CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15163 (12276)

Formula C₂₈H₃₉N₆O₈P

MW 618.63

InChIKey FYXHWMQPCJOJCH-QQSDQZPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

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 0.66

logP 2.0574

PSA 184.54

MR 168.244

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.8288

PM7_Total_Energy_ev -7623.42809

PM7_Electronic_Energy_ev -74647.7122

PM7_Dipole_Debye 1.39922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 619.15

PM7_COSMO_Volue_cubic_ang 714.5

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.670889663074446

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

SMILES c1ccc(cc1)c2nc(cc(n2)N3CCC(C3)OC)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)N1CC[C@@H](C1)OC

InChI 1/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/f/h30,38-39H

InChI_3D 1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,14,15,16,17,18,19,26,6,20,27,7,21,8,28,9,10,11,12,13,29,34,30,32,33,31,35,36,37,38,39,40,42,41,43/E:(6,7)(8,9)(12,13)(14,15)(38,39,40)/F:22,23,24,25,1,2,3,4,5,14,15,16,17,18,19,26,6,20,27,7,21,8,28,9,10,11,12,13,29,34,30,32,33,31,35,36,37,39,40,38,42,41,43/E:(6,7)(8,9)(12,13)(14,15)(38,39)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;s14;;;s16;s17;;s14s20;;;s22;s24;s25;;s12s27;s8d10;d9s10;s9s15s20;s12s16s17;s13s18s19;s11s28;d11;d12;d13;;;;s13s26;s21s23;s27d38s39s40;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s39;s40;/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;.3642,-3.0394,0;.0592,-2.0872,0;-3.7304,1.2609,0;-3.7354,2.9957,0;-4.7355,1.258,0;-4.7405,2.9928,0;1.679,-2.0896,0;1.3657,-3.041,0;-10.743,1.242,0;4.0538,-3.6212,0;-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;-.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;3.0763,-3.4102,0;-.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;.4153,-3.5368,0;-.1252,-3.1418,0;-.398,-2.2896,0;-.1908,-1.6541,0;-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;1.9301,-1.6573,0;2.1351,-2.2945,0;1.3123,-3.5381,0;-10.7415,.742,0;-10.7444,1.742,0;-11.243,1.2406,0;4.1593,-3.1324,0;3.9483,-4.1099,0;4.5426,-3.7266,0;-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 DB15163

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15163.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15163.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15163.sdf

Formula	C₂₈H₃₉N₆O₈P
MW	618.63
InChIKey	FYXHWMQPCJOJCH-QQSDQZPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
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	0.66
logP	2.0574
PSA	184.54
MR	168.244
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.8288
PM7_Total_Energy_ev	-7623.42809
PM7_Electronic_Energy_ev	-74647.7122
PM7_Dipole_Debye	1.39922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	619.15
PM7_COSMO_Volue_cubic_ang	714.5
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.670889663074446
OPENEYE_Name	[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidine-4-carbonyl]amino]-3-oxo-propyl]phosphonic acid
SMILES	c1ccc(cc1)c2nc(cc(n2)N3CCC(C3)OC)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)N1CC[C@@H](C1)OC
InChI	1/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/f/h30,38-39H
InChI_3D	1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,14,15,16,17,18,19,26,6,20,27,7,21,8,28,9,10,11,12,13,29,34,30,32,33,31,35,36,37,38,39,40,42,41,43/E:(6,7)(8,9)(12,13)(14,15)(38,39,40)/F:22,23,24,25,1,2,3,4,5,14,15,16,17,18,19,26,6,20,27,7,21,8,28,9,10,11,12,13,29,34,30,32,33,31,35,36,37,39,40,38,42,41,43/E:(6,7)(8,9)(12,13)(14,15)(38,39)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;s14;;;s16;s17;;s14s20;;;s22;s24;s25;;s12s27;s8d10;d9s10;s9s15s20;s12s16s17;s13s18s19;s11s28;d11;d12;d13;;;;s13s26;s21s23;s27d38s39s40;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s34;s39;s40;/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;.3642,-3.0394,0;.0592,-2.0872,0;-3.7304,1.2609,0;-3.7354,2.9957,0;-4.7355,1.258,0;-4.7405,2.9928,0;1.679,-2.0896,0;1.3657,-3.041,0;-10.743,1.242,0;4.0538,-3.6212,0;-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;-.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;3.0763,-3.4102,0;-.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;.4153,-3.5368,0;-.1252,-3.1418,0;-.398,-2.2896,0;-.1908,-1.6541,0;-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;1.9301,-1.6573,0;2.1351,-2.2945,0;1.3123,-3.5381,0;-10.7415,.742,0;-10.7444,1.742,0;-11.243,1.2406,0;4.1593,-3.1324,0;3.9483,-4.1099,0;4.5426,-3.7266,0;-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	DB15163
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15163.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15163.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15163.sdf