CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106169_p0 (6476)

Formula C₂₄H₃₁N₃O

MW 377.53

InChIKey YIILQFFSXRRLJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

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 3.4

logP 3.2852

PSA 26.79

MR 126.053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.35636

PM7_Total_Energy_ev -4219.87942

PM7_Electronic_Energy_ev -36884.54326

PM7_Dipole_Debye 4.38877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 422.96

PM7_COSMO_Volue_cubic_ang 491.79

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.2025

PM7_Electronigativity_ev 4.2025

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.019092974734195

OPENEYE_Name 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

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

Canonical_SMILES CCc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2

InChI 1/C24H31N3O/c1-3-20-8-10-21(11-9-20)17-25-12-14-26(15-13-25)18-24(28)27-19(2)16-22-6-4-5-7-23(22)27/h4-11,19H,3,12-18H2,1-2H3

InChI_3D 1S/C24H31N3O/c1-3-20-8-10-21(11-9-20)17-25-12-14-26(15-13-25)18-24(28)27-19(2)16-22-6-4-5-7-23(22)27/h4-11,19H,3,12-18H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:21,20,22,1,2,3,8,4,5,6,7,15,16,17,18,14,23,24,19,10,11,9,12,13,26,27,25,28/E:(8,9)(10,11)(12,13)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s19;;s10s21;s11;s13;s12s13s19;s15s16s23;s17s18s24;d13;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;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;-2.6759,7.2782,0;-1.3865,8.4391,0;-2.0032,6.5312,0;-.7139,7.6921,0;.868,1.5138,0;1.736,-.0012,0;-2.3641,8.2284,0;-1.0189,6.7344,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;.0078,4.2979,0;1.297,5.4587,0;.6803,3.551,0;1.9695,4.7118,0;3.2858,.5023,0;4.0289,1.1715,0;-3.7024,9.7146,0;-3.0332,8.9715,0;-.3497,5.9912,0;2.3337,3.0111,0;2.6938,1.3169,0;.3194,5.2481,0;1.6645,3.7542,0;3.981,2.4759,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-3.1651,7.1749,0;-1.2327,8.9149,0;-2.1592,6.0561,0;-.2251,7.7975,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.4333,4.5334,0;-.3004,3.9042,0;1.7208,5.7241,0;1.1088,5.922,0;.2558,3.2868,0;.8659,3.0867,0;2.4119,4.4788,0;2.2766,5.1064,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.3308,10.0492,0;-4.0739,9.3801,0;-4.0369,10.0862,0;-2.6617,9.3061,0;-3.4048,8.6369,0;-.7213,5.6567,0;.0219,6.3258,0;2.7052,3.3457,0;1.9621,2.6765,0;

Duplicates CHEMBL106169_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p0.sdf

Formula	C₂₄H₃₁N₃O
MW	377.53
InChIKey	YIILQFFSXRRLJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
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	3.4
logP	3.2852
PSA	26.79
MR	126.053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.35636
PM7_Total_Energy_ev	-4219.87942
PM7_Electronic_Energy_ev	-36884.54326
PM7_Dipole_Debye	4.38877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	422.96
PM7_COSMO_Volue_cubic_ang	491.79
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.2025
PM7_Electronigativity_ev	4.2025
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.019092974734195
OPENEYE_Name	2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)CC)C
Canonical_SMILES	CCc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2
InChI	1/C24H31N3O/c1-3-20-8-10-21(11-9-20)17-25-12-14-26(15-13-25)18-24(28)27-19(2)16-22-6-4-5-7-23(22)27/h4-11,19H,3,12-18H2,1-2H3
InChI_3D	1S/C24H31N3O/c1-3-20-8-10-21(11-9-20)17-25-12-14-26(15-13-25)18-24(28)27-19(2)16-22-6-4-5-7-23(22)27/h4-11,19H,3,12-18H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:21,20,22,1,2,3,8,4,5,6,7,15,16,17,18,14,23,24,19,10,11,9,12,13,26,27,25,28/E:(8,9)(10,11)(12,13)(14,15)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s19;;s10s21;s11;s13;s12s13s19;s15s16s23;s17s18s24;d13;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;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;-2.6759,7.2782,0;-1.3865,8.4391,0;-2.0032,6.5312,0;-.7139,7.6921,0;.868,1.5138,0;1.736,-.0012,0;-2.3641,8.2284,0;-1.0189,6.7344,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;.0078,4.2979,0;1.297,5.4587,0;.6803,3.551,0;1.9695,4.7118,0;3.2858,.5023,0;4.0289,1.1715,0;-3.7024,9.7146,0;-3.0332,8.9715,0;-.3497,5.9912,0;2.3337,3.0111,0;2.6938,1.3169,0;.3194,5.2481,0;1.6645,3.7542,0;3.981,2.4759,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-3.1651,7.1749,0;-1.2327,8.9149,0;-2.1592,6.0561,0;-.2251,7.7975,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.4333,4.5334,0;-.3004,3.9042,0;1.7208,5.7241,0;1.1088,5.922,0;.2558,3.2868,0;.8659,3.0867,0;2.4119,4.4788,0;2.2766,5.1064,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.3308,10.0492,0;-4.0739,9.3801,0;-4.0369,10.0862,0;-2.6617,9.3061,0;-3.4048,8.6369,0;-.7213,5.6567,0;.0219,6.3258,0;2.7052,3.3457,0;1.9621,2.6765,0;
Duplicates	CHEMBL106169_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p0.sdf