CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17100 (13337)

Formula C₁₇H₂₀N₆O₄

MW 372.38

InChIKey MGTLGARADRIKNV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.3829

PSA 120.48

MR 95.9822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.6609

PM7_Total_Energy_ev -4654.28185

PM7_Electronic_Energy_ev -34631.54719

PM7_Dipole_Debye 5.49881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev -2.032

PM7_COSMO_Area_square_ang 391.14

PM7_COSMO_Volue_cubic_ang 423.83

PM7_Electron_Affinity_ev 2.032

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -5.838

PM7_Electronigativity_ev 5.838

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 4.477436153441934

OPENEYE_Name [(4~{S})-4-isopropenylcyclohexen-1-yl]methyl ~{N}-(3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate

SMILES c1nc(c2n1c(=O)n(nn2)C)C(=O)NC(=O)OCC3=CCC(CC3)C(=C)C

Canonical_SMILES O=C(NC(=O)c1ncn2c1nnn(c2=O)C)OCC1=CC[C@H](CC1)C(=C)C

InChI 1/C17H20N6O4/c1-10(2)12-6-4-11(5-7-12)8-27-16(25)19-15(24)13-14-20-21-22(3)17(26)23(14)9-18-13/h4,9,12H,1,5-8H2,2-3H3,(H,19,24,25)/f/h19H

InChI_3D 1S/C17H20N6O4/c1-10(2)12-6-4-11(5-7-12)8-27-16(25)19-15(24)13-14-20-21-22(3)17(26)23(14)9-18-13/h4,9,12H,1,5-8H2,2-3H3,(H,19,24,25)/t12-/m1/s1

AuxInfo 1/1/N:7,15,16,4,12,11,13,17,1,9,5,14,2,3,8,10,6,18,23,19,20,22,21,25,26,24,27/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;s2;d7;;s4;s5;s12;s9s11s13;s9;;s5;d1s2;s3;d19;s1s3s6;s6s16s20;s8s10;d6;d8;d10;s10s17;s1;s4;s7;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s23;/rC:2.6938,1.3168,0;2.6938,-.3126,0;1.736,-.0013,0;5.2174,-5.2731,0;4.2387,-5.068,0;.868,1.5137,0;6.5909,-7.0371,0;3.0028,-1.2637,0;5.7089,-7.5083,0;2.6426,-2.9579,0;5.528,-6.2291,0;3.5673,-5.8091,0;3.8779,-6.7652,0;4.8598,-6.98,0;5.6759,-8.5077,0;-.8675,1.5033,0;3.9297,-4.1169,0;3.2858,.5022,0;.868,-.4979,0;;1.736,1.0058,0;0,1.0058,0;2.3336,-2.0068,0;.868,2.5137,0;3.9809,-1.4716,0;1.9734,-3.701,0;3.6207,-3.1658,0;2.8483,1.7923,0;5.5515,-4.901,0;7.0155,-7.3013,0;6.6074,-6.5374,0;5.969,-5.9935,0;5.8374,-6.6219,0;3.1256,-6.0434,0;3.2603,-5.4145,0;3.8585,-7.2648,0;3.3826,-6.8338,0;4.6716,-7.4432,0;5.1762,-8.4912,0;6.1756,-8.5242,0;5.6594,-9.0075,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;3.4541,-4.2714,0;4.4052,-3.9624,0;1.8445,-1.9028,0;

Duplicates DB17100

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17100.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17100.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17100.sdf

Formula	C₁₇H₂₀N₆O₄
MW	372.38
InChIKey	MGTLGARADRIKNV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.3829
PSA	120.48
MR	95.9822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.6609
PM7_Total_Energy_ev	-4654.28185
PM7_Electronic_Energy_ev	-34631.54719
PM7_Dipole_Debye	5.49881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	-2.032
PM7_COSMO_Area_square_ang	391.14
PM7_COSMO_Volue_cubic_ang	423.83
PM7_Electron_Affinity_ev	2.032
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-5.838
PM7_Electronigativity_ev	5.838
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	4.477436153441934
OPENEYE_Name	[(4~{S})-4-isopropenylcyclohexen-1-yl]methyl ~{N}-(3-methyl-4-oxo-imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate
SMILES	c1nc(c2n1c(=O)n(nn2)C)C(=O)NC(=O)OCC3=CCC(CC3)C(=C)C
Canonical_SMILES	O=C(NC(=O)c1ncn2c1nnn(c2=O)C)OCC1=CC[C@H](CC1)C(=C)C
InChI	1/C17H20N6O4/c1-10(2)12-6-4-11(5-7-12)8-27-16(25)19-15(24)13-14-20-21-22(3)17(26)23(14)9-18-13/h4,9,12H,1,5-8H2,2-3H3,(H,19,24,25)/f/h19H
InChI_3D	1S/C17H20N6O4/c1-10(2)12-6-4-11(5-7-12)8-27-16(25)19-15(24)13-14-20-21-22(3)17(26)23(14)9-18-13/h4,9,12H,1,5-8H2,2-3H3,(H,19,24,25)/t12-/m1/s1
AuxInfo	1/1/N:7,15,16,4,12,11,13,17,1,9,5,14,2,3,8,10,6,18,23,19,20,22,21,25,26,24,27/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;s2;d7;;s4;s5;s12;s9s11s13;s9;;s5;d1s2;s3;d19;s1s3s6;s6s16s20;s8s10;d6;d8;d10;s10s17;s1;s4;s7;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s23;/rC:2.6938,1.3168,0;2.6938,-.3126,0;1.736,-.0013,0;5.2174,-5.2731,0;4.2387,-5.068,0;.868,1.5137,0;6.5909,-7.0371,0;3.0028,-1.2637,0;5.7089,-7.5083,0;2.6426,-2.9579,0;5.528,-6.2291,0;3.5673,-5.8091,0;3.8779,-6.7652,0;4.8598,-6.98,0;5.6759,-8.5077,0;-.8675,1.5033,0;3.9297,-4.1169,0;3.2858,.5022,0;.868,-.4979,0;;1.736,1.0058,0;0,1.0058,0;2.3336,-2.0068,0;.868,2.5137,0;3.9809,-1.4716,0;1.9734,-3.701,0;3.6207,-3.1658,0;2.8483,1.7923,0;5.5515,-4.901,0;7.0155,-7.3013,0;6.6074,-6.5374,0;5.969,-5.9935,0;5.8374,-6.6219,0;3.1256,-6.0434,0;3.2603,-5.4145,0;3.8585,-7.2648,0;3.3826,-6.8338,0;4.6716,-7.4432,0;5.1762,-8.4912,0;6.1756,-8.5242,0;5.6594,-9.0075,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;3.4541,-4.2714,0;4.4052,-3.9624,0;1.8445,-1.9028,0;
Duplicates	DB17100
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17100.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17100.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17100.sdf