CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11970_p7 (9695)

Formula C₂₇H₅₂N₈O₃P

MW 567.73

InChIKey QLVSJMZJSABWRX-IKXFRFBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.98

logP 1.2977

PSA 172.07

MR 169.562

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.06759

PM7_Total_Energy_ev -6565.10778

PM7_Electronic_Energy_ev -77070.96716

PM7_Dipole_Debye 5.67136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.824

PM7_LUMO_Energy_ev -2.061

PM7_COSMO_Area_square_ang 507.85

PM7_COSMO_Volue_cubic_ang 697.05

PM7_Electron_Affinity_ev 2.061

PM7_Ionization_Energy_ev 10.824

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -6.4425

PM7_Electronigativity_ev 6.4425

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 4.7364836528586105

OPENEYE_Name [4-[[[4-amino-6-[4-(2-phosphonatoethyl)piperazin-4-ium-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl-[3-(cyclohexylammonio)propyl]ammonium

SMILES c1c(nc(nc1N)NCC2CCC(CC2)C[NH2+]CCC[NH2+]C3CCCCC3)N4CC[NH+](CC4)CCP(=O)([O-])[O-]

Canonical_SMILES Nc1nc(NC[C@@H]2CC[C@H](CC2)C[NH2+]CCC[NH2+]C2CCCCC2)nc(c1)N1CC[N@H+](CC1)CCP(=O)(O)O

InChI 1/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)/p+1/fC27H52N8O3P/h29-31,34H,28H2/q+1

InChI_3D 1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)/p+3/t22-,23-

AuxInfo 1/1/N:5,6,7,23,12,13,10,11,8,9,26,25,16,17,14,15,24,27,1,22,21,19,18,20,3,2,4,32,35,34,33,29,28,31,30,36,37,38,39/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)(36,37,38)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+N+OO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s8;s9;s6;s7;;;s14;s15;s8s9;s10s11;s12s13;s18;s19;;;s23;s23;s24;s2d4;d3s4;s2s14s15;s16s17s24;s3;s4s21;s20s25;s22s26;;;;s27d36s37s38;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s34;s35;s31;s34;s35;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.2003,15.8277,0;5.5432,14.8883,0;4.2163,16.0061,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;4.8956,14.1196,0;3.5687,15.2373,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;2.6102,4.2526,0;3.9054,5.7902,0;3.9051,14.2902,0;2.6052,2.5026,0;3.9054,7.5402,0;3.9052,10.5402,0;-4.3332,2.1905,0;3.9052,11.5402,0;3.9053,9.5402,0;-5.3171,2.0121,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;.8674,-1.4976,0;2.6023,1.5026,0;3.9051,12.5402,0;3.9053,8.5402,0;-6.1227,.8497,0;-6.4795,2.8177,0;-7.2851,1.6553,0;-6.3011,1.8337,0;-.4327,-.2506,0;5.2017,16.3277,0;5.6928,15.9141,0;5.9762,15.1383,0;5.8643,14.505,0;3.784,16.2574,0;4.3891,16.4753,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;5.3286,13.8696,0;4.7255,13.6494,0;3.1342,14.9899,0;3.2488,15.6216,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;2.1177,4.1662,0;4.3982,5.8751,0;3.4123,14.2052,0;3.1052,2.5011,0;2.1052,2.504,0;3.4054,7.5401,0;4.4054,7.5402,0;4.4052,10.5402,0;3.4052,10.5401,0;-4.4224,2.6825,0;-4.244,1.6985,0;3.4052,11.5401,0;4.4052,11.5402,0;4.4053,9.5402,0;3.4053,9.5401,0;-5.2279,1.5201,0;-5.4063,2.5041,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;4.4051,12.5402,0;3.4053,8.5401,0;-2.7827,2.9723,0;3.4051,12.5401,0;4.4053,8.5402,0;

Duplicates DB11970_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p7.sdf

Formula	C₂₇H₅₂N₈O₃P
MW	567.73
InChIKey	QLVSJMZJSABWRX-IKXFRFBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.98
logP	1.2977
PSA	172.07
MR	169.562
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.06759
PM7_Total_Energy_ev	-6565.10778
PM7_Electronic_Energy_ev	-77070.96716
PM7_Dipole_Debye	5.67136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.824
PM7_LUMO_Energy_ev	-2.061
PM7_COSMO_Area_square_ang	507.85
PM7_COSMO_Volue_cubic_ang	697.05
PM7_Electron_Affinity_ev	2.061
PM7_Ionization_Energy_ev	10.824
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-6.4425
PM7_Electronigativity_ev	6.4425
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	4.7364836528586105
OPENEYE_Name	[4-[[[4-amino-6-[4-(2-phosphonatoethyl)piperazin-4-ium-1-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]methyl-[3-(cyclohexylammonio)propyl]ammonium
SMILES	c1c(nc(nc1N)NCC2CCC(CC2)C[NH2+]CCC[NH2+]C3CCCCC3)N4CC[NH+](CC4)CCP(=O)([O-])[O-]
Canonical_SMILES	Nc1nc(NC[C@@H]2CC[C@H](CC2)C[NH2+]CCC[NH2+]C2CCCCC2)nc(c1)N1CC[N@H+](CC1)CCP(=O)(O)O
InChI	1/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)/p+1/fC27H52N8O3P/h29-31,34H,28H2/q+1
InChI_3D	1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)/p+3/t22-,23-
AuxInfo	1/1/N:5,6,7,23,12,13,10,11,8,9,26,25,16,17,14,15,24,27,1,22,21,19,18,20,3,2,4,32,35,34,33,29,28,31,30,36,37,38,39/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)(36,37,38)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNN+N+OO-O-PHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;;s8;s9;s6;s7;;;s14;s15;s8s9;s10s11;s12s13;s18;s19;;;s23;s23;s24;s2d4;d3s4;s2s14s15;s16s17s24;s3;s4s21;s20s25;s22s26;;;;s27d36s37s38;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s34;s35;s31;s34;s35;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.2003,15.8277,0;5.5432,14.8883,0;4.2163,16.0061,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;4.8956,14.1196,0;3.5687,15.2373,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;2.6102,4.2526,0;3.9054,5.7902,0;3.9051,14.2902,0;2.6052,2.5026,0;3.9054,7.5402,0;3.9052,10.5402,0;-4.3332,2.1905,0;3.9052,11.5402,0;3.9053,9.5402,0;-5.3171,2.0121,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;.8674,-1.4976,0;2.6023,1.5026,0;3.9051,12.5402,0;3.9053,8.5402,0;-6.1227,.8497,0;-6.4795,2.8177,0;-7.2851,1.6553,0;-6.3011,1.8337,0;-.4327,-.2506,0;5.2017,16.3277,0;5.6928,15.9141,0;5.9762,15.1383,0;5.8643,14.505,0;3.784,16.2574,0;4.3891,16.4753,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;5.3286,13.8696,0;4.7255,13.6494,0;3.1342,14.9899,0;3.2488,15.6216,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;2.1177,4.1662,0;4.3982,5.8751,0;3.4123,14.2052,0;3.1052,2.5011,0;2.1052,2.504,0;3.4054,7.5401,0;4.4054,7.5402,0;4.4052,10.5402,0;3.4052,10.5401,0;-4.4224,2.6825,0;-4.244,1.6985,0;3.4052,11.5401,0;4.4052,11.5402,0;4.4053,9.5402,0;3.4053,9.5401,0;-5.2279,1.5201,0;-5.4063,2.5041,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;4.4051,12.5402,0;3.4053,8.5401,0;-2.7827,2.9723,0;3.4051,12.5401,0;4.4053,8.5402,0;
Duplicates	DB11970_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p7.sdf