CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105354_p7 (5553)

Formula C₂₃H₃₀N₃O

MW 364.51

InChIKey BKDQVRCFIJMWOR-WAAFRBEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

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 3.04

logP 3.2454

PSA 27.99

MR 122.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.34496

PM7_Total_Energy_ev -4077.53099

PM7_Electronic_Energy_ev -35103.26585

PM7_Dipole_Debye 6.39888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.446

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 409.74

PM7_COSMO_Volue_cubic_ang 471.1

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 11.446

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -7.569

PM7_Electronigativity_ev 7.569

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 7.388413850915656

OPENEYE_Name 1-[(2~{S})-2-methylindolin-1-yl]-2-[4-(p-tolylmethyl)piperazin-1-ium-1-yl]ethanone

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

Canonical_SMILES Cc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@@H](C)Cc2c1cccc2

InChI 1/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3/p+1/fC23H30N3O/h25H/q+1

InChI_3D 1S/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,8,4,5,6,7,15,16,17,18,14,22,23,10,19,11,9,12,13,25,26,24,27/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s10;s19;s11;s13;s12s13s19;s15s16s22;s17s18s23;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;s26;/rC:;0,1.0058,0;.868,-.4978,0;2.0793,10.5736,0;.3452,10.5164,0;2.1124,9.5689,0;.3784,9.5117,0;.868,1.5138,0;1.736,-.0012,0;1.1958,11.0422,0;1.2621,9.0329,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;1.1628,12.0417,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.5034,10.8384,0;-.0955,10.7526,0;2.5541,9.3347,0;-.0469,9.2488,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;.6631,12.0252,0;1.6626,12.0582,0;1.1463,12.5414,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL105354_p7;CHEMBL320597_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p7.sdf

Formula	C₂₃H₃₀N₃O
MW	364.51
InChIKey	BKDQVRCFIJMWOR-WAAFRBEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
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	3.04
logP	3.2454
PSA	27.99
MR	122.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.34496
PM7_Total_Energy_ev	-4077.53099
PM7_Electronic_Energy_ev	-35103.26585
PM7_Dipole_Debye	6.39888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.446
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	409.74
PM7_COSMO_Volue_cubic_ang	471.1
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	11.446
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-7.569
PM7_Electronigativity_ev	7.569
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	7.388413850915656
OPENEYE_Name	1-[(2~{S})-2-methylindolin-1-yl]-2-[4-(p-tolylmethyl)piperazin-1-ium-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)C)C
Canonical_SMILES	Cc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@@H](C)Cc2c1cccc2
InChI	1/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3/p+1/fC23H30N3O/h25H/q+1
InChI_3D	1S/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,8,4,5,6,7,15,16,17,18,14,22,23,10,19,11,9,12,13,25,26,24,27/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s10;s19;s11;s13;s12s13s19;s15s16s22;s17s18s23;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;s26;/rC:;0,1.0058,0;.868,-.4978,0;2.0793,10.5736,0;.3452,10.5164,0;2.1124,9.5689,0;.3784,9.5117,0;.868,1.5138,0;1.736,-.0012,0;1.1958,11.0422,0;1.2621,9.0329,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;1.1628,12.0417,0;4.0289,1.1715,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.5034,10.8384,0;-.0955,10.7526,0;2.5541,9.3347,0;-.0469,9.2488,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;.6631,12.0252,0;1.6626,12.0582,0;1.1463,12.5414,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL105354_p7;CHEMBL320597_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p7.sdf