CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107351_p7 (7842)

Formula C₂₃H₂₉ClN₃O

MW 398.95

InChIKey QIYZNMOVNYQQHC-UOUZSGJNNA-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 141.65045

PM7_Total_Energy_ev -4330.87309

PM7_Electronic_Energy_ev -37852.62296

PM7_Dipole_Debye 7.30612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.536

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 416.6

PM7_COSMO_Volue_cubic_ang 496.88

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 11.536

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -7.5825

PM7_Electronigativity_ev 7.5825

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 7.271317345390161

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

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

Canonical_SMILES Clc1ccc(cc1)CN1C[C@H](C)[N@@H+](C[C@H]1C)CC(=O)N1CCc2c1cccc2

InChI 1/C23H28ClN3O/c1-17-14-26(16-23(28)27-12-11-20-5-3-4-6-22(20)27)18(2)13-25(17)15-19-7-9-21(24)10-8-19/h3-10,17-18H,11-16H2,1-2H3/p+1/fC23H29ClN3O/h26H/q+1

InChI_3D 1S/C23H28ClN3O/c1-17-14-26(16-23(28)27-12-11-20-5-3-4-6-22(20)27)18(2)13-25(17)15-19-7-9-21(24)10-8-19/h3-10,17-18H,11-16H2,1-2H3/p+1/t17-,18+/m1/s1

AuxInfo 1/1/N:21,20,1,2,3,6,4,5,7,8,14,15,16,17,22,23,19,18,10,9,12,11,13,28,25,26,24,27/E:(7,8)(9,10)/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;s16s19s22;s17s18s23;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;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;9.3902,7.5912,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.3062,3.5008,0;5.3198,3.773,0;6.6889,2.7076,0;5.9371,4.5662,0;8.2373,1.892,0;4.3911,5.3862,0;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;4.8953,3.5088,0;4.9853,4.1445,0;6.5372,2.2312,0;6.0915,5.0417,0;8.4703,2.3344,0;8.6796,1.6589,0;8.0042,1.4496,0;4.1568,4.9445,0;4.6254,5.8279,0;3.9494,5.6205,0;7.936,4.9083,0;7.1468,5.5225,0;3.877,2.965,0;4.0849,1.9868,0;5.7121,2.3401,0;

Duplicates CHEMBL107351_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107351_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107351_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107351_p7.sdf

Formula	C₂₃H₂₉ClN₃O
MW	398.95
InChIKey	QIYZNMOVNYQQHC-UOUZSGJNNA-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	141.65045
PM7_Total_Energy_ev	-4330.87309
PM7_Electronic_Energy_ev	-37852.62296
PM7_Dipole_Debye	7.30612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.536
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	416.6
PM7_COSMO_Volue_cubic_ang	496.88
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	11.536
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-7.5825
PM7_Electronigativity_ev	7.5825
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	7.271317345390161
OPENEYE_Name	2-[(1~{S},2~{S},4~{S},5~{R})-4-[(4-chlorophenyl)methyl]-2,5-dimethyl-piperazin-1-ium-1-yl]-1-indolin-1-yl-ethanone
SMILES	c1ccc2c(c1)CCN2C(=O)C[NH+]3CC(N(CC3C)Cc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)CN1C[C@H](C)[N@@H+](C[C@H]1C)CC(=O)N1CCc2c1cccc2
InChI	1/C23H28ClN3O/c1-17-14-26(16-23(28)27-12-11-20-5-3-4-6-22(20)27)18(2)13-25(17)15-19-7-9-21(24)10-8-19/h3-10,17-18H,11-16H2,1-2H3/p+1/fC23H29ClN3O/h26H/q+1
InChI_3D	1S/C23H28ClN3O/c1-17-14-26(16-23(28)27-12-11-20-5-3-4-6-22(20)27)18(2)13-25(17)15-19-7-9-21(24)10-8-19/h3-10,17-18H,11-16H2,1-2H3/p+1/t17-,18+/m1/s1
AuxInfo	1/1/N:21,20,1,2,3,6,4,5,7,8,14,15,16,17,22,23,19,18,10,9,12,11,13,28,25,26,24,27/E:(7,8)(9,10)/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;s16s19s22;s17s18s23;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;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;9.3902,7.5912,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.3062,3.5008,0;5.3198,3.773,0;6.6889,2.7076,0;5.9371,4.5662,0;8.2373,1.892,0;4.3911,5.3862,0;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;4.8953,3.5088,0;4.9853,4.1445,0;6.5372,2.2312,0;6.0915,5.0417,0;8.4703,2.3344,0;8.6796,1.6589,0;8.0042,1.4496,0;4.1568,4.9445,0;4.6254,5.8279,0;3.9494,5.6205,0;7.936,4.9083,0;7.1468,5.5225,0;3.877,2.965,0;4.0849,1.9868,0;5.7121,2.3401,0;
Duplicates	CHEMBL107351_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107351_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107351_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107351_p7.sdf