CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15034_p7 (12191)

Formula C₃₃H₃₄N₆O₇P

MW 657.64

InChIKey VHOZWHQPEJGPCC-RVRXYHQPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.29

logP 3.6319

PSA 166.86

MR 189.002

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.35783

PM7_Total_Energy_ev -7873.37555

PM7_Electronic_Energy_ev -94341.58559

PM7_Dipole_Debye 19.41452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.968

PM7_LUMO_Energy_ev 0.548

PM7_COSMO_Area_square_ang 485.86

PM7_COSMO_Volue_cubic_ang 744.32

PM7_Electron_Affinity_ev -0.548

PM7_Ionization_Energy_ev 4.968

PM7_Energy_Gap_ev 5.516

PM7_Global_Hardness_ev 2.758

PM7_Global_Softness_ev 0.36258158085569253

PM7_Chemical_Potential_ev -2.21

PM7_Electronigativity_ev 2.21

PM7_Back_Donation_Energy_ev -0.6895

PM7_Electrophilicity_ev 0.885442349528644

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}-tetrahydro-2~{H}-pyrazino[2,1-c][1,2,4]triazin-2-ium-6-yl]methyl]phenyl] phosphate

SMILES c1ccc(cc1)CNC(=O)N2C3C(N(C(=O)C(N3C(=O)C[NH+]2C)Cc4ccc(cc4)OP(=O)([O-])[O-])Cc5cccc6c5nccc6)C

Canonical_SMILES O=C1C[N@@H+](C)N([C@@H]2N1[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N([C@H]2C)Cc1cccc2c1nccc2)C(=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)/p-1/fC33H34N6O7P/h35-36H/q-1

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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:7.5938,3.1438,0;7.5965,4.1438,0;6.7293,2.6411,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;6.7259,4.6462,0;5.8587,3.1435,0;0,1.0089,0;-2.7566,7.4938,0;-2.1563,5.866,0;-3.6997,7.146,0;-3.0994,5.5181,0;3.4848,1.0014,0;1.7371,0,0;-1.9897,6.852,0;5.8526,4.1486,0;.8707,1.5185,0;1.7414,1.0089,0;-3.8759,6.1564,0;.8609,8.0257,0;-.0017,5.5188,0;4.1201,6.1482,0;1.7289,8.532,0;-.0018,6.5194,0;1.743,5.5187,0;1.7342,6.5243,0;2.0859,4.5794,0;4.325,7.7318,0;-.3478,7.4576,0;.8707,3.2685,0;4.9864,4.6484,0;2.6125,1.5125,0;.8625,7.0257,0;.8707,5.0185,0;2.6043,7.0229,0;2.6006,8.0306,0;4.1203,5.1482,0;-.0067,8.5231,0;-.867,5.0176,0;4.986,6.6484,0;-7.0553,6.8298,0;-6.9261,5.4215,0;-5.6471,6.9591,0;-5.5178,5.5508,0;-6.2866,6.1903,0;8.0269,2.8939,0;8.0298,4.3933,0;6.7302,2.1411,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;6.7272,5.1462,0;5.4265,2.8921,0;-.4338,1.2576,0;-2.6712,7.9864,0;-1.7714,5.5468,0;-4.0832,7.4668,0;-3.1826,5.0251,0;3.9191,1.2491,0;2.0493,8.9158,0;1.4062,8.9139,0;-.494,6.4315,0;2.235,5.6079,0;1.7346,7.0243,0;1.6162,4.4079,0;2.5556,4.7508,0;2.2574,4.1097,0;4.2396,7.2391,0;4.4103,8.2244,0;4.8176,7.6464,0;.1213,7.6306,0;-.5208,7.9267,0;1.3707,3.2685,0;.3707,3.2685,0;5.2363,5.0815,0;4.7365,4.2153,0;3.6873,4.8981,0;2.7706,8.5008,0;

Duplicates DB15034_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p7.sdf

Formula	C₃₃H₃₄N₆O₇P
MW	657.64
InChIKey	VHOZWHQPEJGPCC-RVRXYHQPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.29
logP	3.6319
PSA	166.86
MR	189.002
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.35783
PM7_Total_Energy_ev	-7873.37555
PM7_Electronic_Energy_ev	-94341.58559
PM7_Dipole_Debye	19.41452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.968
PM7_LUMO_Energy_ev	0.548
PM7_COSMO_Area_square_ang	485.86
PM7_COSMO_Volue_cubic_ang	744.32
PM7_Electron_Affinity_ev	-0.548
PM7_Ionization_Energy_ev	4.968
PM7_Energy_Gap_ev	5.516
PM7_Global_Hardness_ev	2.758
PM7_Global_Softness_ev	0.36258158085569253
PM7_Chemical_Potential_ev	-2.21
PM7_Electronigativity_ev	2.21
PM7_Back_Donation_Energy_ev	-0.6895
PM7_Electrophilicity_ev	0.885442349528644
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}-tetrahydro-2~{H}-pyrazino[2,1-c][1,2,4]triazin-2-ium-6-yl]methyl]phenyl] phosphate
SMILES	c1ccc(cc1)CNC(=O)N2C3C(N(C(=O)C(N3C(=O)C[NH+]2C)Cc4ccc(cc4)OP(=O)([O-])[O-])Cc5cccc6c5nccc6)C
Canonical_SMILES	O=C1C[N@@H+](C)N([C@@H]2N1[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N([C@H]2C)Cc1cccc2c1nccc2)C(=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)/p-1/fC33H34N6O7P/h35-36H/q-1
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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:7.5938,3.1438,0;7.5965,4.1438,0;6.7293,2.6411,0;;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;6.7259,4.6462,0;5.8587,3.1435,0;0,1.0089,0;-2.7566,7.4938,0;-2.1563,5.866,0;-3.6997,7.146,0;-3.0994,5.5181,0;3.4848,1.0014,0;1.7371,0,0;-1.9897,6.852,0;5.8526,4.1486,0;.8707,1.5185,0;1.7414,1.0089,0;-3.8759,6.1564,0;.8609,8.0257,0;-.0017,5.5188,0;4.1201,6.1482,0;1.7289,8.532,0;-.0018,6.5194,0;1.743,5.5187,0;1.7342,6.5243,0;2.0859,4.5794,0;4.325,7.7318,0;-.3478,7.4576,0;.8707,3.2685,0;4.9864,4.6484,0;2.6125,1.5125,0;.8625,7.0257,0;.8707,5.0185,0;2.6043,7.0229,0;2.6006,8.0306,0;4.1203,5.1482,0;-.0067,8.5231,0;-.867,5.0176,0;4.986,6.6484,0;-7.0553,6.8298,0;-6.9261,5.4215,0;-5.6471,6.9591,0;-5.5178,5.5508,0;-6.2866,6.1903,0;8.0269,2.8939,0;8.0298,4.3933,0;6.7302,2.1411,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;6.7272,5.1462,0;5.4265,2.8921,0;-.4338,1.2576,0;-2.6712,7.9864,0;-1.7714,5.5468,0;-4.0832,7.4668,0;-3.1826,5.0251,0;3.9191,1.2491,0;2.0493,8.9158,0;1.4062,8.9139,0;-.494,6.4315,0;2.235,5.6079,0;1.7346,7.0243,0;1.6162,4.4079,0;2.5556,4.7508,0;2.2574,4.1097,0;4.2396,7.2391,0;4.4103,8.2244,0;4.8176,7.6464,0;.1213,7.6306,0;-.5208,7.9267,0;1.3707,3.2685,0;.3707,3.2685,0;5.2363,5.0815,0;4.7365,4.2153,0;3.6873,4.8981,0;2.7706,8.5008,0;
Duplicates	DB15034_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15034_p7.sdf