CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14998_t0 (12173)

Formula C₁₈H₂₃N₅O₃

MW 357.41

InChIKey ACSQLTBPYZSGBA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.1301

PSA 102.65

MR 103.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.47151

PM7_Total_Energy_ev -4334.00825

PM7_Electronic_Energy_ev -35163.05042

PM7_Dipole_Debye 2.90466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -1.566

PM7_COSMO_Area_square_ang 373.79

PM7_COSMO_Volue_cubic_ang 429.55

PM7_Electron_Affinity_ev 1.566

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -5.469

PM7_Electronigativity_ev 5.469

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 3.831662951575711

OPENEYE_Name (2~{S},4~{S})-~{N}-[(1~{S})-1-(hydroxymethyl)-2,2-dimethyl-propyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide

SMILES c1c[n+](cc(n1)n2c3c(c(n2)C(=O)NC(CO)C(C)(C)C)CC4C3C4)[O-]

Canonical_SMILES OC[C@H](C(C)(C)C)NC(=O)c1nn(c2c1C[C@H]1[C@@H]2C1)C1NCCN(C1)O

InChI 1/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/f/h20H

InChI_3D 1S/C18H29N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h10-11,13-14,19,24,26H,4-9H2,1-3H3,(H,20,25)/t10-,11-,13+,14?/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,10,9,3,16,12,11,4,17,7,5,6,8,18,19,23,20,22,21,26,25,24/E:(1,2,3)/F:m/E:m/CRV:22.5/rA:49cCCCCCCCCCCCCCCCCCCNNNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;d4;s3;s5;s4;;s6s10;s9s10s11;;;;;s16;s13s14s15s17;s1d7;d5;s6s7s20;s2d3;s8s17;s22;d8;s16;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s23;s26;/rC:0,-1.0051,0;;1.7348,0,0;4.1823,-1.8449,0;3.6811,-2.7102,0;3.5142,-1.1008,0;1.7348,-1.0051,0;4.0866,-3.6243,0;5.0964,-1.4394,0;4.6856,.5067,0;4.0154,-.2355,0;4.9933,-.4448,0;2.075,-6.1576,0;3.3946,-6.6662,0;2.5836,-4.838,0;4.8173,-4.9412,0;3.9032,-5.3466,0;2.9891,-5.7521,0;.8674,-1.5027,0;2.7033,-2.501,0;2.6001,-1.5063,0;.8674,.5075,0;3.4977,-4.4325,0;.8674,1.5075,0;5.081,-3.7302,0;5.7314,-4.5357,0;-.4327,-1.2557,0;-.4337,.2487,0;2.1685,.2487,0;5.5857,-1.3361,0;5.2503,-1.9152,0;4.3783,.9012,0;5.1274,.7409,0;3.6113,.059,0;5.4825,-.3415,0;2.2777,-6.6146,0;1.8722,-5.7005,0;1.6179,-6.3603,0;2.9375,-6.869,0;3.8516,-6.4635,0;3.5973,-7.1233,0;3.0407,-4.6353,0;2.1266,-5.0407,0;2.3809,-4.381,0;5.02,-5.3982,0;4.6146,-4.4841,0;4.1059,-5.8037,0;3.0005,-4.3796,0;6.1355,-4.8301,0;

Duplicates DB14998_t0;DB14998_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14998_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14998_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14998_t0.sdf

Formula	C₁₈H₂₃N₅O₃
MW	357.41
InChIKey	ACSQLTBPYZSGBA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.1301
PSA	102.65
MR	103.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.47151
PM7_Total_Energy_ev	-4334.00825
PM7_Electronic_Energy_ev	-35163.05042
PM7_Dipole_Debye	2.90466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-1.566
PM7_COSMO_Area_square_ang	373.79
PM7_COSMO_Volue_cubic_ang	429.55
PM7_Electron_Affinity_ev	1.566
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-5.469
PM7_Electronigativity_ev	5.469
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	3.831662951575711
OPENEYE_Name	(2~{S},4~{S})-~{N}-[(1~{S})-1-(hydroxymethyl)-2,2-dimethyl-propyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene-7-carboxamide
SMILES	c1c[n+](cc(n1)n2c3c(c(n2)C(=O)NC(CO)C(C)(C)C)CC4C3C4)[O-]
Canonical_SMILES	OC[C@H](C(C)(C)C)NC(=O)c1nn(c2c1C[C@H]1[C@@H]2C1)C1NCCN(C1)O
InChI	1/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/f/h20H
InChI_3D	1S/C18H29N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h10-11,13-14,19,24,26H,4-9H2,1-3H3,(H,20,25)/t10-,11-,13+,14?/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,10,9,3,16,12,11,4,17,7,5,6,8,18,19,23,20,22,21,26,25,24/E:(1,2,3)/F:m/E:m/CRV:22.5/rA:49cCCCCCCCCCCCCCCCCCCNNNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;d4;s3;s5;s4;;s6s10;s9s10s11;;;;;s16;s13s14s15s17;s1d7;d5;s6s7s20;s2d3;s8s17;s22;d8;s16;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s23;s26;/rC:0,-1.0051,0;;1.7348,0,0;4.1823,-1.8449,0;3.6811,-2.7102,0;3.5142,-1.1008,0;1.7348,-1.0051,0;4.0866,-3.6243,0;5.0964,-1.4394,0;4.6856,.5067,0;4.0154,-.2355,0;4.9933,-.4448,0;2.075,-6.1576,0;3.3946,-6.6662,0;2.5836,-4.838,0;4.8173,-4.9412,0;3.9032,-5.3466,0;2.9891,-5.7521,0;.8674,-1.5027,0;2.7033,-2.501,0;2.6001,-1.5063,0;.8674,.5075,0;3.4977,-4.4325,0;.8674,1.5075,0;5.081,-3.7302,0;5.7314,-4.5357,0;-.4327,-1.2557,0;-.4337,.2487,0;2.1685,.2487,0;5.5857,-1.3361,0;5.2503,-1.9152,0;4.3783,.9012,0;5.1274,.7409,0;3.6113,.059,0;5.4825,-.3415,0;2.2777,-6.6146,0;1.8722,-5.7005,0;1.6179,-6.3603,0;2.9375,-6.869,0;3.8516,-6.4635,0;3.5973,-7.1233,0;3.0407,-4.6353,0;2.1266,-5.0407,0;2.3809,-4.381,0;5.02,-5.3982,0;4.6146,-4.4841,0;4.1059,-5.8037,0;3.0005,-4.3796,0;6.1355,-4.8301,0;
Duplicates	DB14998_t0;DB14998_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14998_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14998_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14998_t0.sdf