CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193933_p0_t1 (2536493)

Formula C₂₈H₂₈N₃O₄

MW 470.55

InChIKey BOPAQEDQWISOEP-HXSRHBAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.653

PSA 78.2

MR 140.376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.99255

PM7_Total_Energy_ev -5547.1216

PM7_Electronic_Energy_ev -50907.01882

PM7_Dipole_Debye 30.16399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.472

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 471.12

PM7_COSMO_Volue_cubic_ang 553.74

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 10.472

PM7_Energy_Gap_ev 6.355

PM7_Global_Hardness_ev 3.1775

PM7_Global_Softness_ev 0.3147128245476003

PM7_Chemical_Potential_ev -7.2945

PM7_Electronigativity_ev 7.2945

PM7_Back_Donation_Energy_ev -0.794375

PM7_Electrophilicity_ev 8.372892250196696

OPENEYE_Name 10-(5-morpholin-4-ium-4-ylpentyl)-20-oxo-10,20$l^{5}-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

SMILES c1ccc2c(c1)c3c(n2CCCCC[NH+]4CCOCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCCCC[NH+]2CCOCC2)cccc1

InChI 1/C28H27N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2-5,8-11,18H,1,6-7,12-17H2/p+1/fC28H28N3O4/h29H/q+1

InChI_3D 1S/C28H27N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2-5,8-11,18H,1,6-7,12-17H2/p+1

AuxInfo 1/1/N:24,1,2,3,4,26,25,5,6,7,8,28,27,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,31,29,30,32,33,34,35/E:(14,15)(16,17)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;s24;s25;s26;s12s14s27;s13d15;s20s21s28;d17;d18;d30;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-5.6057,6.6769,0;-4.2707,5.5688,0;-4.9637,7.4504,0;-3.6287,6.3422,0;-5.2396,1.9901,0;-5.2352,.9901,0;-5.2439,2.9901,0;-5.2309,-.0099,0;-5.2483,3.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2559,5.74,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9719,7.287,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-6.0369,6.4238,0;-5.9295,7.0579,0;-3.8366,5.3207,0;-4.4401,5.0983,0;-5.3985,7.6972,0;-4.797,7.9218,0;-3.196,6.5928,0;-3.306,5.9603,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7483,3.9879,0;-4.7483,3.9922,0;-5.7478,5.6501,0;

Duplicates CHEMBL5193933_p0_t1;CHEMBL5193933_p7_t0;CHEMBL5193933_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t1.sdf

Formula	C₂₈H₂₈N₃O₄
MW	470.55
InChIKey	BOPAQEDQWISOEP-HXSRHBAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.653
PSA	78.2
MR	140.376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.99255
PM7_Total_Energy_ev	-5547.1216
PM7_Electronic_Energy_ev	-50907.01882
PM7_Dipole_Debye	30.16399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.472
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	471.12
PM7_COSMO_Volue_cubic_ang	553.74
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	10.472
PM7_Energy_Gap_ev	6.355
PM7_Global_Hardness_ev	3.1775
PM7_Global_Softness_ev	0.3147128245476003
PM7_Chemical_Potential_ev	-7.2945
PM7_Electronigativity_ev	7.2945
PM7_Back_Donation_Energy_ev	-0.794375
PM7_Electrophilicity_ev	8.372892250196696
OPENEYE_Name	10-(5-morpholin-4-ium-4-ylpentyl)-20-oxo-10,20$l^{5}-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILES	c1ccc2c(c1)c3c(n2CCCCC[NH+]4CCOCC4)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	O=C1c2c(C(=O)c3c1c1ccccc1n(=O)c3)c1c(n2CCCCC[NH+]2CCOCC2)cccc1
InChI	1/C28H27N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2-5,8-11,18H,1,6-7,12-17H2/p+1/fC28H28N3O4/h29H/q+1
InChI_3D	1S/C28H27N3O4/c32-27-21-18-31(34)23-11-5-3-9-20(23)24(21)28(33)26-25(27)19-8-2-4-10-22(19)30(26)13-7-1-6-12-29-14-16-35-17-15-29/h2-5,8-11,18H,1,6-7,12-17H2/p+1
AuxInfo	1/1/N:24,1,2,3,4,26,25,5,6,7,8,28,27,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,31,29,30,32,33,34,35/E:(14,15)(16,17)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;s24;s25;s26;s12s14s27;s13d15;s20s21s28;d17;d18;d30;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-5.6057,6.6769,0;-4.2707,5.5688,0;-4.9637,7.4504,0;-3.6287,6.3422,0;-5.2396,1.9901,0;-5.2352,.9901,0;-5.2439,2.9901,0;-5.2309,-.0099,0;-5.2483,3.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2559,5.74,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-3.9719,7.287,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-6.0369,6.4238,0;-5.9295,7.0579,0;-3.8366,5.3207,0;-4.4401,5.0983,0;-5.3985,7.6972,0;-4.797,7.9218,0;-3.196,6.5928,0;-3.306,5.9603,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7483,3.9879,0;-4.7483,3.9922,0;-5.7478,5.6501,0;
Duplicates	CHEMBL5193933_p0_t1;CHEMBL5193933_p7_t0;CHEMBL5193933_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193933_p0_t1.sdf