CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101585_p7 (1684)

Formula C₂₄H₂₉N₆O₂

MW 433.53

InChIKey HBYFSEDQMHZTES-CTKBFUOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.4466

PSA 107.76

MR 125.939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.11958

PM7_Total_Energy_ev -5039.73387

PM7_Electronic_Energy_ev -46103.41367

PM7_Dipole_Debye 19.001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.271

PM7_LUMO_Energy_ev -3.728

PM7_COSMO_Area_square_ang 442.74

PM7_COSMO_Volue_cubic_ang 538.02

PM7_Electron_Affinity_ev 3.728

PM7_Ionization_Energy_ev 11.271

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -7.4995

PM7_Electronigativity_ev 7.4995

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 7.456250861726104

OPENEYE_Name [(1~{R})-1-benzyl-2-oxo-2-[(2~{S})-2-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3ccccc3n4cncn4)[NH3+]

Canonical_SMILES O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1ccccc1n1ncnc1

InChI 1/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/p+1/fC24H29N6O2/h25,27H/q+1

InChI_3D 1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/p+1/t20-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,17,6,7,8,18,9,19,21,23,22,10,11,12,13,20,24,14,16,15,29,25,30,26,28,27,32,31/E:(2,3)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;;;;s17;s17;s18;s12;s13;s16s20;s15s21;s10d11;d10;s11s14s26;s15s19s20;s24;s16s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s29;/rC:-1.9929,6.5902,0;-2.858,7.0918,0;-1.9888,5.5902,0;-.5053,4.553,0;.363,4.0568,0;-3.728,6.5881,0;-2.8587,5.0866,0;-1.372,4.0542,0;.3645,3.0516,0;;-1.308,.9518,0;-3.7327,5.583,0;-1.3705,3.049,0;-.5022,2.5426,0;-5.6117,3.3398,0;-3.9693,2.5527,0;-7.3161,1.3881,0;-6.4489,.887,0;-7.1053,2.3655,0;-5.7028,1.5551,0;-5.2473,4.7062,0;-2.2372,2.5502,0;-4.836,2.0539,0;-6.1127,4.2052,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-6.1107,2.4732,0;-6.6137,5.0707,0;-3.104,2.0514,0;-4.6117,3.341,0;-3.9679,3.5527,0;-1.5601,6.8408,0;-2.8579,7.5918,0;-1.5551,5.3414,0;-.5061,5.053,0;.7952,4.3081,0;-4.1606,6.8389,0;-2.8567,4.5866,0;-1.8051,4.3041,0;.7986,2.8036,0;.2934,-.4049,0;-1.7836,1.1061,0;-7.52,.9316,0;-7.7913,1.5436,0;-6.078,.5517,0;-6.7433,.4829,0;-7.6025,2.4183,0;-7.1058,2.8655,0;-5.4097,1.15,0;-5.4978,5.139,0;-4.9968,4.2735,0;-1.9879,2.1168,0;-2.4866,2.9836,0;-4.5866,1.6205,0;-5.0854,2.4873,0;-6.5454,3.9547,0;-6.181,5.3212,0;-7.0464,4.8202,0;-3.1047,1.5514,0;-6.8642,5.5034,0;

Duplicates CHEMBL101585_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p7.sdf

Formula	C₂₄H₂₉N₆O₂
MW	433.53
InChIKey	HBYFSEDQMHZTES-CTKBFUOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.4466
PSA	107.76
MR	125.939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.11958
PM7_Total_Energy_ev	-5039.73387
PM7_Electronic_Energy_ev	-46103.41367
PM7_Dipole_Debye	19.001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.271
PM7_LUMO_Energy_ev	-3.728
PM7_COSMO_Area_square_ang	442.74
PM7_COSMO_Volue_cubic_ang	538.02
PM7_Electron_Affinity_ev	3.728
PM7_Ionization_Energy_ev	11.271
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-7.4995
PM7_Electronigativity_ev	7.4995
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	7.456250861726104
OPENEYE_Name	[(1~{R})-1-benzyl-2-oxo-2-[(2~{S})-2-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3ccccc3n4cncn4)[NH3+]
Canonical_SMILES	O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])NCc1ccccc1n1ncnc1
InChI	1/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/p+1/fC24H29N6O2/h25,27H/q+1
InChI_3D	1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/p+1/t20-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,17,6,7,8,18,9,19,21,23,22,10,11,12,13,20,24,14,16,15,29,25,30,26,28,27,32,31/E:(2,3)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8;d9s13;;;;s17;s17;s18;s12;s13;s16s20;s15s21;s10d11;d10;s11s14s26;s15s19s20;s24;s16s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s29;/rC:-1.9929,6.5902,0;-2.858,7.0918,0;-1.9888,5.5902,0;-.5053,4.553,0;.363,4.0568,0;-3.728,6.5881,0;-2.8587,5.0866,0;-1.372,4.0542,0;.3645,3.0516,0;;-1.308,.9518,0;-3.7327,5.583,0;-1.3705,3.049,0;-.5022,2.5426,0;-5.6117,3.3398,0;-3.9693,2.5527,0;-7.3161,1.3881,0;-6.4489,.887,0;-7.1053,2.3655,0;-5.7028,1.5551,0;-5.2473,4.7062,0;-2.2372,2.5502,0;-4.836,2.0539,0;-6.1127,4.2052,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-6.1107,2.4732,0;-6.6137,5.0707,0;-3.104,2.0514,0;-4.6117,3.341,0;-3.9679,3.5527,0;-1.5601,6.8408,0;-2.8579,7.5918,0;-1.5551,5.3414,0;-.5061,5.053,0;.7952,4.3081,0;-4.1606,6.8389,0;-2.8567,4.5866,0;-1.8051,4.3041,0;.7986,2.8036,0;.2934,-.4049,0;-1.7836,1.1061,0;-7.52,.9316,0;-7.7913,1.5436,0;-6.078,.5517,0;-6.7433,.4829,0;-7.6025,2.4183,0;-7.1058,2.8655,0;-5.4097,1.15,0;-5.4978,5.139,0;-4.9968,4.2735,0;-1.9879,2.1168,0;-2.4866,2.9836,0;-4.5866,1.6205,0;-5.0854,2.4873,0;-6.5454,3.9547,0;-6.181,5.3212,0;-7.0464,4.8202,0;-3.1047,1.5514,0;-6.8642,5.5034,0;
Duplicates	CHEMBL101585_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101585_p7.sdf