CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106897_s0_p7 (7322)

Formula C₂₃H₂₉ClN₃O

MW 398.95

InChIKey UFBREGGYAJBGQB-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 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 3.86

logP 3.9805

PSA 27.99

MR 127.06

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.84975

PM7_Total_Energy_ev -4330.75487

PM7_Electronic_Energy_ev -37504.11674

PM7_Dipole_Debye 9.84226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.503

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 420.05

PM7_COSMO_Volue_cubic_ang 493.05

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 11.503

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -7.643

PM7_Electronigativity_ev 7.643

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 7.5667680051813475

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

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

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)CCc2c1cccc2

InChI 1/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3/p+1/fC23H29ClN3O/h26H/q+1

InChI_3D 1S/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:21,1,2,3,6,15,4,5,14,7,8,16,17,18,19,22,23,20,10,9,12,11,13,28,25,26,24,27/E:(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s15;s20;s10;s13;s11s13s20;s16s17s22;s18s19s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;-2.0978,8.5949,0;-.4645,9.1804,0;.8707,1.5185,0;-2.437,9.5412,0;-.8038,10.1267,0;1.7371,0,0;-1.1133,8.4194,0;1.7414,1.0089,0;-1.7917,10.3118,0;2.6176,3.2625,0;2.6039,-.5053,0;3.4805,-.0073,0;.5461,6.361,0;-1.0869,5.7756,0;.8853,5.4149,0;-.7477,4.8294,0;3.4848,1.0014,0;3.8322,1.9391,0;-.7758,7.478,0;1.753,3.765,0;2.6125,1.5125,0;-.4383,6.5367,0;.24,4.6444,0;3.4851,3.76,0;-2.1292,11.2532,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-2.4205,8.213,0;.0273,9.0905,0;.8707,2.0185,0;-2.9292,9.6289,0;-.4794,10.5072,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;.5476,6.861,0;1.0388,6.4459,0;-1.5214,5.5281,0;-1.4057,6.1607,0;1.319,5.6636,0;1.2063,5.0315,0;-.7521,4.3295,0;-1.2407,4.7459,0;3.9768,.9121,0;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;-.3051,7.6468,0;-1.2465,7.3093,0;1.5018,3.3327,0;2.0043,4.1973,0;.0659,4.1757,0;

Duplicates CHEMBL106897_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p7.sdf

Formula	C₂₃H₂₉ClN₃O
MW	398.95
InChIKey	UFBREGGYAJBGQB-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	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	3.86
logP	3.9805
PSA	27.99
MR	127.06
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.84975
PM7_Total_Energy_ev	-4330.75487
PM7_Electronic_Energy_ev	-37504.11674
PM7_Dipole_Debye	9.84226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.503
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	420.05
PM7_COSMO_Volue_cubic_ang	493.05
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	11.503
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-7.643
PM7_Electronigativity_ev	7.643
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	7.5667680051813475
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CCC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)CCc2c1cccc2
InChI	1/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3/p+1/fC23H29ClN3O/h26H/q+1
InChI_3D	1S/C23H28ClN3O/c1-18-6-9-20-4-2-3-5-22(20)27(18)23(28)17-26-14-12-25(13-15-26)16-19-7-10-21(24)11-8-19/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:21,1,2,3,6,15,4,5,14,7,8,16,17,18,19,22,23,20,10,9,12,11,13,28,25,26,24,27/E:(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s15;s20;s10;s13;s11s13s20;s16s17s22;s18s19s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;-2.0978,8.5949,0;-.4645,9.1804,0;.8707,1.5185,0;-2.437,9.5412,0;-.8038,10.1267,0;1.7371,0,0;-1.1133,8.4194,0;1.7414,1.0089,0;-1.7917,10.3118,0;2.6176,3.2625,0;2.6039,-.5053,0;3.4805,-.0073,0;.5461,6.361,0;-1.0869,5.7756,0;.8853,5.4149,0;-.7477,4.8294,0;3.4848,1.0014,0;3.8322,1.9391,0;-.7758,7.478,0;1.753,3.765,0;2.6125,1.5125,0;-.4383,6.5367,0;.24,4.6444,0;3.4851,3.76,0;-2.1292,11.2532,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-2.4205,8.213,0;.0273,9.0905,0;.8707,2.0185,0;-2.9292,9.6289,0;-.4794,10.5072,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;.5476,6.861,0;1.0388,6.4459,0;-1.5214,5.5281,0;-1.4057,6.1607,0;1.319,5.6636,0;1.2063,5.0315,0;-.7521,4.3295,0;-1.2407,4.7459,0;3.9768,.9121,0;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;-.3051,7.6468,0;-1.2465,7.3093,0;1.5018,3.3327,0;2.0043,4.1973,0;.0659,4.1757,0;
Duplicates	CHEMBL106897_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106897_s0_p7.sdf