CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191336_p7 (2533649)

Formula C₂₃H₃₄N₃O₂

MW 384.54

InChIKey VIZPAKHMSWXVOY-XTWNDPTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 2.9572

PSA 51.08

MR 115.463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.67683

PM7_Total_Energy_ev -4427.29107

PM7_Electronic_Energy_ev -37558.08905

PM7_Dipole_Debye 15.24477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev -3.076

PM7_COSMO_Area_square_ang 444.7

PM7_COSMO_Volue_cubic_ang 502.84

PM7_Electron_Affinity_ev 3.076

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -6.9535

PM7_Electronigativity_ev 6.9535

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 6.234837169568021

OPENEYE_Name cyclohexyl-[[1-[4-[2-(dimethylamino)-2-oxo-ethoxy]phenyl]-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium

SMILES c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCCCC3)C)OCC(=O)N(C)C

Canonical_SMILES CN(C(=O)COc1ccc(cc1)n1c(C)cc(c1C)C[NH2+]C1CCCCC1)C

InChI 1/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3/p+1/fC23H34N3O2/h24H/q+1

InChI_3D 1S/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3/p+1

AuxInfo 1/1/N:18,19,20,21,12,13,14,15,16,1,2,3,4,5,22,23,9,10,6,17,7,8,11,25,26,24,27,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;;;s6;s11;s7s9s10;s17s22;s11s20s21;d11;s8s23;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s25;/rC:1.366,3.0414,0;-.369,3.0388,0;1.3645,4.0466,0;-.3705,4.044,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;2.2252,6.5556,0;3.0554,-5.0415,0;2.2265,-4.4821,0;3.9569,-4.6086,0;2.2998,-3.4796,0;4.0302,-3.6061,0;3.202,-3.0365,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.3569,8.0543,0;3.0889,8.057,0;1.5883,-.8097,0;1.3599,6.0543,0;.5008,1.5426,0;2.1751,-1.6195,0;2.2237,7.5556,0;3.092,6.057,0;.4947,5.553,0;1.799,2.7915,0;-.8013,2.7875,0;1.7978,4.296,0;-.8047,4.292,0;-.2944,-.4041,0;3.3476,-5.4472,0;2.7073,-5.4004,0;2.0226,-4.9386,0;1.7416,-4.3601,0;4.4544,-4.5584,0;4.0923,-5.0899,0;1.8025,-3.5312,0;2.1616,-2.999,0;4.2368,-3.1508,0;4.5147,-3.7295,0;3.5512,-2.6786,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.1075,7.6209,0;1.6062,8.4877,0;.9235,8.3037,0;2.8383,8.4896,0;3.3396,7.6243,0;3.5216,8.3076,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.1093,6.4869,0;1.6106,5.6217,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates CHEMBL5191336_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p7.sdf

Formula	C₂₃H₃₄N₃O₂
MW	384.54
InChIKey	VIZPAKHMSWXVOY-XTWNDPTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	2.9572
PSA	51.08
MR	115.463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.67683
PM7_Total_Energy_ev	-4427.29107
PM7_Electronic_Energy_ev	-37558.08905
PM7_Dipole_Debye	15.24477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	-3.076
PM7_COSMO_Area_square_ang	444.7
PM7_COSMO_Volue_cubic_ang	502.84
PM7_Electron_Affinity_ev	3.076
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-6.9535
PM7_Electronigativity_ev	6.9535
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	6.234837169568021
OPENEYE_Name	cyclohexyl-[[1-[4-[2-(dimethylamino)-2-oxo-ethoxy]phenyl]-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium
SMILES	c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCCCC3)C)OCC(=O)N(C)C
Canonical_SMILES	CN(C(=O)COc1ccc(cc1)n1c(C)cc(c1C)C[NH2+]C1CCCCC1)C
InChI	1/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3/p+1/fC23H34N3O2/h24H/q+1
InChI_3D	1S/C23H33N3O2/c1-17-14-19(15-24-20-8-6-5-7-9-20)18(2)26(17)21-10-12-22(13-11-21)28-16-23(27)25(3)4/h10-14,20,24H,5-9,15-16H2,1-4H3/p+1
AuxInfo	1/1/N:18,19,20,21,12,13,14,15,16,1,2,3,4,5,22,23,9,10,6,17,7,8,11,25,26,24,27,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s12;s13;s14;s15s16;s9;s10;;;s6;s11;s7s9s10;s17s22;s11s20s21;d11;s8s23;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s25;/rC:1.366,3.0414,0;-.369,3.0388,0;1.3645,4.0466,0;-.3705,4.044,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;2.2252,6.5556,0;3.0554,-5.0415,0;2.2265,-4.4821,0;3.9569,-4.6086,0;2.2998,-3.4796,0;4.0302,-3.6061,0;3.202,-3.0365,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.3569,8.0543,0;3.0889,8.057,0;1.5883,-.8097,0;1.3599,6.0543,0;.5008,1.5426,0;2.1751,-1.6195,0;2.2237,7.5556,0;3.092,6.057,0;.4947,5.553,0;1.799,2.7915,0;-.8013,2.7875,0;1.7978,4.296,0;-.8047,4.292,0;-.2944,-.4041,0;3.3476,-5.4472,0;2.7073,-5.4004,0;2.0226,-4.9386,0;1.7416,-4.3601,0;4.4544,-4.5584,0;4.0923,-5.0899,0;1.8025,-3.5312,0;2.1616,-2.999,0;4.2368,-3.1508,0;4.5147,-3.7295,0;3.5512,-2.6786,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.1075,7.6209,0;1.6062,8.4877,0;.9235,8.3037,0;2.8383,8.4896,0;3.3396,7.6243,0;3.5216,8.3076,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.1093,6.4869,0;1.6106,5.6217,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	CHEMBL5191336_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191336_p7.sdf