CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11664_p0 (9362)

Formula C₁₂H₁₇N₂O₄P

MW 284.25

InChIKey QVDSEJDULKLHCG-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.7435

PSA 95.6

MR 73.2538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.82542

PM7_Total_Energy_ev -3435.027

PM7_Electronic_Energy_ev -22893.61174

PM7_Dipole_Debye 1.51027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 285.13

PM7_COSMO_Volue_cubic_ang 326.15

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 2.8550980468199127

OPENEYE_Name [3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate

SMILES c1cc2c(c(c[nH]2)CCN(C)C)c(c1)OP(=O)(O)O

Canonical_SMILES CN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C

InChI 1/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

AuxInfo 1/1/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15,16,17,18,19/E:(1,2)(15,16,17)/F:9,10,1,2,3,11,12,4,6,7,8,5,13,14,16,17,15,18,19/E:(1,2)(15,16)/rA:36nCCCCCCCCCCCCNNOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;;;;s8;d15s16s17s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8655,-3.2469,0;.5004,-3.6136,0;-.4987,-1.8811,0;.8671,-2.2478,0;.0008,-2.7473,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;.2501,-4.0465,0;-.9987,-1.8808,0;

Duplicates DB11664_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p0.sdf

Formula	C₁₂H₁₇N₂O₄P
MW	284.25
InChIKey	QVDSEJDULKLHCG-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.7435
PSA	95.6
MR	73.2538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.82542
PM7_Total_Energy_ev	-3435.027
PM7_Electronic_Energy_ev	-22893.61174
PM7_Dipole_Debye	1.51027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	285.13
PM7_COSMO_Volue_cubic_ang	326.15
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	2.8550980468199127
OPENEYE_Name	[3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
SMILES	c1cc2c(c(c[nH]2)CCN(C)C)c(c1)OP(=O)(O)O
Canonical_SMILES	CN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C
InChI	1/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)
AuxInfo	1/1/N:9,10,1,2,3,11,12,4,6,7,8,5,13,14,15,16,17,18,19/E:(1,2)(15,16,17)/F:9,10,1,2,3,11,12,4,6,7,8,5,13,14,16,17,15,18,19/E:(1,2)(15,16)/rA:36nCCCCCCCCCCCCNNOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s11;s4s7;s9s10s12;;;;s8;d15s16s17s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8655,-3.2469,0;.5004,-3.6136,0;-.4987,-1.8811,0;.8671,-2.2478,0;.0008,-2.7473,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;.2501,-4.0465,0;-.9987,-1.8808,0;
Duplicates	DB11664_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11664_p0.sdf