CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13225_p7 (10956)

Formula C₁₈H₂₂N₃O

MW 296.39

InChIKey QPGGEKPRGVJKQB-RWCIKIIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.1999

PSA 31.37

MR 93.6167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.15736

PM7_Total_Energy_ev -3354.93246

PM7_Electronic_Energy_ev -27484.18732

PM7_Dipole_Debye 10.02028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.945

PM7_LUMO_Energy_ev -3.248

PM7_COSMO_Area_square_ang 315.27

PM7_COSMO_Volue_cubic_ang 372.3

PM7_Electron_Affinity_ev 3.248

PM7_Ionization_Energy_ev 10.945

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -7.0965

PM7_Electronigativity_ev 7.0965

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 6.542849454332857

OPENEYE_Name dimethyl-[2-(11-methyl-6-oxo-benzo[b][1,4]benzodiazepin-5-yl)ethyl]ammonium

SMILES c1ccc2c(c1)C(=O)N(c3ccccc3N2C)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1c2ccccc2n(c2c(c1=O)cccc2)C)C

InChI 1/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3/p+1/fC18H22N3O/h19H/q+1

InChI_3D 1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3/p+1

AuxInfo 1/1/N:15,16,14,1,2,3,4,5,6,7,8,18,17,9,10,11,12,13,21,19,20,22/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;;;;s17;s10s11s14;s12s13s17;s15s16s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:;.2313,-.9837,0;5.451,-.9405,0;5.6612,.0428,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.9146,.7195,0;1.6999,.3997,0;1.9312,-.584,0;3.7517,-.5772,0;3.962,.4062,0;2.3292,1.193,0;2.849,-2.0154,0;5.5342,3.4651,0;6.0023,2.1306,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;3.3333,1.1944,0;5.101,2.5638,0;1.8935,2.0931,0;-.4785,.1449,0;-.1333,-1.3258,0;5.8217,-1.276,0;6.1371,.1963,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.0185,1.2086,0;3.349,-2.0132,0;2.349,-2.0176,0;2.8512,-2.5154,0;5.0836,3.6817,0;5.9849,3.2485,0;5.7508,3.9157,0;6.2189,2.5812,0;5.7857,1.6799,0;6.453,1.914,0;4.2172,1.8791,0;3.3159,2.3123,0;4.4163,3.4476,0;3.7491,3.2136,0;4.8844,2.1131,0;

Duplicates DB13225_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p7.sdf

Formula	C₁₈H₂₂N₃O
MW	296.39
InChIKey	QPGGEKPRGVJKQB-RWCIKIIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.1999
PSA	31.37
MR	93.6167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.15736
PM7_Total_Energy_ev	-3354.93246
PM7_Electronic_Energy_ev	-27484.18732
PM7_Dipole_Debye	10.02028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.945
PM7_LUMO_Energy_ev	-3.248
PM7_COSMO_Area_square_ang	315.27
PM7_COSMO_Volue_cubic_ang	372.3
PM7_Electron_Affinity_ev	3.248
PM7_Ionization_Energy_ev	10.945
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-7.0965
PM7_Electronigativity_ev	7.0965
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	6.542849454332857
OPENEYE_Name	dimethyl-[2-(11-methyl-6-oxo-benzo[b][1,4]benzodiazepin-5-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)C(=O)N(c3ccccc3N2C)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1c2ccccc2n(c2c(c1=O)cccc2)C)C
InChI	1/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3/p+1/fC18H22N3O/h19H/q+1
InChI_3D	1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3/p+1
AuxInfo	1/1/N:15,16,14,1,2,3,4,5,6,7,8,18,17,9,10,11,12,13,21,19,20,22/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;;;;s17;s10s11s14;s12s13s17;s15s16s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:;.2313,-.9837,0;5.451,-.9405,0;5.6612,.0428,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;4.9146,.7195,0;1.6999,.3997,0;1.9312,-.584,0;3.7517,-.5772,0;3.962,.4062,0;2.3292,1.193,0;2.849,-2.0154,0;5.5342,3.4651,0;6.0023,2.1306,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;3.3333,1.1944,0;5.101,2.5638,0;1.8935,2.0931,0;-.4785,.1449,0;-.1333,-1.3258,0;5.8217,-1.276,0;6.1371,.1963,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.0185,1.2086,0;3.349,-2.0132,0;2.349,-2.0176,0;2.8512,-2.5154,0;5.0836,3.6817,0;5.9849,3.2485,0;5.7508,3.9157,0;6.2189,2.5812,0;5.7857,1.6799,0;6.453,1.914,0;4.2172,1.8791,0;3.3159,2.3123,0;4.4163,3.4476,0;3.7491,3.2136,0;4.8844,2.1131,0;
Duplicates	DB13225_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p7.sdf