CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101868_s0_p7 (2008)

Formula C₂₂H₂₈N₅O₃

MW 410.5

InChIKey BSIBGXRENHGRJA-ATXVJCJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.0026

PSA 92.97

MR 118.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.07783

PM7_Total_Energy_ev -4888.72075

PM7_Electronic_Energy_ev -39047.2963

PM7_Dipole_Debye 34.41645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -4.321

PM7_COSMO_Area_square_ang 458.94

PM7_COSMO_Volue_cubic_ang 502.02

PM7_Electron_Affinity_ev 4.321

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 5.264

PM7_Global_Hardness_ev 2.632

PM7_Global_Softness_ev 0.3799392097264438

PM7_Chemical_Potential_ev -6.953

PM7_Electronigativity_ev 6.953

PM7_Back_Donation_Energy_ev -0.658

PM7_Electrophilicity_ev 9.183930281155016

OPENEYE_Name [(2~{R})-2-hydroxy-3-[4-[[6-(2-methoxyanilino)pyrimidin-4-yl]amino]phenoxy]propyl]-dimethyl-ammonium

SMILES c1ccc(c(c1)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC

Canonical_SMILES COc1ccccc1Nc1ncnc(c1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O

InChI 1/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O3/h25-27H/q+1

InChI_3D 1S/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,20,21,10,11,22,13,12,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;s7d8;d6s12;d9;s9;;;;;;s20s21;d10s15;s10d16;s11s15;s12s16;s17s18s20;s22;s14s19;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;s27;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;-1.7393,2.9976,0;-.0043,3.0026,0;2.6054,-3.4976,0;-1.7422,4.0028,0;-.0072,4.0078,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;.8689,-4.5053,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;.8659,-3.5053,0;-.8791,5.513,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;-2.1712,2.7457,0;.4291,2.7532,0;2.6083,-3.9976,0;-2.1767,4.2502,0;.4258,4.2578,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;1.3689,-4.5038,0;.3689,-4.5068,0;.8703,-5.0053,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;

Duplicates CHEMBL101868_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p7.sdf

Formula	C₂₂H₂₈N₅O₃
MW	410.5
InChIKey	BSIBGXRENHGRJA-ATXVJCJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.0026
PSA	92.97
MR	118.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.07783
PM7_Total_Energy_ev	-4888.72075
PM7_Electronic_Energy_ev	-39047.2963
PM7_Dipole_Debye	34.41645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-4.321
PM7_COSMO_Area_square_ang	458.94
PM7_COSMO_Volue_cubic_ang	502.02
PM7_Electron_Affinity_ev	4.321
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	5.264
PM7_Global_Hardness_ev	2.632
PM7_Global_Softness_ev	0.3799392097264438
PM7_Chemical_Potential_ev	-6.953
PM7_Electronigativity_ev	6.953
PM7_Back_Donation_Energy_ev	-0.658
PM7_Electrophilicity_ev	9.183930281155016
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-[[6-(2-methoxyanilino)pyrimidin-4-yl]amino]phenoxy]propyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)OC
Canonical_SMILES	COc1ccccc1Nc1ncnc(c1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O
InChI	1/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/fC22H28N5O3/h25-27H/q+1
InChI_3D	1S/C22H27N5O3/c1-27(2)13-17(28)14-30-18-10-8-16(9-11-18)25-21-12-22(24-15-23-21)26-19-6-4-5-7-20(19)29-3/h4-12,15,17,28H,13-14H2,1-3H3,(H2,23,24,25,26)/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,6,4,5,7,8,9,20,21,10,11,22,13,12,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;s7d8;d6s12;d9;s9;;;;;;s20s21;d10s15;s10d16;s11s15;s12s16;s17s18s20;s22;s14s19;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;s27;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;-1.7393,2.9976,0;-.0043,3.0026,0;2.6054,-3.4976,0;-1.7422,4.0028,0;-.0072,4.0078,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;.8689,-4.5053,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;.8659,-3.5053,0;-.8791,5.513,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;-2.1712,2.7457,0;.4291,2.7532,0;2.6083,-3.9976,0;-2.1767,4.2502,0;.4258,4.2578,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;1.3689,-4.5038,0;.3689,-4.5068,0;.8703,-5.0053,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;
Duplicates	CHEMBL101868_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101868_s0_p7.sdf