CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11970_p0 (9694)

Formula C₂₇H₅₁N₈O₃P

MW 566.73

InChIKey QLVSJMZJSABWRX-DFPLMOFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.31

logP 3.9177

PSA 161.71

MR 166.084

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.80778

PM7_Total_Energy_ev -6559.17039

PM7_Electronic_Energy_ev -63628.64506

PM7_Dipole_Debye 3.87873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 618.23

PM7_COSMO_Volue_cubic_ang 724.18

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -4.033

PM7_Electronigativity_ev 4.033

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 1.7932843439911796

OPENEYE_Name 2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid

SMILES c1c(nc(nc1N)NCC2CCC(CC2)CNCCCNC3CCCCC3)N4CCN(CC4)CCP(=O)(O)O

Canonical_SMILES Nc1nc(NC[C@@H]2CC[C@H](CC2)CNCCCNC2CCCCC2)nc(c1)N1CCN(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)/f/h31,36-37H,28H2

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)/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:5,6,7,23,12,13,10,11,8,9,26,25,16,17,14,15,24,27,1,22,21,19,18,20,3,2,4,32,35,34,33,29,28,31,30,37,38,36,39/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)(36,37)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8543,13.8274,0;-1.1972,12.888,0;.1297,14.0059,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;-.5495,12.1193,0;.7773,13.2372,0;-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;.441,12.29,0;2.6052,2.5026,0;3.9054,7.5402,0;2.1732,9.5401,0;-3.4787,3.0002,0;1.3072,10.04,0;3.0393,9.0401,0;-4.3462,3.4977,0;.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;.4411,10.54,0;3.9053,8.5402,0;-5.7111,3.1277,0;-4.7162,4.8626,0;-6.0811,4.4926,0;-5.2136,3.9951,0;-.4327,-.2506,0;-.8558,14.3274,0;-1.3468,13.9138,0;-1.6302,13.138,0;-1.5182,12.5047,0;.5619,14.2572,0;-.0432,14.4751,0;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;-.9825,11.8693,0;-.3794,11.6491,0;1.2118,12.9898,0;1.0972,13.6215,0;-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;.9338,12.2051,0;3.1052,2.5011,0;2.1052,2.504,0;3.4054,7.5401,0;4.4054,7.5402,0;2.4232,9.9731,0;1.9232,9.1071,0;-3.23,3.4339,0;-3.7275,2.5664,0;1.0572,9.607,0;1.5571,10.4731,0;3.2892,9.4731,0;2.7893,8.6071,0;-4.5949,3.0639,0;-4.0974,3.9314,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;.0081,10.29,0;4.3383,8.7902,0;-4.9674,5.2949,0;-6.5134,4.2414,0;

Duplicates DB11970_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p0.sdf

Formula	C₂₇H₅₁N₈O₃P
MW	566.73
InChIKey	QLVSJMZJSABWRX-DFPLMOFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.31
logP	3.9177
PSA	161.71
MR	166.084
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.80778
PM7_Total_Energy_ev	-6559.17039
PM7_Electronic_Energy_ev	-63628.64506
PM7_Dipole_Debye	3.87873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	618.23
PM7_COSMO_Volue_cubic_ang	724.18
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-4.033
PM7_Electronigativity_ev	4.033
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	1.7932843439911796
OPENEYE_Name	2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
SMILES	c1c(nc(nc1N)NCC2CCC(CC2)CNCCCNC3CCCCC3)N4CCN(CC4)CCP(=O)(O)O
Canonical_SMILES	Nc1nc(NC[C@@H]2CC[C@H](CC2)CNCCCNC2CCCCC2)nc(c1)N1CCN(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)/f/h31,36-37H,28H2
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)/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:5,6,7,23,12,13,10,11,8,9,26,25,16,17,14,15,24,27,1,22,21,19,18,20,3,2,4,32,35,34,33,29,28,31,30,37,38,36,39/E:(2,3)(5,6)(7,8)(9,10)(13,14)(15,16)(36,37)/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8543,13.8274,0;-1.1972,12.888,0;.1297,14.0059,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;-.5495,12.1193,0;.7773,13.2372,0;-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;.441,12.29,0;2.6052,2.5026,0;3.9054,7.5402,0;2.1732,9.5401,0;-3.4787,3.0002,0;1.3072,10.04,0;3.0393,9.0401,0;-4.3462,3.4977,0;.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;.4411,10.54,0;3.9053,8.5402,0;-5.7111,3.1277,0;-4.7162,4.8626,0;-6.0811,4.4926,0;-5.2136,3.9951,0;-.4327,-.2506,0;-.8558,14.3274,0;-1.3468,13.9138,0;-1.6302,13.138,0;-1.5182,12.5047,0;.5619,14.2572,0;-.0432,14.4751,0;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;-.9825,11.8693,0;-.3794,11.6491,0;1.2118,12.9898,0;1.0972,13.6215,0;-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;.9338,12.2051,0;3.1052,2.5011,0;2.1052,2.504,0;3.4054,7.5401,0;4.4054,7.5402,0;2.4232,9.9731,0;1.9232,9.1071,0;-3.23,3.4339,0;-3.7275,2.5664,0;1.0572,9.607,0;1.5571,10.4731,0;3.2892,9.4731,0;2.7893,8.6071,0;-4.5949,3.0639,0;-4.0974,3.9314,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.0346,1.2513,0;.0081,10.29,0;4.3383,8.7902,0;-4.9674,5.2949,0;-6.5134,4.2414,0;
Duplicates	DB11970_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11970_p0.sdf