CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12299_p0 (10050)

Formula C₁₉H₂₇N₃O₂

MW 329.44

InChIKey BGBVSGSIXIIREO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.2527

PSA 36.02

MR 104.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.51564

PM7_Total_Energy_ev -3845.82289

PM7_Electronic_Energy_ev -30613.16702

PM7_Dipole_Debye 2.78122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 366.87

PM7_COSMO_Volue_cubic_ang 416.68

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.4067313600276146

OPENEYE_Name (4-cyclopropylpiperazin-1-yl)-[4-(morpholinomethyl)phenyl]methanone

SMILES c1cc(ccc1C(=O)N2CCN(CC2)C3CC3)CN4CCOCC4

Canonical_SMILES O=C(c1ccc(cc1)CN1CCOCC1)N1CCN(CC1)C1CC1

InChI 1/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2

InChI_3D 1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2

AuxInfo 1/0/N:3,4,1,2,8,9,12,13,10,11,14,15,16,17,19,6,5,18,7,22,21,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s10;s11;;;s14;s15;s8s9;s6;s7s10s11;s12s13s18;s14s15s19;d7;s16s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,-1.4976,0;1.8539,3.4373,0;1.2114,4.2036,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1184,-5.3778,0;-4.9859,-3.8753,0;-4.9889,-5.8804,0;-5.8564,-4.3779,0;.8674,3.2626,0;-3.2552,-3.8778,0;.8674,-.4976,0;.8674,1.5126,0;-4.1213,-4.3778,0;1.7334,-1.9976,0;-5.8623,-5.383,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;2.287,3.6873,0;2.0251,2.9675,0;.7787,4.454,0;1.5331,4.5864,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.6261,-5.29,0;-3.9469,-5.8475,0;-5.3069,-3.4919,0;-4.6637,-3.4929,0;-4.6667,-6.2628,0;-5.3088,-6.2647,0;-6.3491,-4.4628,0;-6.0265,-3.9077,0;.3751,3.3498,0;-3.0052,-4.3108,0;-3.5052,-3.4448,0;

Duplicates DB12299_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p0.sdf

Formula	C₁₉H₂₇N₃O₂
MW	329.44
InChIKey	BGBVSGSIXIIREO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.2527
PSA	36.02
MR	104.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.51564
PM7_Total_Energy_ev	-3845.82289
PM7_Electronic_Energy_ev	-30613.16702
PM7_Dipole_Debye	2.78122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	366.87
PM7_COSMO_Volue_cubic_ang	416.68
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.4067313600276146
OPENEYE_Name	(4-cyclopropylpiperazin-1-yl)-[4-(morpholinomethyl)phenyl]methanone
SMILES	c1cc(ccc1C(=O)N2CCN(CC2)C3CC3)CN4CCOCC4
Canonical_SMILES	O=C(c1ccc(cc1)CN1CCOCC1)N1CCN(CC1)C1CC1
InChI	1/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2
InChI_3D	1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2
AuxInfo	1/0/N:3,4,1,2,8,9,12,13,10,11,14,15,16,17,19,6,5,18,7,22,21,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s10;s11;;;s14;s15;s8s9;s6;s7s10s11;s12s13s18;s14s15s19;d7;s16s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,-1.4976,0;1.8539,3.4373,0;1.2114,4.2036,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1184,-5.3778,0;-4.9859,-3.8753,0;-4.9889,-5.8804,0;-5.8564,-4.3779,0;.8674,3.2626,0;-3.2552,-3.8778,0;.8674,-.4976,0;.8674,1.5126,0;-4.1213,-4.3778,0;1.7334,-1.9976,0;-5.8623,-5.383,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;2.287,3.6873,0;2.0251,2.9675,0;.7787,4.454,0;1.5331,4.5864,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.6261,-5.29,0;-3.9469,-5.8475,0;-5.3069,-3.4919,0;-4.6637,-3.4929,0;-4.6667,-6.2628,0;-5.3088,-6.2647,0;-6.3491,-4.4628,0;-6.0265,-3.9077,0;.3751,3.3498,0;-3.0052,-4.3108,0;-3.5052,-3.4448,0;
Duplicates	DB12299_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p0.sdf