CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104160_s0_p0 (4300)

Formula C₂₅H₃₂ClN₃O

MW 426

InChIKey IHQUTAVKEAOLLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.7174

PSA 26.79

MR 135.749

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.76504

PM7_Total_Energy_ev -4623.20448

PM7_Electronic_Energy_ev -42854.43047

PM7_Dipole_Debye 2.82766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 442.18

PM7_COSMO_Volue_cubic_ang 537.5

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.2917448611931484

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

SMILES c1ccc2c(c1)C(CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)(C)C)C

Canonical_SMILES Clc1ccc(cc1)CN1CCN(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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;.8707,-.4993,0;-2.5728,7.2828,0;-3.4447,5.7827,0;.8707,1.5185,0;-3.4419,7.7879,0;-4.3137,6.2879,0;1.7371,0,0;-2.5786,6.2827,0;1.7414,1.0089,0;-4.3167,7.293,0;2.6176,3.2625,0;3.4805,-.0073,0;-.8552,4.2777,0;.0166,5.7776,0;.0138,3.7726,0;.8856,5.2725,0;2.6039,-.5053,0;3.4848,1.0014,0;3.7207,-1.8526,0;3.8322,1.9391,0;5.2067,.6889,0;-1.714,5.7802,0;1.753,3.765,0;2.6125,1.5125,0;-.8495,5.2777,0;.8885,4.2675,0;3.4851,3.76,0;-5.1813,7.7955,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-2.1387,7.5309,0;-3.4454,5.2827,0;.8707,2.0185,0;-3.4389,8.2879,0;-4.7467,6.0379,0;3.9733,.077,0;3.6487,-.4782,0;-1.3471,4.3669,0;-1.028,3.8085,0;.3388,6.16,0;-.3044,6.1609,0;-.3094,3.3912,0;.3326,3.3875,0;1.3781,5.1861,0;1.0571,5.7422,0;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;-1.9653,5.3479,0;-1.4628,6.2125,0;2.0043,4.1973,0;1.5018,3.3327,0;

Duplicates CHEMBL104160_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p0.sdf

Formula	C₂₅H₃₂ClN₃O
MW	426
InChIKey	IHQUTAVKEAOLLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.7174
PSA	26.79
MR	135.749
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.76504
PM7_Total_Energy_ev	-4623.20448
PM7_Electronic_Energy_ev	-42854.43047
PM7_Dipole_Debye	2.82766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	442.18
PM7_COSMO_Volue_cubic_ang	537.5
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.2917448611931484
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[(4~{S})-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
SMILES	c1ccc2c(c1)C(CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)Cl)(C)C)C
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;.8707,-.4993,0;-2.5728,7.2828,0;-3.4447,5.7827,0;.8707,1.5185,0;-3.4419,7.7879,0;-4.3137,6.2879,0;1.7371,0,0;-2.5786,6.2827,0;1.7414,1.0089,0;-4.3167,7.293,0;2.6176,3.2625,0;3.4805,-.0073,0;-.8552,4.2777,0;.0166,5.7776,0;.0138,3.7726,0;.8856,5.2725,0;2.6039,-.5053,0;3.4848,1.0014,0;3.7207,-1.8526,0;3.8322,1.9391,0;5.2067,.6889,0;-1.714,5.7802,0;1.753,3.765,0;2.6125,1.5125,0;-.8495,5.2777,0;.8885,4.2675,0;3.4851,3.76,0;-5.1813,7.7955,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;-2.1387,7.5309,0;-3.4454,5.2827,0;.8707,2.0185,0;-3.4389,8.2879,0;-4.7467,6.0379,0;3.9733,.077,0;3.6487,-.4782,0;-1.3471,4.3669,0;-1.028,3.8085,0;.3388,6.16,0;-.3044,6.1609,0;-.3094,3.3912,0;.3326,3.3875,0;1.3781,5.1861,0;1.0571,5.7422,0;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;-1.9653,5.3479,0;-1.4628,6.2125,0;2.0043,4.1973,0;1.5018,3.3327,0;
Duplicates	CHEMBL104160_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104160_s0_p0.sdf