CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03534 (3810)

Formula C₂₂H₂₆N₄O₂

MW 378.47

InChIKey AWTBJNJPBKTHEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.5922

PSA 71.57

MR 112.472

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.06281

PM7_Total_Energy_ev -4388.61017

PM7_Electronic_Energy_ev -39755.63404

PM7_Dipole_Debye 7.53581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 363.56

PM7_COSMO_Volue_cubic_ang 483.56

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.3233390120842157

OPENEYE_Name 3-[[acetyl(methyl)amino]methyl]-4-amino-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]benzamide

SMILES c1ccc2c(c1)cc(n2C)CN(C(=O)c3ccc(c(c3)CN(C(=O)C)C)N)C

Canonical_SMILES CC(=O)N(Cc1cc(ccc1N)C(=O)N(Cc1cc2c(n1C)cccc2)C)C

InChI 1/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3

InChI_3D 1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3

AuxInfo 1/0/N:17,20,19,18,1,2,3,5,4,6,8,7,21,22,16,9,10,11,14,13,12,15,24,26,25,23,28,27/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;s8;d5s9;s6d11;d7;s10;;s16;;;;s11;s14;s12s14s18;s13;s15s19s22;s16s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;8.0333,.5011,0;.868,1.5138,0;9.0385,.5012,0;2.6938,-.3125,0;8.0332,2.2361,0;1.736,-.0012,0;7.5357,1.3686,0;9.0384,2.2362,0;1.736,1.0058,0;9.5461,1.3687,0;3.2858,.5023,0;5.7857,1.3685,0;11.0332,3.9742,0;11.5306,4.8417,0;3.0028,2.268,0;5.7858,-.3636,0;9.5306,4.8357,0;9.5358,3.1037,0;4.2858,.5024,0;2.6938,1.3169,0;10.5461,1.3687,0;5.2858,.5024,0;10.0332,3.9712,0;5.2857,2.2345,0;11.5358,3.1097,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.7827,.0684,0;.868,2.0138,0;9.2872,.0674,0;2.8483,-.788,0;7.7825,2.6687,0;11.9643,4.593,0;11.0968,5.0904,0;11.7793,5.2755,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;9.9628,5.087,0;9.0983,4.5844,0;9.2793,5.268,0;9.9696,2.855,0;9.102,3.3524,0;4.2858,1.0024,0;4.2858,.0024,0;10.7962,.9357,0;10.7961,1.8018,0;

Duplicates DB03534

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03534.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03534.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03534.sdf

Formula	C₂₂H₂₆N₄O₂
MW	378.47
InChIKey	AWTBJNJPBKTHEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.5922
PSA	71.57
MR	112.472
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.06281
PM7_Total_Energy_ev	-4388.61017
PM7_Electronic_Energy_ev	-39755.63404
PM7_Dipole_Debye	7.53581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	363.56
PM7_COSMO_Volue_cubic_ang	483.56
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.3233390120842157
OPENEYE_Name	3-[[acetyl(methyl)amino]methyl]-4-amino-~{N}-methyl-~{N}-[(1-methylindol-2-yl)methyl]benzamide
SMILES	c1ccc2c(c1)cc(n2C)CN(C(=O)c3ccc(c(c3)CN(C(=O)C)C)N)C
Canonical_SMILES	CC(=O)N(Cc1cc(ccc1N)C(=O)N(Cc1cc2c(n1C)cccc2)C)C
InChI	1/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
InChI_3D	1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
AuxInfo	1/0/N:17,20,19,18,1,2,3,5,4,6,8,7,21,22,16,9,10,11,14,13,12,15,24,26,25,23,28,27/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s4d8;s8;d5s9;s6d11;d7;s10;;s16;;;;s11;s14;s12s14s18;s13;s15s19s22;s16s20s21;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;8.0333,.5011,0;.868,1.5138,0;9.0385,.5012,0;2.6938,-.3125,0;8.0332,2.2361,0;1.736,-.0012,0;7.5357,1.3686,0;9.0384,2.2362,0;1.736,1.0058,0;9.5461,1.3687,0;3.2858,.5023,0;5.7857,1.3685,0;11.0332,3.9742,0;11.5306,4.8417,0;3.0028,2.268,0;5.7858,-.3636,0;9.5306,4.8357,0;9.5358,3.1037,0;4.2858,.5024,0;2.6938,1.3169,0;10.5461,1.3687,0;5.2858,.5024,0;10.0332,3.9712,0;5.2857,2.2345,0;11.5358,3.1097,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.7827,.0684,0;.868,2.0138,0;9.2872,.0674,0;2.8483,-.788,0;7.7825,2.6687,0;11.9643,4.593,0;11.0968,5.0904,0;11.7793,5.2755,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.2188,-.1136,0;5.3529,-.6136,0;6.0359,-.7966,0;9.9628,5.087,0;9.0983,4.5844,0;9.2793,5.268,0;9.9696,2.855,0;9.102,3.3524,0;4.2858,1.0024,0;4.2858,.0024,0;10.7962,.9357,0;10.7961,1.8018,0;
Duplicates	DB03534
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03534.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03534.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03534.sdf