10)/CRV:27+1/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s19;;s10;s13;s11s13s15;s16s17s22;s18s19s21s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;7.7764,6.93,0;9.1457,5.8645,0;.868,1.5138,0;8.3937,7.7233,0;9.763,6.6578,0;1.736,-.0012,0;8.1555,6.0046,0;1.736,1.0058,0;9.3901,7.5912,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.3062,3.5008,0;5.9371,4.5662,0;6.6889,2.7076,0;5.3198,3.773,0;4.1488,5.0735,0;5.7605,1.0911,0;7.5414,5.2154,0;3.981,2.4759,0;2.6938,1.3169,0;6.9272,4.4262,0;5.6927,2.8397,0;2.3337,3.0111,0;10.0043,8.3804,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.281,6.9979,0;9.3332,5.401,0;.868,2.0138,0;8.2042,8.186,0;10.2581,6.5877,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.7292,3.7674,0;7.6418,3.1302,0;5.4954,4.8005,0;6.0915,5.0417,0;7.1313,2.4745,0;6.5372,2.2312,0;4.8953,3.5088,0;3.7773,4.7389,0;4.5204,5.408,0;3.8143,5.445,0;6.2602,1.1104,0;5.2609,1.0717,0;5.7799,.5914,0;7.936,4.9083,0;7.1468,5.5225,0;4.0849,1.9868,0;3.877,2.965,0;

Duplicates CHEMBL104138

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104138.sdf

Formula	C₂₃H₂₉ClN₃O
MW	398.95
InChIKey	IZWDJSXJHNPRDP-UHFFFAOYNA-N
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	1
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	0
XLogP3	0
XLogP	3.51
logP	3.5417
PSA	23.55
MR	127.154
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.58203
PM7_Total_Energy_ev	-4330.4407
PM7_Electronic_Energy_ev	-37848.31836
PM7_Dipole_Debye	11.9777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	419.72
PM7_COSMO_Volue_cubic_ang	493.5
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-7.597
PM7_Electronigativity_ev	7.597
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	7.624096301188904
OPENEYE_Name	2-[(1~{S},2~{R},4~{R})-4-[(4-chlorophenyl)methyl]-1,2-dimethyl-piperazin-1-ium-1-yl]-1-indolin-1-yl-ethanone
SMILES	c1ccc2c(c1)CCN2C(=O)C[N+]3(CCN(CC3C)Cc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)CN1CC[N@@+]([C@@H](C1)C)(C)CC(=O)N1CCc2c1cccc2
InChI	1/C23H29ClN3O/c1-18-15-25(16-19-7-9-21(24)10-8-19)13-14-27(18,2)17-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,18H,11-17H2,1-2H3/q+1
InChI_3D	1S/C23H29ClN3O/c1-18-15-25(16-19-7-9-21(24)10-8-19)13-14-27(18,2)17-23(28)26-12-11-20-5-3-4-6-22(20)26/h3-10,18H,11-17H2,1-2H3/q+1/t18-,27+/m1/s1
AuxInfo	1/0/N:20,21,1,2,3,6,4,5,7,8,14,15,16,18,17,22,23,19,10,9,12,11,13,28,25,24,26,27/E:(7,8)(9,10)/CRV:27+1/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s19;;s10;s13;s11s13s15;s16s17s22;s18s19s21s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;7.7764,6.93,0;9.1457,5.8645,0;.868,1.5138,0;8.3937,7.7233,0;9.763,6.6578,0;1.736,-.0012,0;8.1555,6.0046,0;1.736,1.0058,0;9.3901,7.5912,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.3062,3.5008,0;5.9371,4.5662,0;6.6889,2.7076,0;5.3198,3.773,0;4.1488,5.0735,0;5.7605,1.0911,0;7.5414,5.2154,0;3.981,2.4759,0;2.6938,1.3169,0;6.9272,4.4262,0;5.6927,2.8397,0;2.3337,3.0111,0;10.0043,8.3804,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.281,6.9979,0;9.3332,5.401,0;.868,2.0138,0;8.2042,8.186,0;10.2581,6.5877,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.7292,3.7674,0;7.6418,3.1302,0;5.4954,4.8005,0;6.0915,5.0417,0;7.1313,2.4745,0;6.5372,2.2312,0;4.8953,3.5088,0;3.7773,4.7389,0;4.5204,5.408,0;3.8143,5.445,0;6.2602,1.1104,0;5.2609,1.0717,0;5.7799,.5914,0;7.936,4.9083,0;7.1468,5.5225,0;4.0849,1.9868,0;3.877,2.965,0;
Duplicates	CHEMBL104138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104138.sdf