CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112081_p7_t0 (13214)

Formula C₂₄H₃₂N₆O₂

MW 436.56

InChIKey JETOGRHQRHXCGI-IEZQSWMFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.5951

PSA 103.99

MR 132.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 364.1546

PM7_Total_Energy_ev -5070.95206

PM7_Electronic_Energy_ev -45605.4476

PM7_Dipole_Debye 9.01252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.284

PM7_LUMO_Energy_ev -5.717

PM7_COSMO_Area_square_ang 472.53

PM7_COSMO_Volue_cubic_ang 531.13

PM7_Electron_Affinity_ev 5.717

PM7_Ionization_Energy_ev 12.284

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -9.0005

PM7_Electronigativity_ev 9.0005

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 12.335769795949444

OPENEYE_Name 2-hydroxyethyl-[2-[[(14~{S})-14-(2-pyrrolidin-1-ium-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaene-10-carbonyl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CC[NH+]5CCCC5)C(=O)NCC[NH2+]CCO

Canonical_SMILES OCC[NH2+]CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CC[NH+]1CCCC1

InChI 1/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)/p+2/fC24H32N6O2/h25-26,29H/q+2

InChI_3D 1S/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)/p+2

AuxInfo 1/1/N:1,2,15,16,3,5,4,6,22,21,23,17,18,20,19,24,7,9,10,12,8,11,13,14,30,29,25,26,28,27,32,31/E:(3,4)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;s15;s15;s16;;s19;;s21;;s23;s10d11;s13;s12s19s26;s17s18s20;s14s21;s22s23;d14;s24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s30;s32;s28;s30;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3472,-1.5018,0;8.5943,4.7099,0;8.5514,5.7104,0;7.6565,4.3629,0;7.5872,5.9812,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2117,-3.0027,0;5.2106,-4.0027,0;5.2086,-6.0027,0;5.2075,-7.0027,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;7.0317,5.1442,0;5.2127,-2.0027,0;5.2096,-5.0027,0;3.4806,-2.0009,0;5.2065,-8.0027,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;9.0889,4.7829,0;8.7182,4.2255,0;8.6352,6.2034,0;9.0505,5.6791,0;7.8789,3.9151,0;7.2349,4.094,0;7.1441,6.2129,0;7.7716,6.446,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;4.7117,-3.0022,0;5.7117,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;4.7086,-6.0022,0;5.7086,-6.0032,0;5.7075,-7.0032,0;4.7075,-7.0022,0;2.2535,2.878,0;5.646,-1.7531,0;5.7096,-5.0032,0;5.6393,-8.2531,0;6.6458,5.4622,0;4.7096,-5.0022,0;

Duplicates CHEMBL112081_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p7_t0.sdf

Formula	C₂₄H₃₂N₆O₂
MW	436.56
InChIKey	JETOGRHQRHXCGI-IEZQSWMFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.5951
PSA	103.99
MR	132.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	364.1546
PM7_Total_Energy_ev	-5070.95206
PM7_Electronic_Energy_ev	-45605.4476
PM7_Dipole_Debye	9.01252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.284
PM7_LUMO_Energy_ev	-5.717
PM7_COSMO_Area_square_ang	472.53
PM7_COSMO_Volue_cubic_ang	531.13
PM7_Electron_Affinity_ev	5.717
PM7_Ionization_Energy_ev	12.284
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-9.0005
PM7_Electronigativity_ev	9.0005
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	12.335769795949444
OPENEYE_Name	2-hydroxyethyl-[2-[[(14~{S})-14-(2-pyrrolidin-1-ium-1-ylethyl)-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaene-10-carbonyl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CC[NH+]5CCCC5)C(=O)NCC[NH2+]CCO
Canonical_SMILES	OCC[NH2+]CCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CC[NH+]1CCCC1
InChI	1/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)/p+2/fC24H32N6O2/h25-26,29H/q+2
InChI_3D	1S/C24H30N6O2/c31-16-11-25-9-10-26-24(32)18-7-8-20-21-22(18)27-19-6-2-1-5-17(19)23(21)28-30(20)15-14-29-12-3-4-13-29/h1-2,5-8,25,28,31H,3-4,9-16H2,(H,26,32)/p+2
AuxInfo	1/1/N:1,2,15,16,3,5,4,6,22,21,23,17,18,20,19,24,7,9,10,12,8,11,13,14,30,29,25,26,28,27,32,31/E:(3,4)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;s15;s15;s16;;s19;;s21;;s23;s10d11;s13;s12s19s26;s17s18s20;s14s21;s22s23;d14;s24;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s29;s30;s32;s28;s30;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;4.3472,-1.5018,0;8.5943,4.7099,0;8.5514,5.7104,0;7.6565,4.3629,0;7.5872,5.9812,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2117,-3.0027,0;5.2106,-4.0027,0;5.2086,-6.0027,0;5.2075,-7.0027,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;7.0317,5.1442,0;5.2127,-2.0027,0;5.2096,-5.0027,0;3.4806,-2.0009,0;5.2065,-8.0027,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;9.0889,4.7829,0;8.7182,4.2255,0;8.6352,6.2034,0;9.0505,5.6791,0;7.8789,3.9151,0;7.2349,4.094,0;7.1441,6.2129,0;7.7716,6.446,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;4.7117,-3.0022,0;5.7117,-3.0032,0;5.7106,-4.0032,0;4.7106,-4.0022,0;4.7086,-6.0022,0;5.7086,-6.0032,0;5.7075,-7.0032,0;4.7075,-7.0022,0;2.2535,2.878,0;5.646,-1.7531,0;5.7096,-5.0032,0;5.6393,-8.2531,0;6.6458,5.4622,0;4.7096,-5.0022,0;
Duplicates	CHEMBL112081_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112081_p7_t0.sdf