CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13349_p0 (11089)

Formula C₁₉H₂₁N₃O

MW 307.39

InChIKey LCAAMXMULMCKLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.5489

PSA 38.13

MR 94.035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.71539

PM7_Total_Energy_ev -3469.88705

PM7_Electronic_Energy_ev -27165.11787

PM7_Dipole_Debye 4.4483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 339.61

PM7_COSMO_Volue_cubic_ang 386.04

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.7820179820179822

OPENEYE_Name 4-benzyl-2-[2-(dimethylamino)ethyl]phthalazin-1-one

SMILES c1ccc(cc1)Cc2c3ccccc3c(=O)n(n2)CCN(C)C

Canonical_SMILES CN(CCn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C

InChI 1/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

InChI_3D 1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

AuxInfo 1/0/N:15,16,1,4,5,2,3,8,9,6,7,19,18,17,12,10,11,13,14,20,22,21,23/E:(1,2)(4,5)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s12s13;;s18;d13;s14s18s20;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6033,-4.5093,0;;0,1.0057,0;1.7359,-4.0117,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-3.0065,0;3.471,-3.0067,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6012,1.5124,0;6.3399,-.2234,0;4.8401,-1.0898,0;2.6037,-1.4989,0;4.3394,1.5081,0;4.8396,.6422,0;3.4748,.0022,0;3.4735,1.0079,0;5.3399,-.2236,0;2.5985,2.5124,0;2.6033,-5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.3397,.2766,0;6.34,-.7234,0;6.8399,-.2232,0;5.2732,-1.3397,0;4.407,-.8399,0;4.5902,-1.5229,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.0893,1.9411,0;4.7723,1.7583,0;5.2726,.8924,0;4.4067,.3921,0;

Duplicates DB13349_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p0.sdf

Formula	C₁₉H₂₁N₃O
MW	307.39
InChIKey	LCAAMXMULMCKLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.5489
PSA	38.13
MR	94.035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.71539
PM7_Total_Energy_ev	-3469.88705
PM7_Electronic_Energy_ev	-27165.11787
PM7_Dipole_Debye	4.4483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	339.61
PM7_COSMO_Volue_cubic_ang	386.04
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.7820179820179822
OPENEYE_Name	4-benzyl-2-[2-(dimethylamino)ethyl]phthalazin-1-one
SMILES	c1ccc(cc1)Cc2c3ccccc3c(=O)n(n2)CCN(C)C
Canonical_SMILES	CN(CCn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C
InChI	1/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChI_3D	1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
AuxInfo	1/0/N:15,16,1,4,5,2,3,8,9,6,7,19,18,17,12,10,11,13,14,20,22,21,23/E:(1,2)(4,5)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;s12s13;;s18;d13;s14s18s20;s15s16s19;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/rC:2.6033,-4.5093,0;;0,1.0057,0;1.7359,-4.0117,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-3.0065,0;3.471,-3.0067,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6012,1.5124,0;6.3399,-.2234,0;4.8401,-1.0898,0;2.6037,-1.4989,0;4.3394,1.5081,0;4.8396,.6422,0;3.4748,.0022,0;3.4735,1.0079,0;5.3399,-.2236,0;2.5985,2.5124,0;2.6033,-5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.3397,.2766,0;6.34,-.7234,0;6.8399,-.2232,0;5.2732,-1.3397,0;4.407,-.8399,0;4.5902,-1.5229,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.0893,1.9411,0;4.7723,1.7583,0;5.2726,.8924,0;4.4067,.3921,0;
Duplicates	DB13349_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13349_p0.sdf