CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04885 (5244)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey NCNFDKWULDWJDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.5377

PSA 39.82

MR 95.0535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.70374

PM7_Total_Energy_ev -3593.4891

PM7_Electronic_Energy_ev -29110.83671

PM7_Dipole_Debye 10.4441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 333.16

PM7_COSMO_Volue_cubic_ang 387.09

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 2.415675914559293

OPENEYE_Name (12~{R})-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16),10(15)-tetraen-11-one

SMILES c1cc2c3c(n4c2c(c1)CCC4)CCC(C3=O)Cn5ccnc5C

Canonical_SMILES O=C1[C@H](CCc2c1c1cccc3c1n2CCC3)Cn1ccnc1C

InChI 1/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3

InChI_3D 1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:19,1,15,3,13,2,16,14,4,17,5,20,11,8,18,6,10,7,9,12,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3;d6s8;d7;;s7;s8;s10;s13;s14;s15;s12s16;s11;s18;s4d11;s5s11s20;s9s10s17;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:5.2191,-1.0129,0;4.3466,-1.511,0;5.2212,-.0073,0;-1.0011,-5.2129,0;-.3876,-4.4231,0;3.4816,-1.0092,0;1.7439,-1.0092,0;4.3507,.5,0;3.4837,-.0038,0;1.7439,0,0;-1.9096,-3.8694,0;.8746,-1.5166,0;4.3709,1.5064,0;.8746,.5018,0;3.497,2.0198,0;;2.6126,1.5205,0;0,-1.0092,0;-2.6985,-3.2549,0;-.6008,-2.6528,0;-1.9421,-4.8705,0;-.9442,-3.592,0;2.6097,.5097,0;.8759,-2.5166,0;5.6512,-1.2644,0;4.3449,-2.011,0;5.655,.2414,0;-.8625,-5.6933,0;.1121,-4.4407,0;4.5474,1.9742,0;4.8619,1.4118,0;.5539,.8854,0;1.1963,.8845,0;3.179,2.4057,0;3.8215,2.4002,0;-.4925,-.0864,0;-.1702,.4702,0;2.1198,1.4362,0;2.4451,1.9916,0;-.4923,-.922,0;-2.3912,-2.8604,0;-3.0057,-3.6493,0;-3.0929,-2.9476,0;-1.0704,-2.4812,0;-.1312,-2.8245,0;

Duplicates DB04885

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04885.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04885.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04885.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	NCNFDKWULDWJDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.5377
PSA	39.82
MR	95.0535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.70374
PM7_Total_Energy_ev	-3593.4891
PM7_Electronic_Energy_ev	-29110.83671
PM7_Dipole_Debye	10.4441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	333.16
PM7_COSMO_Volue_cubic_ang	387.09
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	2.415675914559293
OPENEYE_Name	(12~{R})-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16),10(15)-tetraen-11-one
SMILES	c1cc2c3c(n4c2c(c1)CCC4)CCC(C3=O)Cn5ccnc5C
Canonical_SMILES	O=C1[C@H](CCc2c1c1cccc3c1n2CCC3)Cn1ccnc1C
InChI	1/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3
InChI_3D	1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:19,1,15,3,13,2,16,14,4,17,5,20,11,8,18,6,10,7,9,12,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;d3;d6s8;d7;;s7;s8;s10;s13;s14;s15;s12s16;s11;s18;s4d11;s5s11s20;s9s10s17;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:5.2191,-1.0129,0;4.3466,-1.511,0;5.2212,-.0073,0;-1.0011,-5.2129,0;-.3876,-4.4231,0;3.4816,-1.0092,0;1.7439,-1.0092,0;4.3507,.5,0;3.4837,-.0038,0;1.7439,0,0;-1.9096,-3.8694,0;.8746,-1.5166,0;4.3709,1.5064,0;.8746,.5018,0;3.497,2.0198,0;;2.6126,1.5205,0;0,-1.0092,0;-2.6985,-3.2549,0;-.6008,-2.6528,0;-1.9421,-4.8705,0;-.9442,-3.592,0;2.6097,.5097,0;.8759,-2.5166,0;5.6512,-1.2644,0;4.3449,-2.011,0;5.655,.2414,0;-.8625,-5.6933,0;.1121,-4.4407,0;4.5474,1.9742,0;4.8619,1.4118,0;.5539,.8854,0;1.1963,.8845,0;3.179,2.4057,0;3.8215,2.4002,0;-.4925,-.0864,0;-.1702,.4702,0;2.1198,1.4362,0;2.4451,1.9916,0;-.4923,-.922,0;-2.3912,-2.8604,0;-3.0057,-3.6493,0;-3.0929,-2.9476,0;-1.0704,-2.4812,0;-.1312,-2.8245,0;
Duplicates	DB04885
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04885.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04885.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04885.sdf