CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188874_p0 (2530885)

Formula C₂₈H₄₀N₇O₇P

MW 617.64

InChIKey ZJTCYSPTLFEVPH-MVWCNFJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 14

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.28

logP 1.522

PSA 178.55

MR 173.97

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.61631

PM7_Total_Energy_ev -7527.90509

PM7_Electronic_Energy_ev -75094.75364

PM7_Dipole_Debye 2.88284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 613.8

PM7_COSMO_Volue_cubic_ang 721.25

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.8560577451592755

OPENEYE_Name [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenyl-pyrimidine-4-carbonyl]amino]-3-oxo-propyl]phosphonic acid

SMILES c1ccc(cc1)c2nc(cc(n2)N3CCN(CC3)C)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP(=O)(O)O

Canonical_SMILES CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c1cc(nc(n1)c1ccccc1)N1CCN(CC1)C

InChI 1/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/f/h30,39-40H

InChI_3D 1S/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/t23-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,20,21,14,15,16,17,18,19,26,6,27,7,8,28,9,10,11,12,13,29,35,30,34,31,32,33,36,37,38,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40,41)/F:22,23,24,25,1,2,3,4,5,20,21,14,15,16,17,18,19,26,6,27,7,8,28,9,10,11,12,13,29,35,30,34,31,32,33,36,37,38,40,41,39,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;;;;s16;s17;s14;s15;;;s22;s24;s25;;s12s27;s8d10;d9s10;s9s14s15;s12s16s17;s13s18s19;s20s21s23;s11s28;d11;d12;d13;;;;s13s26;s27d39s40s41;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s35;s40;s41;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;;2.6023,1.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.2353,2.1326,0;-6.2455,2.121,0;1.7348,-1.9952,0;0,-1.9952,0;-3.7304,1.2609,0;-3.7354,2.9957,0;-4.7355,1.258,0;-4.7405,2.9928,0;1.7348,-3.0003,0;0,-3.0003,0;-10.743,1.242,0;.8674,-5.2578,0;-9.743,1.2449,0;-8.743,1.2478,0;-7.743,1.2507,0;-1.2403,3.8676,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-3.2353,2.1297,0;-5.2455,2.1239,0;.8674,-3.5078,0;-.8704,2.5026,0;-1.732,1.0001,0;-1.7328,1.268,0;-6.748,2.9856,0;.1246,4.2375,0;-1.6103,5.2325,0;-.2453,5.6025,0;-6.743,1.2536,0;-.7428,4.735,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;-3.2598,1.0921,0;-3.8154,.7682,0;-3.8232,3.4879,0;-3.2658,3.1672,0;-4.6463,.766,0;-5.2042,1.0838,0;-5.2102,3.1642,0;-4.6542,3.4853,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;-10.7415,.742,0;-10.7444,1.742,0;-11.243,1.2406,0;1.3674,-5.2578,0;.3674,-5.2578,0;.8674,-5.7578,0;-9.7444,1.7449,0;-9.7415,.7449,0;-8.7444,1.7478,0;-8.7415,.7478,0;-7.7444,1.7507,0;-7.7415,.7507,0;-.8066,3.6188,0;-1.6741,4.1163,0;-2.1716,3.2488,0;-.4381,2.7538,0;-1.6117,5.7325,0;.2547,5.6039,0;

Duplicates CHEMBL5188874_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p0.sdf

Formula	C₂₈H₄₀N₇O₇P
MW	617.64
InChIKey	ZJTCYSPTLFEVPH-MVWCNFJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	14
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.28
logP	1.522
PSA	178.55
MR	173.97
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.61631
PM7_Total_Energy_ev	-7527.90509
PM7_Electronic_Energy_ev	-75094.75364
PM7_Dipole_Debye	2.88284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	613.8
PM7_COSMO_Volue_cubic_ang	721.25
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.8560577451592755
OPENEYE_Name	[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-phenyl-pyrimidine-4-carbonyl]amino]-3-oxo-propyl]phosphonic acid
SMILES	c1ccc(cc1)c2nc(cc(n2)N3CCN(CC3)C)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP(=O)(O)O
Canonical_SMILES	CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c1cc(nc(n1)c1ccccc1)N1CCN(CC1)C
InChI	1/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/f/h30,39-40H
InChI_3D	1S/C28H40N7O7P/c1-3-4-18-42-28(38)35-16-14-34(15-17-35)27(37)23(20-43(39,40)41)30-26(36)22-19-24(33-12-10-32(2)11-13-33)31-25(29-22)21-8-6-5-7-9-21/h5-9,19,23H,3-4,10-18,20H2,1-2H3,(H,30,36)(H2,39,40,41)/t23-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,20,21,14,15,16,17,18,19,26,6,27,7,8,28,9,10,11,12,13,29,35,30,34,31,32,33,36,37,38,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40,41)/F:22,23,24,25,1,2,3,4,5,20,21,14,15,16,17,18,19,26,6,27,7,8,28,9,10,11,12,13,29,35,30,34,31,32,33,36,37,38,40,41,39,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;;;;s16;s17;s14;s15;;;s22;s24;s25;;s12s27;s8d10;d9s10;s9s14s15;s12s16s17;s13s18s19;s20s21s23;s11s28;d11;d12;d13;;;;s13s26;s27d39s40s41;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s35;s40;s41;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;;2.6023,1.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.2353,2.1326,0;-6.2455,2.121,0;1.7348,-1.9952,0;0,-1.9952,0;-3.7304,1.2609,0;-3.7354,2.9957,0;-4.7355,1.258,0;-4.7405,2.9928,0;1.7348,-3.0003,0;0,-3.0003,0;-10.743,1.242,0;.8674,-5.2578,0;-9.743,1.2449,0;-8.743,1.2478,0;-7.743,1.2507,0;-1.2403,3.8676,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-3.2353,2.1297,0;-5.2455,2.1239,0;.8674,-3.5078,0;-.8704,2.5026,0;-1.732,1.0001,0;-1.7328,1.268,0;-6.748,2.9856,0;.1246,4.2375,0;-1.6103,5.2325,0;-.2453,5.6025,0;-6.743,1.2536,0;-.7428,4.735,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;-3.2598,1.0921,0;-3.8154,.7682,0;-3.8232,3.4879,0;-3.2658,3.1672,0;-4.6463,.766,0;-5.2042,1.0838,0;-5.2102,3.1642,0;-4.6542,3.4853,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;-10.7415,.742,0;-10.7444,1.742,0;-11.243,1.2406,0;1.3674,-5.2578,0;.3674,-5.2578,0;.8674,-5.7578,0;-9.7444,1.7449,0;-9.7415,.7449,0;-8.7444,1.7478,0;-8.7415,.7478,0;-7.7444,1.7507,0;-7.7415,.7507,0;-.8066,3.6188,0;-1.6741,4.1163,0;-2.1716,3.2488,0;-.4381,2.7538,0;-1.6117,5.7325,0;.2547,5.6039,0;
Duplicates	CHEMBL5188874_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188874_p0.sdf