CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104160_s0_p7 (4301)

Formula C₂₅H₃₃ClN₃O

MW 427.01

InChIKey IHQUTAVKEAOLLM-JIRCCBTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

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 4.67

logP 4.9316

PSA 27.99

MR 136.712

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.58777

PM7_Total_Energy_ev -4630.77434

PM7_Electronic_Energy_ev -43135.77582

PM7_Dipole_Debye 7.77711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.705

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 445.1

PM7_COSMO_Volue_cubic_ang 541.47

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 11.705

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -7.7305

PM7_Electronigativity_ev 7.7305

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 7.518006069945905

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

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

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1c2ccccc2[C@H](CC1(C)C)C

InChI 1/C25H32ClN3O/c1-19-16-25(2,3)29(23-7-5-4-6-22(19)23)24(30)18-28-14-12-27(13-15-28)17-20-8-10-21(26)11-9-20/h4-11,19H,12-18H2,1-3H3/p+1/fC25H33ClN3O/h28H/q+1

InChI_3D 1S/C25H32ClN3O/c1-19-16-25(2,3)29(23-7-5-4-6-22(19)23)24(30)18-28-14-12-27(13-15-28)17-20-8-10-21(26)11-9-20/h4-11,19H,12-18H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:21,22,23,1,2,3,6,4,5,7,8,15,16,17,18,14,24,25,19,10,12,9,11,13,20,30,27,28,26,29/E:(2,3)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;;s15;s16;s9s14;s14;s19;s20;s20;s10;s13;s11s13s20;s15s16s24;s17s18s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/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;3.4805,-.0073,0;.5461,6.361,0;-1.0869,5.7756,0;.8853,5.4149,0;-.7477,4.8294,0;2.6039,-.5053,0;3.4848,1.0014,0;3.7207,-1.8526,0;3.8322,1.9391,0;5.2067,.6889,0;-.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;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;2.2806,-.8867,0;3.3357,-2.1717,0;4.1056,-1.5336,0;4.0397,-2.2376,0;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;5.296,1.1809,0;5.6986,.5997,0;5.1174,.197,0;-.3051,7.6468,0;-1.2465,7.3093,0;1.5018,3.3327,0;2.0043,4.1973,0;.0659,4.1757,0;

Duplicates CHEMBL104160_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p7.sdf

Formula	C₂₅H₃₃ClN₃O
MW	427.01
InChIKey	IHQUTAVKEAOLLM-JIRCCBTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
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	4.67
logP	4.9316
PSA	27.99
MR	136.712
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.58777
PM7_Total_Energy_ev	-4630.77434
PM7_Electronic_Energy_ev	-43135.77582
PM7_Dipole_Debye	7.77711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.705
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	445.1
PM7_COSMO_Volue_cubic_ang	541.47
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	11.705
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-7.7305
PM7_Electronigativity_ev	7.7305
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	7.518006069945905
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-[(4~{S})-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
SMILES	c1ccc2c(c1)C(CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl)(C)C)C
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1c2ccccc2[C@H](CC1(C)C)C
InChI	1/C25H32ClN3O/c1-19-16-25(2,3)29(23-7-5-4-6-22(19)23)24(30)18-28-14-12-27(13-15-28)17-20-8-10-21(26)11-9-20/h4-11,19H,12-18H2,1-3H3/p+1/fC25H33ClN3O/h28H/q+1
InChI_3D	1S/C25H32ClN3O/c1-19-16-25(2,3)29(23-7-5-4-6-22(19)23)24(30)18-28-14-12-27(13-15-28)17-20-8-10-21(26)11-9-20/h4-11,19H,12-18H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:21,22,23,1,2,3,6,4,5,7,8,15,16,17,18,14,24,25,19,10,12,9,11,13,20,30,27,28,26,29/E:(2,3)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;;s15;s16;s9s14;s14;s19;s20;s20;s10;s13;s11s13s20;s15s16s24;s17s18s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/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;3.4805,-.0073,0;.5461,6.361,0;-1.0869,5.7756,0;.8853,5.4149,0;-.7477,4.8294,0;2.6039,-.5053,0;3.4848,1.0014,0;3.7207,-1.8526,0;3.8322,1.9391,0;5.2067,.6889,0;-.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;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;2.2806,-.8867,0;3.3357,-2.1717,0;4.1056,-1.5336,0;4.0397,-2.2376,0;3.3633,2.1128,0;4.301,1.7655,0;4.0058,2.408,0;5.296,1.1809,0;5.6986,.5997,0;5.1174,.197,0;-.3051,7.6468,0;-1.2465,7.3093,0;1.5018,3.3327,0;2.0043,4.1973,0;.0659,4.1757,0;
Duplicates	CHEMBL104160_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p7.sdf