CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07878 (7383)

Formula C₂₁H₂₈N₄O₂

MW 368.48

InChIKey OEHUTYXPQSSKAK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.0665

PSA 76.88

MR 106.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.26656

PM7_Total_Energy_ev -4291.52138

PM7_Electronic_Energy_ev -38172.55648

PM7_Dipole_Debye 3.81301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 389.41

PM7_COSMO_Volue_cubic_ang 488.16

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.7188475223750275

OPENEYE_Name ~{N}-[(1~{S})-1-[1-[(~{E},1~{R})-1-acetylpent-3-enyl]triazol-4-yl]-1,2-dimethyl-propyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(c2cn(nn2)C(C(=O)C)CC=CC)(C)C(C)C

Canonical_SMILES C/C=C/C[C@@H](n1nnc(c1)[C@](C(C)C)(NC(=O)c1ccccc1)C)C(=O)C

InChI 1/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/f/h22H

InChI_3D 1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1

AuxInfo 1/1/N:13,15,16,14,17,9,10,1,2,3,4,5,18,6,20,12,7,19,8,11,21,25,22,23,24,27,26/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;w9;s7;;s9;s12;;;;s10;s12s18;s15s16;s8s17s20;s8;d22;s6s19s23;s11s21;d11;d12;s1;s2;s3;s4;s5;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s25;/rC:-2.68,-6.5217,0;-3.0882,-5.6088,0;-1.6858,-6.6304,0;-2.4962,-4.7963,0;-1.0939,-5.818,0;;-1.4961,-4.8968,0;.3065,-.9518,0;-1.6967,3.203,0;-1.1954,2.3377,0;-.9073,-4.0886,0;1.8046,2.3423,0;-2.6967,3.2015,0;2.3033,3.2091,0;-2.1211,-2.5856,0;-2.3405,-1.1885,0;.0843,-2.9551,0;-.1954,2.3393,0;.8046,2.3408,0;-1.5322,-1.7774,0;-.724,-2.3662,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.3128,-3.1745,0;.0871,-4.1944,0;2.3059,1.4771,0;-2.9744,-6.9258,0;-3.5854,-5.5566,0;-1.4837,-7.0877,0;-2.7004,-4.3399,0;-.5969,-5.8724,0;-.4756,.1543,0;-1.4474,3.6364,0;-1.4447,1.9043,0;-2.6959,2.7015,0;-2.6975,3.7015,0;-3.1967,3.2007,0;2.7367,2.9598,0;1.8699,3.4585,0;2.5526,3.6425,0;-1.717,-2.8801,0;-2.5252,-2.2912,0;-2.4155,-2.9898,0;-2.6349,-1.5927,0;-2.046,-.7844,0;-2.7446,-.8941,0;.3787,-2.551,0;-.2102,-3.3592,0;.4884,-3.2495,0;-.1961,2.8393,0;-.1946,1.8393,0;.8039,2.8408,0;-1.2378,-1.3733,0;-1.81,-3.1216,0;

Duplicates DB07878

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07878.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07878.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07878.sdf

Formula	C₂₁H₂₈N₄O₂
MW	368.48
InChIKey	OEHUTYXPQSSKAK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.0665
PSA	76.88
MR	106.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.26656
PM7_Total_Energy_ev	-4291.52138
PM7_Electronic_Energy_ev	-38172.55648
PM7_Dipole_Debye	3.81301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	389.41
PM7_COSMO_Volue_cubic_ang	488.16
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.7188475223750275
OPENEYE_Name	~{N}-[(1~{S})-1-[1-[(~{E},1~{R})-1-acetylpent-3-enyl]triazol-4-yl]-1,2-dimethyl-propyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(c2cn(nn2)C(C(=O)C)CC=CC)(C)C(C)C
Canonical_SMILES	C/C=C/C[C@@H](n1nnc(c1)[C@](C(C)C)(NC(=O)c1ccccc1)C)C(=O)C
InChI	1/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/f/h22H
InChI_3D	1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
AuxInfo	1/1/N:13,15,16,14,17,9,10,1,2,3,4,5,18,6,20,12,7,19,8,11,21,25,22,23,24,27,26/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;w9;s7;;s9;s12;;;;s10;s12s18;s15s16;s8s17s20;s8;d22;s6s19s23;s11s21;d11;d12;s1;s2;s3;s4;s5;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s25;/rC:-2.68,-6.5217,0;-3.0882,-5.6088,0;-1.6858,-6.6304,0;-2.4962,-4.7963,0;-1.0939,-5.818,0;;-1.4961,-4.8968,0;.3065,-.9518,0;-1.6967,3.203,0;-1.1954,2.3377,0;-.9073,-4.0886,0;1.8046,2.3423,0;-2.6967,3.2015,0;2.3033,3.2091,0;-2.1211,-2.5856,0;-2.3405,-1.1885,0;.0843,-2.9551,0;-.1954,2.3393,0;.8046,2.3408,0;-1.5322,-1.7774,0;-.724,-2.3662,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.3128,-3.1745,0;.0871,-4.1944,0;2.3059,1.4771,0;-2.9744,-6.9258,0;-3.5854,-5.5566,0;-1.4837,-7.0877,0;-2.7004,-4.3399,0;-.5969,-5.8724,0;-.4756,.1543,0;-1.4474,3.6364,0;-1.4447,1.9043,0;-2.6959,2.7015,0;-2.6975,3.7015,0;-3.1967,3.2007,0;2.7367,2.9598,0;1.8699,3.4585,0;2.5526,3.6425,0;-1.717,-2.8801,0;-2.5252,-2.2912,0;-2.4155,-2.9898,0;-2.6349,-1.5927,0;-2.046,-.7844,0;-2.7446,-.8941,0;.3787,-2.551,0;-.2102,-3.3592,0;.4884,-3.2495,0;-.1961,2.8393,0;-.1946,1.8393,0;.8039,2.8408,0;-1.2378,-1.3733,0;-1.81,-3.1216,0;
Duplicates	DB07878
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07878.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07878.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07878.sdf