CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106169_p7 (6477)

Formula C₂₄H₃₂N₃O

MW 378.54

InChIKey YIILQFFSXRRLJQ-BTKZYOJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

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 3.4

logP 3.4994

PSA 27.99

MR 127.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.5138

PM7_Total_Energy_ev -4227.47468

PM7_Electronic_Energy_ev -36930.71506

PM7_Dipole_Debye 4.58616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.467

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 428.52

PM7_COSMO_Volue_cubic_ang 492.5

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 11.467

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -7.576

PM7_Electronigativity_ev 7.576

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 7.37545309689026

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

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

Canonical_SMILES CCc1ccc(cc1)CN1CC[NH+](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/p+1/fC24H32N3O/h26H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;4.0289,1.1715,0;1.1299,13.0411,0;1.1628,12.0417,0;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;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;.6301,13.0246,0;1.6296,13.0576,0;1.1134,13.5408,0;.6631,12.0252,0;1.6626,12.0582,0;.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 CHEMBL106169_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p7.sdf

Formula	C₂₄H₃₂N₃O
MW	378.54
InChIKey	YIILQFFSXRRLJQ-BTKZYOJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
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	3.4
logP	3.4994
PSA	27.99
MR	127.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.5138
PM7_Total_Energy_ev	-4227.47468
PM7_Electronic_Energy_ev	-36930.71506
PM7_Dipole_Debye	4.58616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.467
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	428.52
PM7_COSMO_Volue_cubic_ang	492.5
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	11.467
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-7.576
PM7_Electronigativity_ev	7.576
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	7.37545309689026
OPENEYE_Name	2-[4-[(4-ethylphenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)CC)C
Canonical_SMILES	CCc1ccc(cc1)CN1CC[NH+](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/p+1/fC24H32N3O/h26H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;4.0289,1.1715,0;1.1299,13.0411,0;1.1628,12.0417,0;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;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;.6301,13.0246,0;1.6296,13.0576,0;1.1134,13.5408,0;.6631,12.0252,0;1.6626,12.0582,0;.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	CHEMBL106169_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106169_p7.sdf