CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03641 (3924)

Formula C₉H₁₅N₃O₁₀P₂

MW 387.18

InChIKey COFNIXBQVWFHTR-GZHWBGTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.52

logP -1.6248

PSA 220.03

MR 76.6446

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.43858

PM7_Total_Energy_ev -5174.72665

PM7_Electronic_Energy_ev -35441.0286

PM7_Dipole_Debye 8.35568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 326.27

PM7_COSMO_Volue_cubic_ang 378.27

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 2.7289627322404373

OPENEYE_Name [[[(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]amino]phosphonic acid

SMILES c1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)(NP(=O)(O)O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(NP(=O)(O)O)O)n1ccc(=O)[nH]c1=O

InChI 1/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/f/h10-11,16-17,19H

InChI_3D 1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:1,2,5,9,6,7,3,8,4,10,12,11,18,13,14,15,19,20,16,21,22,17,23,24/E:(16,17,18)(19,20)/F:1,2,5,9,6,7,3,8,4,10,12,11,18,13,14,19,20,15,21,16,22,17,23,24/E:(16,17)/rA:39cCCCCCCCCCNNNOOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;;d3;d4;;;s7s8;s6;;;;s9;s12d15s19s20;s12d16s21s22;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s12;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-4.6537,.9597,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.0207,.5971,0;-4.2843,2.3248,0;-.1273,2.406,0;-1.0843,5.1667,0;-5.0164,2.3267,0;-6.3833,1.964,0;-3.2886,.5903,0;-2.9192,1.9554,0;-5.5185,1.4619,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-4.655,.4597,0;-.9789,5.6555,0;-5.2653,2.7603,0;-6.8169,1.7151,0;-2.7886,.5891,0;

Duplicates DB03641

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03641.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03641.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03641.sdf

Formula	C₉H₁₅N₃O₁₀P₂
MW	387.18
InChIKey	COFNIXBQVWFHTR-GZHWBGTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.52
logP	-1.6248
PSA	220.03
MR	76.6446
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.43858
PM7_Total_Energy_ev	-5174.72665
PM7_Electronic_Energy_ev	-35441.0286
PM7_Dipole_Debye	8.35568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	326.27
PM7_COSMO_Volue_cubic_ang	378.27
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	2.7289627322404373
OPENEYE_Name	[[[(2~{R},3~{S},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]amino]phosphonic acid
SMILES	c1cn(c(=O)[nH]c1=O)C2CC(C(O2)COP(=O)(NP(=O)(O)O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(NP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
InChI	1/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/f/h10-11,16-17,19H
InChI_3D	1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:1,2,5,9,6,7,3,8,4,10,12,11,18,13,14,15,19,20,16,21,22,17,23,24/E:(16,17,18)(19,20)/F:1,2,5,9,6,7,3,8,4,10,12,11,18,13,14,19,20,15,21,16,22,17,23,24/E:(16,17)/rA:39cCCCCCCCCCNNNOOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;;d3;d4;;;s7s8;s6;;;;s9;s12d15s19s20;s12d16s21s22;s1;s2;s5;s5;s6;s7;s8;s9;s9;s10;s12;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-4.6537,.9597,0;.8674,-1.4976,0;2.6023,1.5026,0;-6.0207,.5971,0;-4.2843,2.3248,0;-.1273,2.406,0;-1.0843,5.1667,0;-5.0164,2.3267,0;-6.3833,1.964,0;-3.2886,.5903,0;-2.9192,1.9554,0;-5.5185,1.4619,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-4.655,.4597,0;-.9789,5.6555,0;-5.2653,2.7603,0;-6.8169,1.7151,0;-2.7886,.5891,0;
Duplicates	DB03641
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03641.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03641.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03641.sdf