CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01938_p7 (2174)

Formula C₁₆H₁₇N₄O

MW 281.34

InChIKey DKDILZBBFKZMRO-TUANUXGLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.4276

PSA 85.42

MR 83.6655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.29171

PM7_Total_Energy_ev -3227.45075

PM7_Electronic_Energy_ev -23285.50275

PM7_Dipole_Debye 19.35169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.958

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 305.22

PM7_COSMO_Volue_cubic_ang 341.08

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 10.958

PM7_Energy_Gap_ev 6.89

PM7_Global_Hardness_ev 3.445

PM7_Global_Softness_ev 0.29027576197387517

PM7_Chemical_Potential_ev -7.513

PM7_Electronigativity_ev 7.513

PM7_Back_Donation_Energy_ev -0.86125

PM7_Electrophilicity_ev 8.192332220609579

OPENEYE_Name [(1~{R})-1-(1~{H}-imidazol-5-ylmethyl)-2-(2-naphthylamino)-2-oxo-ethyl]ammonium

SMILES c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)[NH3+]

Canonical_SMILES O=C([C@@H](Cc1cnc[nH]1)[NH3+])Nc1ccc2c(c1)cccc2

InChI 1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/p+1/fC16H17N4O/h17,19-20H/q+1

InChI_3D 1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/p+1/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,8,9,10,11,12,13,16,14,19,17,18,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8;;s13;s14s15;s8d9;s9s13;s16;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s19;s19;s20;s19;/rC:-.3544,7.2879,0;.3186,6.5406,0;-1.3325,7.077,0;.0135,5.5825,0;-2.6231,5.9161,0;-2.935,4.9609,0;-1.2752,4.4233,0;;1.3131,.9519,0;-1.6452,6.1254,0;-.9712,5.379,0;-2.261,4.2144,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2006,7.7637,0;.8074,6.646,0;-1.667,7.4486,0;.3481,5.2109,0;-2.9577,6.2877,0;-3.424,4.8569,0;-.9396,4.0527,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.0587,3.1591,0;-3.6356,2.0322,0;

Duplicates DB01938_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p7.sdf

Formula	C₁₆H₁₇N₄O
MW	281.34
InChIKey	DKDILZBBFKZMRO-TUANUXGLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.4276
PSA	85.42
MR	83.6655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.29171
PM7_Total_Energy_ev	-3227.45075
PM7_Electronic_Energy_ev	-23285.50275
PM7_Dipole_Debye	19.35169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.958
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	305.22
PM7_COSMO_Volue_cubic_ang	341.08
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	10.958
PM7_Energy_Gap_ev	6.89
PM7_Global_Hardness_ev	3.445
PM7_Global_Softness_ev	0.29027576197387517
PM7_Chemical_Potential_ev	-7.513
PM7_Electronigativity_ev	7.513
PM7_Back_Donation_Energy_ev	-0.86125
PM7_Electrophilicity_ev	8.192332220609579
OPENEYE_Name	[(1~{R})-1-(1~{H}-imidazol-5-ylmethyl)-2-(2-naphthylamino)-2-oxo-ethyl]ammonium
SMILES	c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)[NH3+]
Canonical_SMILES	O=C([C@@H](Cc1cnc[nH]1)[NH3+])Nc1ccc2c(c1)cccc2
InChI	1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/p+1/fC16H17N4O/h17,19-20H/q+1
InChI_3D	1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/p+1/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,8,9,10,11,12,13,16,14,19,17,18,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;s6d7;d8;;s13;s14s15;s8d9;s9s13;s16;s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s19;s19;s20;s19;/rC:-.3544,7.2879,0;.3186,6.5406,0;-1.3325,7.077,0;.0135,5.5825,0;-2.6231,5.9161,0;-2.935,4.9609,0;-1.2752,4.4233,0;;1.3131,.9519,0;-1.6452,6.1254,0;-.9712,5.379,0;-2.261,4.2144,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2006,7.7637,0;.8074,6.646,0;-1.667,7.4486,0;.3481,5.2109,0;-2.9577,6.2877,0;-3.424,4.8569,0;-.9396,4.0527,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.0587,3.1591,0;-3.6356,2.0322,0;
Duplicates	DB01938_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01938_p7.sdf