CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105745_p0 (5962)

Formula C₂₄H₂₉N₃O₃

MW 407.51

InChIKey UXFGATIIHSOJJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.1843

PSA 53.09

MR 127.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.33686

PM7_Total_Energy_ev -4783.03087

PM7_Electronic_Energy_ev -42708.89982

PM7_Dipole_Debye 4.7633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 425.34

PM7_COSMO_Volue_cubic_ang 509.08

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.105000600617778

OPENEYE_Name methyl (2~{S})-1-[2-[4-(p-tolylmethyl)piperazin-1-yl]acetyl]indoline-2-carboxylate

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

Canonical_SMILES COC(=O)[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)C)cccc2

InChI 1/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3

InChI_3D 1S/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,8,4,5,6,7,16,17,18,19,15,23,24,10,11,9,12,20,14,13,26,27,25,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s9;;;s16;s17;s13s15;s10;;s11;s14;s12s14s20;s16s17s23;s18s19s24;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;-2.4441,7.9915,0;-1.1548,9.1524,0;-1.7715,7.2445,0;-.4822,8.4054,0;.868,1.5138,0;1.736,-.0012,0;-2.1323,8.9417,0;-.7871,7.4477,0;1.736,1.0058,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;-2.8015,9.6848,0;5.188,-.1156,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.9333,7.8882,0;-1.001,9.6282,0;-1.9274,6.7694,0;.0066,8.5108,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;-2.4299,10.0194,0;-3.173,9.3502,0;-3.136,10.0564,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;

Duplicates CHEMBL105745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p0.sdf

Formula	C₂₄H₂₉N₃O₃
MW	407.51
InChIKey	UXFGATIIHSOJJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.1843
PSA	53.09
MR	127.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.33686
PM7_Total_Energy_ev	-4783.03087
PM7_Electronic_Energy_ev	-42708.89982
PM7_Dipole_Debye	4.7633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	425.34
PM7_COSMO_Volue_cubic_ang	509.08
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.105000600617778
OPENEYE_Name	methyl (2~{S})-1-[2-[4-(p-tolylmethyl)piperazin-1-yl]acetyl]indoline-2-carboxylate
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)C)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)C)cccc2
InChI	1/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3
InChI_3D	1S/C24H29N3O3/c1-18-7-9-19(10-8-18)16-25-11-13-26(14-12-25)17-23(28)27-21-6-4-3-5-20(21)15-22(27)24(29)30-2/h3-10,22H,11-17H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,8,4,5,6,7,16,17,18,19,15,23,24,10,11,9,12,20,14,13,26,27,25,29,28,30/E:(7,8)(9,10)(11,12)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;;s9;;;s16;s17;s13s15;s10;;s11;s14;s12s14s20;s16s17s23;s18s19s24;d13;d14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;-2.4441,7.9915,0;-1.1548,9.1524,0;-1.7715,7.2445,0;-.4822,8.4054,0;.868,1.5138,0;1.736,-.0012,0;-2.1323,8.9417,0;-.7871,7.4477,0;1.736,1.0058,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;-2.8015,9.6848,0;5.188,-.1156,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;3.8209,2.1496,0;4.2127,3.1892,0;4.98,.8625,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.9333,7.8882,0;-1.001,9.6282,0;-1.9274,6.7694,0;.0066,8.5108,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;-2.4299,10.0194,0;-3.173,9.3502,0;-3.136,10.0564,0;5.677,-.0116,0;4.6989,-.2196,0;5.292,-.6046,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;
Duplicates	CHEMBL105745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105745_p0.sdf