CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112208_p7 (13370)

Formula C₃₂H₄₃N₅O₃

MW 545.72

InChIKey AMJJPIQMPUVCBS-GKIWVISZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 83

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.37

logP 2.659

PSA 85.86

MR 165.328

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.51376

PM7_Total_Energy_ev -6313.37628

PM7_Electronic_Energy_ev -68662.72517

PM7_Dipole_Debye 25.9305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.933

PM7_LUMO_Energy_ev -5.302

PM7_COSMO_Area_square_ang 558.4

PM7_COSMO_Volue_cubic_ang 695.47

PM7_Electron_Affinity_ev 5.302

PM7_Ionization_Energy_ev 12.933

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -9.1175

PM7_Electronigativity_ev 9.1175

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 10.893566537806317

OPENEYE_Name diethyl-[6-[(~{R})-(2-methoxyphenyl)methyl-[2-oxo-2-(6-oxo-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]ammonio]hexyl]ammonium

SMILES c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)C[NH+](Cc4ccccc4OC)CCCCCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCCCCC[N@@H+](CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)Cc1ccccc1OC)CC

InChI 1/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)/p+2/fC32H43N5O3/h34-36H/q+2

InChI_3D 1S/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)/p+2

AuxInfo 1/1/N:20,21,22,29,30,26,25,2,1,3,4,28,27,5,7,6,9,8,10,11,32,31,23,24,13,12,15,14,16,19,17,18,33,34,37,36,35,39,38,40/E:(1,2)(4,5)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;d5;s4;s5;d6;d7;d8s12;s9;d10s13;d15;s12;;;;;s13;s19;;s25;s25;s26;s20;s21;s27;s28;d11s17;s15s18;s14s17s19;s23s24s31;s29s30s32;d18;d19;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s36;s37;/rC:;-2.0521,-7.2721,0;-.2102,-.9833,0;-3.0521,-7.2823,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.5559,-6.4038,0;-1.1671,-1.29,0;-4.9235,.647,0;-3.561,-6.4155,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-2.0649,-5.537,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.07,-5.5384,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8089,-2.8082,0;5.9974,-5.5375,0;6.7414,-8.2663,0;-4.5764,-4.6834,0;-1.5687,-4.6688,0;-1.9407,-3.3044,0;1.5321,-5.2892,0;2.4003,-5.7854,0;.6639,-4.793,0;3.2686,-6.2816,0;5.5012,-6.4057,0;5.8732,-7.7701,0;-.2043,-4.2968,0;4.1368,-6.7777,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.0725,-3.8006,0;5.005,-7.2739,0;-1.8947,2.0529,0;-3.6727,-3.312,0;-3.5764,-4.6761,0;.4759,.1535,0;-1.7989,-7.7032,0;.1605,-1.3188,0;-3.2983,-7.7175,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.0559,-6.4009,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-4.061,-6.4206,0;-5.7945,-1.3686,0;5.5633,-5.2894,0;6.4315,-5.7856,0;6.2455,-5.1034,0;6.9895,-7.8322,0;6.4933,-8.7004,0;7.1755,-8.5144,0;-4.5727,-5.1834,0;-5.0763,-4.6871,0;-4.58,-4.1835,0;-1.1346,-4.9169,0;-2.0028,-4.4207,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;1.284,-5.7233,0;1.7802,-4.8551,0;2.6484,-5.3513,0;2.1522,-6.2195,0;.4158,-5.2271,0;.912,-4.3589,0;3.5167,-5.8474,0;3.0205,-6.7157,0;5.9353,-6.6538,0;5.0671,-6.1576,0;5.6251,-8.2042,0;6.1213,-7.336,0;-.4524,-4.7309,0;.0438,-3.8627,0;4.3849,-6.3436,0;3.8887,-7.2119,0;-3.5498,1.6003,0;-.8244,-3.3665,0;4.7569,-7.708,0;

Duplicates CHEMBL112208_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p7.sdf

Formula	C₃₂H₄₃N₅O₃
MW	545.72
InChIKey	AMJJPIQMPUVCBS-GKIWVISZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	83
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.37
logP	2.659
PSA	85.86
MR	165.328
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.51376
PM7_Total_Energy_ev	-6313.37628
PM7_Electronic_Energy_ev	-68662.72517
PM7_Dipole_Debye	25.9305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.933
PM7_LUMO_Energy_ev	-5.302
PM7_COSMO_Area_square_ang	558.4
PM7_COSMO_Volue_cubic_ang	695.47
PM7_Electron_Affinity_ev	5.302
PM7_Ionization_Energy_ev	12.933
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-9.1175
PM7_Electronigativity_ev	9.1175
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	10.893566537806317
OPENEYE_Name	diethyl-[6-[(~{R})-(2-methoxyphenyl)methyl-[2-oxo-2-(6-oxo-5~{H}-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]ammonio]hexyl]ammonium
SMILES	c1ccc2c(c1)C(=O)Nc3cccnc3N2C(=O)C[NH+](Cc4ccccc4OC)CCCCCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCCCCC[N@@H+](CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)Cc1ccccc1OC)CC
InChI	1/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)/p+2/fC32H43N5O3/h34-36H/q+2
InChI_3D	1S/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)/p+2
AuxInfo	1/1/N:20,21,22,29,30,26,25,2,1,3,4,28,27,5,7,6,9,8,10,11,32,31,23,24,13,12,15,14,16,19,17,18,33,34,37,36,35,39,38,40/E:(1,2)(4,5)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;d5;s4;s5;d6;d7;d8s12;s9;d10s13;d15;s12;;;;;s13;s19;;s25;s25;s26;s20;s21;s27;s28;d11s17;s15s18;s14s17s19;s23s24s31;s29s30s32;d18;d19;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s36;s37;/rC:;-2.0521,-7.2721,0;-.2102,-.9833,0;-3.0521,-7.2823,0;-5.6612,-.0428,0;-.7466,.6767,0;-1.5559,-6.4038,0;-1.1671,-1.29,0;-4.9235,.647,0;-3.561,-6.4155,0;-5.4299,-1.0265,0;-1.6992,.3634,0;-2.0649,-5.537,0;-1.9095,-.62,0;-3.9613,.3569,0;-3.07,-5.5384,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.8089,-2.8082,0;5.9974,-5.5375,0;6.7414,-8.2663,0;-4.5764,-4.6834,0;-1.5687,-4.6688,0;-1.9407,-3.3044,0;1.5321,-5.2892,0;2.4003,-5.7854,0;.6639,-4.793,0;3.2686,-6.2816,0;5.5012,-6.4057,0;5.8732,-7.7701,0;-.2043,-4.2968,0;4.1368,-6.7777,0;-4.4609,-1.3206,0;-3.332,1.1502,0;-2.8166,-1.0582,0;-1.0725,-3.8006,0;5.005,-7.2739,0;-1.8947,2.0529,0;-3.6727,-3.312,0;-3.5764,-4.6761,0;.4759,.1535,0;-1.7989,-7.7032,0;.1605,-1.3188,0;-3.2983,-7.7175,0;-6.1397,.1021,0;-.6427,1.1658,0;-1.0559,-6.4009,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-4.061,-6.4206,0;-5.7945,-1.3686,0;5.5633,-5.2894,0;6.4315,-5.7856,0;6.2455,-5.1034,0;6.9895,-7.8322,0;6.4933,-8.7004,0;7.1755,-8.5144,0;-4.5727,-5.1834,0;-5.0763,-4.6871,0;-4.58,-4.1835,0;-1.1346,-4.9169,0;-2.0028,-4.4207,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;1.284,-5.7233,0;1.7802,-4.8551,0;2.6484,-5.3513,0;2.1522,-6.2195,0;.4158,-5.2271,0;.912,-4.3589,0;3.5167,-5.8474,0;3.0205,-6.7157,0;5.9353,-6.6538,0;5.0671,-6.1576,0;5.6251,-8.2042,0;6.1213,-7.336,0;-.4524,-4.7309,0;.0438,-3.8627,0;4.3849,-6.3436,0;3.8887,-7.2119,0;-3.5498,1.6003,0;-.8244,-3.3665,0;4.7569,-7.708,0;
Duplicates	CHEMBL112208_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112208_p7.sdf