CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15034_p0 (12190)

Formula C₃₃H₃₅N₆O₇P

MW 658.65

InChIKey VHOZWHQPEJGPCC-KOUIBUGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.62

logP 3.4177

PSA 165.66

MR 188.039

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.90538

PM7_Total_Energy_ev -7887.1548

PM7_Electronic_Energy_ev -88398.77463

PM7_Dipole_Debye 6.2419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 542.65

PM7_COSMO_Volue_cubic_ang 768.76

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.2767426137875963

OPENEYE_Name [4-[[(2~{R},6~{S},9~{S},9~{a}~{S})-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(8-quinolylmethyl)-3,6,9,9~{a}-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate

SMILES c1ccc(cc1)CNC(=O)N2C3C(N(C(=O)C(N3C(=O)CN2C)Cc4ccc(cc4)OP(=O)(O)O)Cc5cccc6c5nccc6)C

Canonical_SMILES O=C(N1N(C)CC(=O)N2[C@@H]1[C@H](C)N(Cc1cccc3c1nccc3)C(=O)[C@@H]2Cc1ccc(cc1)OP(=O)(O)O)NCc1ccccc1

InChI 1/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/f/h35,43-44H

InChI_3D 1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1

AuxInfo 1/1/N:29,30,1,2,3,4,5,8,9,6,10,7,11,12,13,14,15,31,33,32,25,27,17,18,16,19,21,26,22,20,28,23,24,34,39,38,36,35,37,40,41,42,43,44,45,46,47/E:(4,5)(8,9)(13,14)(15,16)(43,44,45)/F:29,30,1,2,3,4,5,8,9,6,10,7,11,12,13,14,15,31,33,32,25,27,17,18,16,19,21,26,22,20,28,23,24,34,39,38,36,35,37,40,41,42,44,45,43,46,47/E:(4,5)(8,9)(13,14)(15,16)(43,44)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;;;d11;s12;s5;s6s7;s11d12;d8s9;d10;d16s19;s13d14;;;;s22;s23;;s27;s27;;s17s26;s19;s18;d15s20;s22s26s28;s23s27s32;s24s28;s25s30s37;s24s33;d22;d23;d24;;;;s21;d43s44s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s44;s45;/rC:-6.7245,3.89,0;-5.8598,3.3877,0;-6.7277,4.89,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-4.9894,3.8905,0;-5.8573,5.3928,0;0,1.0089,0;4.7891,4.3597,0;5.0889,6.0686,0;5.7792,4.186,0;6.079,5.8949,0;3.4848,1.0014,0;1.7371,0,0;4.449,5.3001,0;-4.9838,4.8956,0;.8707,1.5185,0;1.7414,1.0089,0;6.4292,4.9527,0;.8711,7.2779,0;1.7422,4.7705,0;-2.3858,5.3963,0;.0059,7.7804,0;1.7404,5.7753,0;-.0025,4.7714,0;.0033,5.7743,0;-.3457,3.8322,0;-1.7297,7.7795,0;3.464,5.4729,0;.8707,2.5185,0;-4.1179,5.3959,0;2.6125,1.5125,0;.8748,6.2762,0;.8707,4.2685,0;-.8705,6.2717,0;-.865,7.2773,0;-3.252,5.8961,0;1.7368,7.7784,0;2.6084,4.2708,0;-2.3855,4.3963,0;8.8385,2.7715,0;9.4351,4.0537,0;7.5563,3.3681,0;8.1528,4.6503,0;8.4957,3.7109,0;-7.1575,3.6399,0;-5.8604,2.8877,0;-7.1612,5.1392,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-4.5571,3.6393,0;-5.8589,5.8928,0;-.4338,1.2576,0;4.4675,3.9769,0;4.9168,6.538,0;5.9492,3.7158,0;6.3989,6.2791,0;3.9191,1.2491,0;.3279,8.1629,0;-.3153,8.1636,0;1.9114,6.2451,0;-.4946,4.86,0;.4355,5.5228,0;-.8153,4.0038,0;.1239,3.6606,0;-.5173,3.3626,0;-1.4785,8.2119,0;-1.9808,7.3472,0;-2.162,8.0307,0;3.5504,5.9654,0;3.3776,4.9804,0;1.3707,2.5185,0;.3707,2.5185,0;-3.8677,4.9629,0;-4.368,5.8288,0;-3.2521,6.3961,0;9.8184,3.7327,0;7.4699,2.8756,0;

Duplicates DB15034_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p0.sdf

Formula	C₃₃H₃₅N₆O₇P
MW	658.65
InChIKey	VHOZWHQPEJGPCC-KOUIBUGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.62
logP	3.4177
PSA	165.66
MR	188.039
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.90538
PM7_Total_Energy_ev	-7887.1548
PM7_Electronic_Energy_ev	-88398.77463
PM7_Dipole_Debye	6.2419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	542.65
PM7_COSMO_Volue_cubic_ang	768.76
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.2767426137875963
OPENEYE_Name	[4-[[(2~{R},6~{S},9~{S},9~{a}~{S})-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(8-quinolylmethyl)-3,6,9,9~{a}-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
SMILES	c1ccc(cc1)CNC(=O)N2C3C(N(C(=O)C(N3C(=O)CN2C)Cc4ccc(cc4)OP(=O)(O)O)Cc5cccc6c5nccc6)C
Canonical_SMILES	O=C(N1N(C)CC(=O)N2[C@@H]1[C@H](C)N(Cc1cccc3c1nccc3)C(=O)[C@@H]2Cc1ccc(cc1)OP(=O)(O)O)NCc1ccccc1
InChI	1/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/f/h35,43-44H
InChI_3D	1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1
AuxInfo	1/1/N:29,30,1,2,3,4,5,8,9,6,10,7,11,12,13,14,15,31,33,32,25,27,17,18,16,19,21,26,22,20,28,23,24,34,39,38,36,35,37,40,41,42,43,44,45,46,47/E:(4,5)(8,9)(13,14)(15,16)(43,44,45)/F:29,30,1,2,3,4,5,8,9,6,10,7,11,12,13,14,15,31,33,32,25,27,17,18,16,19,21,26,22,20,28,23,24,34,39,38,36,35,37,40,41,42,44,45,43,46,47/E:(4,5)(8,9)(13,14)(15,16)(43,44)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;;;d11;s12;s5;s6s7;s11d12;d8s9;d10;d16s19;s13d14;;;;s22;s23;;s27;s27;;s17s26;s19;s18;d15s20;s22s26s28;s23s27s32;s24s28;s25s30s37;s24s33;d22;d23;d24;;;;s21;d43s44s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s44;s45;/rC:-6.7245,3.89,0;-5.8598,3.3877,0;-6.7277,4.89,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-4.9894,3.8905,0;-5.8573,5.3928,0;0,1.0089,0;4.7891,4.3597,0;5.0889,6.0686,0;5.7792,4.186,0;6.079,5.8949,0;3.4848,1.0014,0;1.7371,0,0;4.449,5.3001,0;-4.9838,4.8956,0;.8707,1.5185,0;1.7414,1.0089,0;6.4292,4.9527,0;.8711,7.2779,0;1.7422,4.7705,0;-2.3858,5.3963,0;.0059,7.7804,0;1.7404,5.7753,0;-.0025,4.7714,0;.0033,5.7743,0;-.3457,3.8322,0;-1.7297,7.7795,0;3.464,5.4729,0;.8707,2.5185,0;-4.1179,5.3959,0;2.6125,1.5125,0;.8748,6.2762,0;.8707,4.2685,0;-.8705,6.2717,0;-.865,7.2773,0;-3.252,5.8961,0;1.7368,7.7784,0;2.6084,4.2708,0;-2.3855,4.3963,0;8.8385,2.7715,0;9.4351,4.0537,0;7.5563,3.3681,0;8.1528,4.6503,0;8.4957,3.7109,0;-7.1575,3.6399,0;-5.8604,2.8877,0;-7.1612,5.1392,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-4.5571,3.6393,0;-5.8589,5.8928,0;-.4338,1.2576,0;4.4675,3.9769,0;4.9168,6.538,0;5.9492,3.7158,0;6.3989,6.2791,0;3.9191,1.2491,0;.3279,8.1629,0;-.3153,8.1636,0;1.9114,6.2451,0;-.4946,4.86,0;.4355,5.5228,0;-.8153,4.0038,0;.1239,3.6606,0;-.5173,3.3626,0;-1.4785,8.2119,0;-1.9808,7.3472,0;-2.162,8.0307,0;3.5504,5.9654,0;3.3776,4.9804,0;1.3707,2.5185,0;.3707,2.5185,0;-3.8677,4.9629,0;-4.368,5.8288,0;-3.2521,6.3961,0;9.8184,3.7327,0;7.4699,2.8756,0;
Duplicates	DB15034_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p0.sdf