CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112271_p0_t1 (13438)

Formula C₂₄H₃₂N₆O₂

MW 436.56

InChIKey NMWQTCDJSOKSRF-QYRALZAJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.8895

PSA 91.82

MR 133.646

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 312.60824

PM7_Total_Energy_ev -5072.87585

PM7_Electronic_Energy_ev -47773.7767

PM7_Dipole_Debye 9.74463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.648

PM7_LUMO_Energy_ev -5.392

PM7_COSMO_Area_square_ang 451.33

PM7_COSMO_Volue_cubic_ang 534.32

PM7_Electron_Affinity_ev 5.392

PM7_Ionization_Energy_ev 12.648

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -9.02

PM7_Electronigativity_ev 9.02

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 11.21284454244763

OPENEYE_Name 2-[[4-hydroxy-14-(2-pyrrolidin-1-ium-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc2c3c(c1C(=O)NCC[NH+](C)C)Nc4ccc(cc4-c3nn2CC[NH+]5CCCC5)O

Canonical_SMILES C[NH+](CCNC(=O)c1ccc2c3c1[nH]c1ccc(cc1c3nn2CC[NH+]1CCCC1)O)C

InChI 1/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,26,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2/fC24H32N6O2/h25,28-29H/q+2

InChI_3D 1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,26,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2

AuxInfo 1/1/N:19,20,15,16,4,1,3,2,22,17,18,24,23,21,5,12,8,7,10,9,6,11,13,14,28,27,25,30,29,26,32,31/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;s15;s15;s16;;;;;s21;s22;d13;s9s21s25;s10s11;s14s22;s17s18s23;s19s20s24;d14;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s32;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;0,1.007,0;2.6048,1.5144,0;4.3464,-2.2518,0;8.5943,4.7099,0;8.5514,5.7104,0;7.6565,4.3629,0;7.5872,5.9812,0;2.4768,-5.7499,0;3.4757,-6.7509,0;5.0728,3.2141,0;3.4788,-3.7509,0;5.7851,3.9159,0;3.4778,-4.7509,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;3.4799,-2.7509,0;7.0317,5.1442,0;3.4768,-5.7509,0;5.2119,-2.7527,0;-.8675,1.5044,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;9.0889,4.7829,0;8.7182,4.2255,0;8.6352,6.2034,0;9.0504,5.6791,0;7.8789,3.9151,0;7.2349,4.094,0;7.1441,6.2129,0;7.7716,6.446,0;2.4773,-5.2499,0;2.4763,-6.2499,0;1.9768,-5.7494,0;2.9757,-6.7504,0;3.9757,-6.7514,0;3.4752,-7.2509,0;5.4237,2.8579,0;4.7219,3.5702,0;3.9788,-3.7514,0;2.9788,-3.7504,0;5.4342,4.2721,0;6.1361,3.5598,0;3.9778,-4.7514,0;2.9778,-4.7504,0;2.6068,-.9996,0;3.0471,-2.5005,0;6.6458,5.4622,0;3.9768,-5.7514,0;-1.2998,1.2531,0;

Duplicates CHEMBL112271_p0_t1;CHEMBL112271_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t1.sdf

Formula	C₂₄H₃₂N₆O₂
MW	436.56
InChIKey	NMWQTCDJSOKSRF-QYRALZAJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.8895
PSA	91.82
MR	133.646
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	312.60824
PM7_Total_Energy_ev	-5072.87585
PM7_Electronic_Energy_ev	-47773.7767
PM7_Dipole_Debye	9.74463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.648
PM7_LUMO_Energy_ev	-5.392
PM7_COSMO_Area_square_ang	451.33
PM7_COSMO_Volue_cubic_ang	534.32
PM7_Electron_Affinity_ev	5.392
PM7_Ionization_Energy_ev	12.648
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-9.02
PM7_Electronigativity_ev	9.02
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	11.21284454244763
OPENEYE_Name	2-[[4-hydroxy-14-(2-pyrrolidin-1-ium-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-10-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc2c3c(c1C(=O)NCC[NH+](C)C)Nc4ccc(cc4-c3nn2CC[NH+]5CCCC5)O
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc2c3c1[nH]c1ccc(cc1c3nn2CC[NH+]1CCCC1)O)C
InChI	1/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,26,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2/fC24H32N6O2/h25,28-29H/q+2
InChI_3D	1S/C24H30N6O2/c1-28(2)12-9-25-24(32)17-6-8-20-21-22(17)26-19-7-5-16(31)15-18(19)23(21)27-30(20)14-13-29-10-3-4-11-29/h5-8,15,26,31H,3-4,9-14H2,1-2H3,(H,25,32)/p+2
AuxInfo	1/1/N:19,20,15,16,4,1,3,2,22,17,18,24,23,21,5,12,8,7,10,9,6,11,13,14,28,27,25,30,29,26,32,31/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s6d8;s4d5;s6s7;s8;;s15;s15;s16;;;;;s21;s22;d13;s9s21s25;s10s11;s14s22;s17s18s23;s19s20s24;d14;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s32;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;;.8691,1.5157,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;0,1.007,0;2.6048,1.5144,0;4.3464,-2.2518,0;8.5943,4.7099,0;8.5514,5.7104,0;7.6565,4.3629,0;7.5872,5.9812,0;2.4768,-5.7499,0;3.4757,-6.7509,0;5.0728,3.2141,0;3.4788,-3.7509,0;5.7851,3.9159,0;3.4778,-4.7509,0;2.6058,2.5232,0;4.3605,2.5122,0;2.6073,-.4996,0;3.4799,-2.7509,0;7.0317,5.1442,0;3.4768,-5.7509,0;5.2119,-2.7527,0;-.8675,1.5044,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;-.4326,-.2507,0;.8691,2.0157,0;9.0889,4.7829,0;8.7182,4.2255,0;8.6352,6.2034,0;9.0504,5.6791,0;7.8789,3.9151,0;7.2349,4.094,0;7.1441,6.2129,0;7.7716,6.446,0;2.4773,-5.2499,0;2.4763,-6.2499,0;1.9768,-5.7494,0;2.9757,-6.7504,0;3.9757,-6.7514,0;3.4752,-7.2509,0;5.4237,2.8579,0;4.7219,3.5702,0;3.9788,-3.7514,0;2.9788,-3.7504,0;5.4342,4.2721,0;6.1361,3.5598,0;3.9778,-4.7514,0;2.9778,-4.7504,0;2.6068,-.9996,0;3.0471,-2.5005,0;6.6458,5.4622,0;3.9768,-5.7514,0;-1.2998,1.2531,0;
Duplicates	CHEMBL112271_p0_t1;CHEMBL112271_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112271_p0_t1.sdf