CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198211_s0_p0 (2541135)

Formula C₂₆H₃₅N₆O₃P

MW 510.57

InChIKey JRMHQPNODYUUTP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 6.122

PSA 111.31

MR 147.872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.10154

PM7_Total_Energy_ev -5845.43541

PM7_Electronic_Energy_ev -60227.77959

PM7_Dipole_Debye 5.8346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.905

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 478.29

PM7_COSMO_Volue_cubic_ang 630.76

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 7.905

PM7_Energy_Gap_ev 6.735

PM7_Global_Hardness_ev 3.3675

PM7_Global_Softness_ev 0.2969561989606533

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -0.841875

PM7_Electrophilicity_ev 3.0570016703786194

OPENEYE_Name ~{N}1-[(~{R})-diethoxyphosphoryl(1-piperidyl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(N4CCCCC4)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](N1CCCCC1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC

InChI 1/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/f/h31H

InChI_3D 1S/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/t26-/m1/s1

AuxInfo 1/1/N:22,23,21,24,25,16,17,18,1,2,3,4,5,7,8,19,20,6,9,11,10,12,14,13,15,26,27,28,32,29,31,30,33,34,35,36/E:(1,2)(4,5)(7,8)(16,17)(34,35)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;;s2d9;s3;s4d6;s6d11;s5s10;;;s16;s16;s17;s18;s11;;;s22;s23;;d7s9;s8d15;d14s15;s19s20s26;s13s15;s12s26;;s24;s25;s26d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s31;s32;/rC:-.8675,.4975,0;;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;-1.1643,4.5065,0;-.6669,3.639,0;-.6668,5.374,0;.3383,3.639,0;.3384,5.374,0;6.0667,1.5076,0;5.5961,5.5064,0;2.5961,8.5065,0;4.5961,5.5065,0;2.5961,7.5065,0;2.5961,4.5065,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;.8461,4.5065,0;4.3332,.4948,0;2.596,3.5065,0;1.5961,5.5065,0;3.5961,5.5065,0;2.5961,6.5065,0;2.5961,5.5065,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-1.5477,4.8275,0;-1.5477,4.1855,0;-1.137,3.4689,0;-.5805,3.1465,0;-.5805,5.8665,0;-1.137,5.5441,0;.2505,3.1468,0;.8075,3.4661,0;.8075,5.5468,0;.2506,5.8662,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;5.5961,6.0064,0;5.5961,5.0064,0;6.0961,5.5064,0;3.0961,8.5065,0;2.0961,8.5065,0;2.5961,9.0065,0;4.5961,5.0065,0;4.5961,6.0065,0;2.0961,7.5065,0;3.0961,7.5065,0;3.0961,4.5065,0;4.7666,.2454,0;2.163,3.2565,0;

Duplicates CHEMBL5198211_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p0.sdf

Formula	C₂₆H₃₅N₆O₃P
MW	510.57
InChIKey	JRMHQPNODYUUTP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	6.122
PSA	111.31
MR	147.872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.10154
PM7_Total_Energy_ev	-5845.43541
PM7_Electronic_Energy_ev	-60227.77959
PM7_Dipole_Debye	5.8346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.905
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	478.29
PM7_COSMO_Volue_cubic_ang	630.76
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	7.905
PM7_Energy_Gap_ev	6.735
PM7_Global_Hardness_ev	3.3675
PM7_Global_Softness_ev	0.2969561989606533
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-0.841875
PM7_Electrophilicity_ev	3.0570016703786194
OPENEYE_Name	~{N}1-[(~{R})-diethoxyphosphoryl(1-piperidyl)methyl]-4-methyl-~{N}3-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(N4CCCCC4)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](N1CCCCC1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OCC
InChI	1/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/f/h31H
InChI_3D	1S/C26H35N6O3P/c1-4-34-36(33,35-5-2)26(32-16-7-6-8-17-32)29-22-12-11-20(3)24(18-22)31-25-28-15-13-23(30-25)21-10-9-14-27-19-21/h9-15,18-19,26,29H,4-8,16-17H2,1-3H3,(H,28,30,31)/t26-/m1/s1
AuxInfo	1/1/N:22,23,21,24,25,16,17,18,1,2,3,4,5,7,8,19,20,6,9,11,10,12,14,13,15,26,27,28,32,29,31,30,33,34,35,36/E:(1,2)(4,5)(7,8)(16,17)(34,35)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;;s2d9;s3;s4d6;s6d11;s5s10;;;s16;s16;s17;s18;s11;;;s22;s23;;d7s9;s8d15;d14s15;s19s20s26;s13s15;s12s26;;s24;s25;s26d33s34s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s31;s32;/rC:-.8675,.4975,0;;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;-1.1643,4.5065,0;-.6669,3.639,0;-.6668,5.374,0;.3383,3.639,0;.3384,5.374,0;6.0667,1.5076,0;5.5961,5.5064,0;2.5961,8.5065,0;4.5961,5.5065,0;2.5961,7.5065,0;2.5961,4.5065,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;.8461,4.5065,0;4.3332,.4948,0;2.596,3.5065,0;1.5961,5.5065,0;3.5961,5.5065,0;2.5961,6.5065,0;2.5961,5.5065,0;-1.3001,.2469,0;0,-.5,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-1.5477,4.8275,0;-1.5477,4.1855,0;-1.137,3.4689,0;-.5805,3.1465,0;-.5805,5.8665,0;-1.137,5.5441,0;.2505,3.1468,0;.8075,3.4661,0;.8075,5.5468,0;.2506,5.8662,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;5.5961,6.0064,0;5.5961,5.0064,0;6.0961,5.5064,0;3.0961,8.5065,0;2.0961,8.5065,0;2.5961,9.0065,0;4.5961,5.0065,0;4.5961,6.0065,0;2.0961,7.5065,0;3.0961,7.5065,0;3.0961,4.5065,0;4.7666,.2454,0;2.163,3.2565,0;
Duplicates	CHEMBL5198211_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198211_s0_p0.sdf