CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102306_p0 (2455)

Formula C₂₇H₃₉N₇O₃

MW 509.65

InChIKey CGKYAZRUSFNWCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.37

logP 3.4199

PSA 79.2

MR 152.029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.16517

PM7_Total_Energy_ev -6030.3745

PM7_Electronic_Energy_ev -63494.15205

PM7_Dipole_Debye 4.11077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 510.58

PM7_COSMO_Volue_cubic_ang 631.51

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 2.9260000345925

OPENEYE_Name (17~{R},19~{S},22~{S})-17,19-bis(diethylaminomethyl)-10,14-dimethyl-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-15-one

SMILES c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)CN(CC)CC)CN(CC)CC

Canonical_SMILES CCN(C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)CN(CC)CC)CC

InChI 1/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3

InChI_3D 1S/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3/t18-,21+,26-/m0/s1

AuxInfo 1/0/N:16,17,18,19,20,21,24,25,26,27,1,2,3,4,22,23,12,14,5,7,15,6,8,9,10,13,11,28,29,30,31,33,34,32,35,36,37/E:(1,2)(3,4)(7,8)(9,10)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11s21;s11s13s15;s22s24s25;s23s26s27;d11;s12s13;s14s15;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.2007,.8929,0;2.5827,2.0685,0;4.3052,1.8874,0;6.0278,1.7064,0;5.358,-1.4629,0;5.0097,.3051,0;6.3575,-1.4928,0;6.8109,.2512,0;8.2224,-4.4121,0;9.8181,-1.3374,0;9.4339,2.3922,0;9.2603,.2695,0;1.3053,4.187,0;5.4017,4.0346,0;7.2451,-1.9534,0;7.0624,1.219,0;8.1775,-3.4131,0;8.9754,-1.8757,0;8.7321,1.6798,0;8.2963,.0035,0;3.2872,.4862,0;3.4962,2.4752,0;1.6691,2.4752,0;5.2188,2.2941,0;5.9233,.7118,0;8.1327,-2.4141,0;8.0303,.9674,0;6.9413,2.1131,0;4.7581,-.6627,0;7.0041,-.73,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.4546,-1.9534,0;4.9012,-1.6662,0;5.3911,-.0182,0;6.2317,-1.9767,0;7.3106,.2362,0;7.7229,-4.4345,0;8.7219,-4.3896,0;8.2448,-4.9116,0;10.0873,-1.7587,0;9.549,-.916,0;10.2395,-1.0682,0;9.0777,2.7431,0;9.7901,2.0413,0;9.7848,2.7484,0;9.1273,.7515,0;9.7423,.4025,0;9.3933,-.2125,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;4.9044,4.0868,0;5.899,3.9823,0;5.454,4.5318,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.5785,1.3448,0;7.1882,1.7029,0;8.677,-3.3906,0;7.6781,-3.4355,0;8.7062,-1.4544,0;9.2446,-2.2971,0;8.3759,2.0307,0;9.0883,1.3289,0;7.8143,-.1295,0;8.4293,-.4785,0;

Duplicates CHEMBL102306_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p0.sdf

Formula	C₂₇H₃₉N₇O₃
MW	509.65
InChIKey	CGKYAZRUSFNWCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.37
logP	3.4199
PSA	79.2
MR	152.029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.16517
PM7_Total_Energy_ev	-6030.3745
PM7_Electronic_Energy_ev	-63494.15205
PM7_Dipole_Debye	4.11077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	510.58
PM7_COSMO_Volue_cubic_ang	631.51
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	2.9260000345925
OPENEYE_Name	(17~{R},19~{S},22~{S})-17,19-bis(diethylaminomethyl)-10,14-dimethyl-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-15-one
SMILES	c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)CN(CC)CC)CN(CC)CC
Canonical_SMILES	CCN(C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)CN(CC)CC)CC
InChI	1/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3
InChI_3D	1S/C27H39N7O3/c1-7-32(8-2)15-18-17-36-26-23-25(29-24-22(28-23)19-13-11-12-14-20(19)30(24)5)31(6)27(35)34(26)21(37-18)16-33(9-3)10-4/h11-14,18,21,26H,7-10,15-17H2,1-6H3/t18-,21+,26-/m0/s1
AuxInfo	1/0/N:16,17,18,19,20,21,24,25,26,27,1,2,3,4,22,23,12,14,5,7,15,6,8,9,10,13,11,28,29,30,31,33,34,32,35,36,37/E:(1,2)(3,4)(7,8)(9,10)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;s8;s12;;;;;;;;s14;s15;s16;s17;s18;s19;s6d8;s9d10;s7s9s20;s10s11s21;s11s13s15;s22s24s25;s23s26s27;d11;s12s13;s14s15;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.2007,.8929,0;2.5827,2.0685,0;4.3052,1.8874,0;6.0278,1.7064,0;5.358,-1.4629,0;5.0097,.3051,0;6.3575,-1.4928,0;6.8109,.2512,0;8.2224,-4.4121,0;9.8181,-1.3374,0;9.4339,2.3922,0;9.2603,.2695,0;1.3053,4.187,0;5.4017,4.0346,0;7.2451,-1.9534,0;7.0624,1.219,0;8.1775,-3.4131,0;8.9754,-1.8757,0;8.7321,1.6798,0;8.2963,.0035,0;3.2872,.4862,0;3.4962,2.4752,0;1.6691,2.4752,0;5.2188,2.2941,0;5.9233,.7118,0;8.1327,-2.4141,0;8.0303,.9674,0;6.9413,2.1131,0;4.7581,-.6627,0;7.0041,-.73,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.4546,-1.9534,0;4.9012,-1.6662,0;5.3911,-.0182,0;6.2317,-1.9767,0;7.3106,.2362,0;7.7229,-4.4345,0;8.7219,-4.3896,0;8.2448,-4.9116,0;10.0873,-1.7587,0;9.549,-.916,0;10.2395,-1.0682,0;9.0777,2.7431,0;9.7901,2.0413,0;9.7848,2.7484,0;9.1273,.7515,0;9.7423,.4025,0;9.3933,-.2125,0;.8162,4.083,0;1.7944,4.2909,0;1.2013,4.676,0;4.9044,4.0868,0;5.899,3.9823,0;5.454,4.5318,0;7.0148,-2.3972,0;7.4754,-1.5096,0;6.5785,1.3448,0;7.1882,1.7029,0;8.677,-3.3906,0;7.6781,-3.4355,0;8.7062,-1.4544,0;9.2446,-2.2971,0;8.3759,2.0307,0;9.0883,1.3289,0;7.8143,-.1295,0;8.4293,-.4785,0;
Duplicates	CHEMBL102306_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102306_p0.sdf