CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13225_p0 (10955)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey QPGGEKPRGVJKQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.617

PSA 30.17

MR 92.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.21448

PM7_Total_Energy_ev -3347.15055

PM7_Electronic_Energy_ev -26582.33476

PM7_Dipole_Debye 5.22636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.08

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 319.16

PM7_COSMO_Volue_cubic_ang 367.16

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.08

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.270694609042896

OPENEYE_Name 5-[2-(dimethylamino)ethyl]-11-methyl-benzo[b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)N(c3ccccc3N2C)CCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;4.069,4.7241,0;5.6301,3.9738,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;3.3333,1.1944,0;4.6329,3.8983,0;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;3.6561,4.4421,0;4.4819,5.0061,0;3.787,5.137,0;5.5923,4.4723,0;5.6678,3.4752,0;6.1287,4.0115,0;4.2172,1.8791,0;3.3159,2.3123,0;3.7491,3.2136,0;4.6504,2.7804,0;

Duplicates DB13225_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p0.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	QPGGEKPRGVJKQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.617
PSA	30.17
MR	92.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.21448
PM7_Total_Energy_ev	-3347.15055
PM7_Electronic_Energy_ev	-26582.33476
PM7_Dipole_Debye	5.22636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.08
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	319.16
PM7_COSMO_Volue_cubic_ang	367.16
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.08
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.270694609042896
OPENEYE_Name	5-[2-(dimethylamino)ethyl]-11-methyl-benzo[b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3ccccc3N2C)CCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;4.069,4.7241,0;5.6301,3.9738,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;3.3333,1.1944,0;4.6329,3.8983,0;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;3.6561,4.4421,0;4.4819,5.0061,0;3.787,5.137,0;5.5923,4.4723,0;5.6678,3.4752,0;6.1287,4.0115,0;4.2172,1.8791,0;3.3159,2.3123,0;3.7491,3.2136,0;4.6504,2.7804,0;
Duplicates	DB13225_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13225_p0.sdf