CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07809_s0_p7 (7297)

Formula C₂₁H₂₁N₄O

MW 345.42

InChIKey MBJYEMUMDMGQQC-XQEZWZGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.6044

PSA 94.03

MR 105.097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.30226

PM7_Total_Energy_ev -3895.69043

PM7_Electronic_Energy_ev -30028.64268

PM7_Dipole_Debye 33.06996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.757

PM7_LUMO_Energy_ev -5.022

PM7_COSMO_Area_square_ang 388.76

PM7_COSMO_Volue_cubic_ang 426.69

PM7_Electron_Affinity_ev 5.022

PM7_Ionization_Energy_ev 10.757

PM7_Energy_Gap_ev 5.735

PM7_Global_Hardness_ev 2.8675

PM7_Global_Softness_ev 0.34873583260680036

PM7_Chemical_Potential_ev -7.8895

PM7_Electronigativity_ev 7.8895

PM7_Back_Donation_Energy_ev -0.716875

PM7_Electrophilicity_ev 10.853393243243243

OPENEYE_Name [amino-[4-[[[4-(3-methylbenzoyl)-2-pyridyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)C)C(=O)c2ccnc(c2)NCc3ccc(cc3)C(=[NH2+])N

Canonical_SMILES Cc1cccc(c1)C(=O)c1ccnc(c1)NCc1ccc(cc1)C(=[NH2])N

InChI 1/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)/p+1/fC21H21N4O/h25H,22-23H2/q+1

InChI_3D 1S/C21H21N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13,22-23H2,1H3,(H,24,25)

AuxInfo 1/1/N:20,1,5,2,6,7,3,4,8,11,9,10,21,16,15,12,13,14,17,18,19,23,24,22,25,26/E:(5,6)(7,8)(22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d8;s3d4;s2d9;s8d10;s6d7;d5s9;s10;s13s14;s12;s16;s15;s11d17;d19;s19;s17s21;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;s24;s25;s23;/rC:-1.7313,-3.0038,0;-.8675,-2.5,0;2.6129,5.5105,0;.8779,5.5156,0;-2.6026,-2.5025,0;2.6099,4.5053,0;.8749,4.5104,0;-.8675,.4975,0;-1.7373,-.9987,0;.8675,.4975,0;-.8675,1.5027,0;1.7468,6.0105,0;-.866,-1.5,0;;1.7409,4.0001,0;-2.61,-1.4974,0;.8675,1.5027,0;0,-1,0;1.752,7.7605,0;-3.4767,-.9986,0;1.7379,3.0001,0;0,2.0104,0;2.6195,8.258,0;.8874,8.2631,0;1.735,2.0001,0;.866,-1.5,0;-1.7299,-3.5038,0;-.4341,-2.7494,0;3.0462,5.7598,0;.446,5.7675,0;-3.0345,-2.7544,0;3.0429,4.2553,0;.4404,4.263,0;-1.3001,.2469,0;-1.7365,-.4987,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.7261,-1.432,0;-3.2274,-.5652,0;-3.9101,-.7492,0;2.2379,2.9987,0;1.2379,3.0016,0;2.621,8.758,0;.4537,8.0143,0;.8889,8.7631,0;2.1673,1.7489,0;3.0518,8.0067,0;

Duplicates DB07809_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07809_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07809_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07809_s0_p7.sdf

Formula	C₂₁H₂₁N₄O
MW	345.42
InChIKey	MBJYEMUMDMGQQC-XQEZWZGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.6044
PSA	94.03
MR	105.097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.30226
PM7_Total_Energy_ev	-3895.69043
PM7_Electronic_Energy_ev	-30028.64268
PM7_Dipole_Debye	33.06996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.757
PM7_LUMO_Energy_ev	-5.022
PM7_COSMO_Area_square_ang	388.76
PM7_COSMO_Volue_cubic_ang	426.69
PM7_Electron_Affinity_ev	5.022
PM7_Ionization_Energy_ev	10.757
PM7_Energy_Gap_ev	5.735
PM7_Global_Hardness_ev	2.8675
PM7_Global_Softness_ev	0.34873583260680036
PM7_Chemical_Potential_ev	-7.8895
PM7_Electronigativity_ev	7.8895
PM7_Back_Donation_Energy_ev	-0.716875
PM7_Electrophilicity_ev	10.853393243243243
OPENEYE_Name	[amino-[4-[[[4-(3-methylbenzoyl)-2-pyridyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)C)C(=O)c2ccnc(c2)NCc3ccc(cc3)C(=[NH2+])N
Canonical_SMILES	Cc1cccc(c1)C(=O)c1ccnc(c1)NCc1ccc(cc1)C(=[NH2])N
InChI	1/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)/p+1/fC21H21N4O/h25H,22-23H2/q+1
InChI_3D	1S/C21H21N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13,22-23H2,1H3,(H,24,25)
AuxInfo	1/1/N:20,1,5,2,6,7,3,4,8,11,9,10,21,16,15,12,13,14,17,18,19,23,24,22,25,26/E:(5,6)(7,8)(22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;d8;s3d4;s2d9;s8d10;s6d7;d5s9;s10;s13s14;s12;s16;s15;s11d17;d19;s19;s17s21;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;s24;s25;s23;/rC:-1.7313,-3.0038,0;-.8675,-2.5,0;2.6129,5.5105,0;.8779,5.5156,0;-2.6026,-2.5025,0;2.6099,4.5053,0;.8749,4.5104,0;-.8675,.4975,0;-1.7373,-.9987,0;.8675,.4975,0;-.8675,1.5027,0;1.7468,6.0105,0;-.866,-1.5,0;;1.7409,4.0001,0;-2.61,-1.4974,0;.8675,1.5027,0;0,-1,0;1.752,7.7605,0;-3.4767,-.9986,0;1.7379,3.0001,0;0,2.0104,0;2.6195,8.258,0;.8874,8.2631,0;1.735,2.0001,0;.866,-1.5,0;-1.7299,-3.5038,0;-.4341,-2.7494,0;3.0462,5.7598,0;.446,5.7675,0;-3.0345,-2.7544,0;3.0429,4.2553,0;.4404,4.263,0;-1.3001,.2469,0;-1.7365,-.4987,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.7261,-1.432,0;-3.2274,-.5652,0;-3.9101,-.7492,0;2.2379,2.9987,0;1.2379,3.0016,0;2.621,8.758,0;.4537,8.0143,0;.8889,8.7631,0;2.1673,1.7489,0;3.0518,8.0067,0;
Duplicates	DB07809_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07809_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07809_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07809_s0_p7.sdf