CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110426_p0 (11273)

Formula C₂₃H₂₃N₅O

MW 385.47

InChIKey IVSSCLNOPSKRLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 2.972

PSA 57.23

MR 116.156

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.21102

PM7_Total_Energy_ev -4359.1745

PM7_Electronic_Energy_ev -36980.97785

PM7_Dipole_Debye 6.49636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 417.65

PM7_COSMO_Volue_cubic_ang 465.32

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.760490933283822

OPENEYE_Name (4~{S})-4-benzyl-10-phenyl-7-propoxy-3,6,8,10,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,7,11-tetraene

SMILES c1ccc(cc1)CC2CN3C(=N2)c4cnn(c4N=C3OCCC)c5ccccc5

Canonical_SMILES CCCOc1nc2n(ncc2c2=N[C@H](Cn12)Cc1ccccc1)c1ccccc1

InChI 1/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3

InChI_3D 1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:20,22,1,2,3,4,5,6,7,8,9,10,23,21,11,18,13,19,14,12,16,15,17,24,26,25,28,27,29/E:(5,6)(7,8)(9,10)(11,12)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;s12;;;s18;;s13s19;s20;s22;d11;s15d17;d16s19;s14s15s24;s16s17s18;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:1.471,-4.5274,0;-6.3323,3.0034,0;.4922,-4.3223,0;2.1423,-3.7862,0;-5.3836,3.3198,0;-6.5384,2.0249,0;.1816,-3.3663,0;1.8317,-2.8302,0;-4.6334,2.6507,0;-5.7881,1.3558,0;-3.2698,-.3975,0;-2.6042,.3489,0;.8497,-2.6154,0;-4.8318,1.6654,0;-3.1084,1.2125,0;-1.5959,.3392,0;-1.5931,2.0865,0;-.1055,1.0028,0;;-2.5883,5.552,0;.5407,-1.6644,0;-2.0895,4.6853,0;-1.5907,3.8185,0;-4.1854,.0047,0;-2.6014,2.0865,0;-.9213,-.4101,0;-4.0855,.9998,0;-1.0917,1.2125,0;-1.0919,2.9518,0;1.6254,-5.003,0;-6.7054,3.3362,0;.1581,-4.6944,0;2.6312,-3.8909,0;-5.2827,3.8095,0;-7.0134,1.8688,0;-.3078,-3.2638,0;2.1673,-2.4596,0;-4.1591,2.8089,0;-5.8912,.8666,0;-3.1635,-.8861,0;-.0532,1.5001,0;.3945,1.0028,0;.4891,.104,0;-3.0217,5.3026,0;-2.155,5.8014,0;-2.8377,5.9853,0;.0652,-1.8189,0;1.0163,-1.5099,0;-1.6562,4.9347,0;-2.5229,4.4359,0;-1.1574,4.068,0;-2.0241,3.5691,0;

Duplicates CHEMBL110426_p0;CHEMBL320319_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110426_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110426_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110426_p0.sdf

Formula	C₂₃H₂₃N₅O
MW	385.47
InChIKey	IVSSCLNOPSKRLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	2.972
PSA	57.23
MR	116.156
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.21102
PM7_Total_Energy_ev	-4359.1745
PM7_Electronic_Energy_ev	-36980.97785
PM7_Dipole_Debye	6.49636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	417.65
PM7_COSMO_Volue_cubic_ang	465.32
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.760490933283822
OPENEYE_Name	(4~{S})-4-benzyl-10-phenyl-7-propoxy-3,6,8,10,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,7,11-tetraene
SMILES	c1ccc(cc1)CC2CN3C(=N2)c4cnn(c4N=C3OCCC)c5ccccc5
Canonical_SMILES	CCCOc1nc2n(ncc2c2=N[C@H](Cn12)Cc1ccccc1)c1ccccc1
InChI	1/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3
InChI_3D	1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:20,22,1,2,3,4,5,6,7,8,9,10,23,21,11,18,13,19,14,12,16,15,17,24,26,25,28,27,29/E:(5,6)(7,8)(9,10)(11,12)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;s12;;;s18;;s13s19;s20;s22;d11;s15d17;d16s19;s14s15s24;s16s17s18;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:1.471,-4.5274,0;-6.3323,3.0034,0;.4922,-4.3223,0;2.1423,-3.7862,0;-5.3836,3.3198,0;-6.5384,2.0249,0;.1816,-3.3663,0;1.8317,-2.8302,0;-4.6334,2.6507,0;-5.7881,1.3558,0;-3.2698,-.3975,0;-2.6042,.3489,0;.8497,-2.6154,0;-4.8318,1.6654,0;-3.1084,1.2125,0;-1.5959,.3392,0;-1.5931,2.0865,0;-.1055,1.0028,0;;-2.5883,5.552,0;.5407,-1.6644,0;-2.0895,4.6853,0;-1.5907,3.8185,0;-4.1854,.0047,0;-2.6014,2.0865,0;-.9213,-.4101,0;-4.0855,.9998,0;-1.0917,1.2125,0;-1.0919,2.9518,0;1.6254,-5.003,0;-6.7054,3.3362,0;.1581,-4.6944,0;2.6312,-3.8909,0;-5.2827,3.8095,0;-7.0134,1.8688,0;-.3078,-3.2638,0;2.1673,-2.4596,0;-4.1591,2.8089,0;-5.8912,.8666,0;-3.1635,-.8861,0;-.0532,1.5001,0;.3945,1.0028,0;.4891,.104,0;-3.0217,5.3026,0;-2.155,5.8014,0;-2.8377,5.9853,0;.0652,-1.8189,0;1.0163,-1.5099,0;-1.6562,4.9347,0;-2.5229,4.4359,0;-1.1574,4.068,0;-2.0241,3.5691,0;
Duplicates	CHEMBL110426_p0;CHEMBL320319_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110426_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110426_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110426_p0.sdf