CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187042_p7 (2528921)

Formula C₂₄H₄₂N₄O₂

MW 418.62

InChIKey NVKHKCVFHPJMTH-RKLOFANMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.6127

PSA 96.4

MR 129.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.39807

PM7_Total_Energy_ev -4837.33253

PM7_Electronic_Energy_ev -50328.35893

PM7_Dipole_Debye 8.75217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.232

PM7_LUMO_Energy_ev -6.348

PM7_COSMO_Area_square_ang 427.92

PM7_COSMO_Volue_cubic_ang 564.03

PM7_Electron_Affinity_ev 6.348

PM7_Ionization_Energy_ev 13.232

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -9.79

PM7_Electronigativity_ev 9.79

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 13.92273387565369

OPENEYE_Name [(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-[(4-aminophenyl)methyl]ammonium

SMILES c1cc(ccc1C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)N

Canonical_SMILES O[C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C[NH2+]Cc1ccc(cc1)N

InChI 1/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/p+2/fC24H42N4O2/h26-28H/q+2

InChI_3D 1S/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/p+2/t18-,19+,21+,22-/m0/s1

AuxInfo 1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,20,22,13,21,5,15,16,6,23,14,7,24,26,28,27,25,30,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;;;s21s22;s17s18s19;s13s14s21;s6;s7s24;s20s22;d7;s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s28;s30;s25;s28;/rC:10.7707,.5609,0;10.461,-1.1462,0;11.7598,.3815,0;11.45,-1.3257,0;10.1263,-.2038,0;12.1044,-.5627,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;9.1424,-.0252,0;5.2067,.6889,0;7.1745,.3318,0;6.1906,.5104,0;3.5057,-2.6529,0;3.4848,1.0014,0;13.0884,-.7413,0;3.1694,-1.7112,0;8.1585,.1533,0;4.8006,-1.1287,0;6.3692,1.4943,0;10.6014,1.0314,0;10.1371,-1.5271,0;12.082,.7638,0;11.6173,-1.7968,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;9.0531,-.5172,0;9.2317,.4667,0;5.1174,.197,0;5.296,1.1809,0;7.2638,.8238,0;7.0853,-.1601,0;6.1013,.0184,0;13.4117,-.3599,0;13.257,-1.212,0;2.6775,-1.6214,0;8.0692,-.3387,0;5.9877,1.8176,0;3.6585,1.4703,0;8.2477,.6453,0;

Duplicates CHEMBL5187042_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p7.sdf

Formula	C₂₄H₄₂N₄O₂
MW	418.62
InChIKey	NVKHKCVFHPJMTH-RKLOFANMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.6127
PSA	96.4
MR	129.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.39807
PM7_Total_Energy_ev	-4837.33253
PM7_Electronic_Energy_ev	-50328.35893
PM7_Dipole_Debye	8.75217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.232
PM7_LUMO_Energy_ev	-6.348
PM7_COSMO_Area_square_ang	427.92
PM7_COSMO_Volue_cubic_ang	564.03
PM7_Electron_Affinity_ev	6.348
PM7_Ionization_Energy_ev	13.232
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-9.79
PM7_Electronigativity_ev	9.79
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	13.92273387565369
OPENEYE_Name	[(2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-2-hydroxy-propyl]-[(4-aminophenyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CC(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)N
Canonical_SMILES	O[C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C[NH2+]Cc1ccc(cc1)N
InChI	1/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/p+2/fC24H42N4O2/h26-28H/q+2
InChI_3D	1S/C24H40N4O2/c1-24(2,3)27-23(30)22-12-18-6-4-5-7-19(18)15-28(22)16-21(29)14-26-13-17-8-10-20(25)11-9-17/h8-11,18-19,21-22,26,29H,4-7,12-16,25H2,1-3H3,(H,27,30)/p+2/t18-,19+,21+,22-/m0/s1
AuxInfo	1/1/N:17,18,19,8,9,10,11,1,2,3,4,12,20,22,13,21,5,15,16,6,23,14,7,24,26,28,27,25,30,29/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;;;s7s12;s10s12;s11s13s15;;;;s5;;;s21s22;s17s18s19;s13s14s21;s6;s7s24;s20s22;d7;s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s28;s30;s25;s28;/rC:10.7707,.5609,0;10.461,-1.1462,0;11.7598,.3815,0;11.45,-1.3257,0;10.1263,-.2038,0;12.1044,-.5627,0;3.8168,-.949,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.842,-3.5947,0;4.4475,-2.3166,0;2.564,-2.9892,0;9.1424,-.0252,0;5.2067,.6889,0;7.1745,.3318,0;6.1906,.5104,0;3.5057,-2.6529,0;3.4848,1.0014,0;13.0884,-.7413,0;3.1694,-1.7112,0;8.1585,.1533,0;4.8006,-1.1287,0;6.3692,1.4943,0;10.6014,1.0314,0;10.1371,-1.5271,0;12.082,.7638,0;11.6173,-1.7968,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.3047,.2511,0;2.174,.7581,0;3.3712,-3.7628,0;4.3129,-3.4265,0;4.0102,-4.0656,0;4.6156,-2.7875,0;4.2793,-1.8457,0;4.9183,-2.1485,0;2.3958,-2.5184,0;2.7321,-3.4601,0;2.0931,-3.1574,0;9.0531,-.5172,0;9.2317,.4667,0;5.1174,.197,0;5.296,1.1809,0;7.2638,.8238,0;7.0853,-.1601,0;6.1013,.0184,0;13.4117,-.3599,0;13.257,-1.212,0;2.6775,-1.6214,0;8.0692,-.3387,0;5.9877,1.8176,0;3.6585,1.4703,0;8.2477,.6453,0;
Duplicates	CHEMBL5187042_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187042_p7.sdf