CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16057_t0 (12778)

Formula C₂₁H₂₅N₄O₆P

MW 460.43

InChIKey NWGZZGNICQFUHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.1962

PSA 121.33

MR 126.241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.83061

PM7_Total_Energy_ev -5604.12593

PM7_Electronic_Energy_ev -48894.65699

PM7_Dipole_Debye 10.23095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 434.01

PM7_COSMO_Volue_cubic_ang 546.29

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.2498060942678286

OPENEYE_Name 3-[5-[(1~{R})-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitro-phenoxy]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(cc(c1)Oc2cc(ccc2[N+](=O)[O-])C(C)OP(=O)(N3CC3)N4CC4)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1cccc(c1)Oc1cc(ccc1[N](=O)O)[C@H](OP(=O)(N1CC1)N1CC1)C)C

InChI 1/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3

InChI_3D 1S/C21H26N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3,(H,27,28)/t15-/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,5,3,4,14,15,16,17,6,7,21,9,8,11,10,12,13,24,22,23,25,27,26,28,29,30,31,32/E:(2,3)(9,10,11,12)(23,24)(27,28)/CRV:25.5/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7;s4;d5s6;s7d10;s8;;s14;;s16;;;;s9s18;s14s15;s16s17;s13s19s20;s10;s25;d13;d25;;s11s12;s21;s22s23d29s31;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:3.881,6.0032,0;4.3848,6.8671,0;4.7513,1.0029,0;5.7513,.9985,0;4.3823,5.132,0;5.8861,5.9973,0;4.7539,2.738,0;5.3848,6.8685,0;4.25,1.8682,0;6.2552,1.8683,0;5.3875,5.1246,0;5.759,2.7425,0;6.2598,8.3841,0;;1,0,0;-1.3682,2.3682,0;-1.3682,1.3682,0;2.5,2.8682,0;4.7598,9.2501,0;6.2598,10.1161,0;2.5,1.8682,0;.5,.8682,0;-.5,1.8682,0;5.7598,9.2501,0;7.2551,1.8639,0;7.7513,.9957,0;7.2598,8.3841,0;7.759,2.7277,0;.5,2.8682,0;6.2603,3.6078,0;1.5,1.8682,0;.5,1.8682,0;3.381,6.0047,0;4.1354,7.3005,0;4.5006,.5702,0;6,.5648,0;4.1304,4.7001,0;6.3861,5.998,0;4.5032,3.1706,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.8606,2.4548,0;-1.1975,2.8382,0;-1.1975,.8982,0;-1.8606,1.2816,0;2,2.8682,0;3,2.8682,0;2.5,3.3682,0;4.7598,8.7501,0;4.7598,9.7501,0;4.2598,9.2501,0;5.8268,10.3661,0;6.6928,9.8661,0;6.5098,10.5492,0;2.5,1.3682,0;

Duplicates DB16057_t0;DB16057_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16057_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16057_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16057_t0.sdf

Formula	C₂₁H₂₅N₄O₆P
MW	460.43
InChIKey	NWGZZGNICQFUHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.1962
PSA	121.33
MR	126.241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.83061
PM7_Total_Energy_ev	-5604.12593
PM7_Electronic_Energy_ev	-48894.65699
PM7_Dipole_Debye	10.23095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	434.01
PM7_COSMO_Volue_cubic_ang	546.29
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.2498060942678286
OPENEYE_Name	3-[5-[(1~{R})-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitro-phenoxy]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(cc(c1)Oc2cc(ccc2[N+](=O)[O-])C(C)OP(=O)(N3CC3)N4CC4)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1cccc(c1)Oc1cc(ccc1[N](=O)O)[C@H](OP(=O)(N1CC1)N1CC1)C)C
InChI	1/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3
InChI_3D	1S/C21H26N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3,(H,27,28)/t15-/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,5,3,4,14,15,16,17,6,7,21,9,8,11,10,12,13,24,22,23,25,27,26,28,29,30,31,32/E:(2,3)(9,10,11,12)(23,24)(27,28)/CRV:25.5/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7;s4;d5s6;s7d10;s8;;s14;;s16;;;;s9s18;s14s15;s16s17;s13s19s20;s10;s25;d13;d25;;s11s12;s21;s22s23d29s31;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:3.881,6.0032,0;4.3848,6.8671,0;4.7513,1.0029,0;5.7513,.9985,0;4.3823,5.132,0;5.8861,5.9973,0;4.7539,2.738,0;5.3848,6.8685,0;4.25,1.8682,0;6.2552,1.8683,0;5.3875,5.1246,0;5.759,2.7425,0;6.2598,8.3841,0;;1,0,0;-1.3682,2.3682,0;-1.3682,1.3682,0;2.5,2.8682,0;4.7598,9.2501,0;6.2598,10.1161,0;2.5,1.8682,0;.5,.8682,0;-.5,1.8682,0;5.7598,9.2501,0;7.2551,1.8639,0;7.7513,.9957,0;7.2598,8.3841,0;7.759,2.7277,0;.5,2.8682,0;6.2603,3.6078,0;1.5,1.8682,0;.5,1.8682,0;3.381,6.0047,0;4.1354,7.3005,0;4.5006,.5702,0;6,.5648,0;4.1304,4.7001,0;6.3861,5.998,0;4.5032,3.1706,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.8606,2.4548,0;-1.1975,2.8382,0;-1.1975,.8982,0;-1.8606,1.2816,0;2,2.8682,0;3,2.8682,0;2.5,3.3682,0;4.7598,8.7501,0;4.7598,9.7501,0;4.2598,9.2501,0;5.8268,10.3661,0;6.6928,9.8661,0;6.5098,10.5492,0;2.5,1.3682,0;
Duplicates	DB16057_t0;DB16057_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16057_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16057_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16057_t0.sdf