CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14844_p0 (12060)

Formula C₂₄H₂₆N₄O

MW 386.5

InChIKey VLULRUCCHYVXOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 1.8526

PSA 42.53

MR 122.038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.18955

PM7_Total_Energy_ev -4337.81046

PM7_Electronic_Energy_ev -38962.02412

PM7_Dipole_Debye 6.10083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 406.49

PM7_COSMO_Volue_cubic_ang 476.3

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.1099849460494258

OPENEYE_Name (11~{R})-11-benzyl-7-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one

SMILES c1ccc(cc1)CN2CC3=C(CC2)N4C(=NCC4)N(C3=O)Cc5ccccc5C

Canonical_SMILES Cc1ccccc1Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccccc1

InChI 1/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3

InChI_3D 1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,8,6,7,9,18,19,20,21,23,24,17,11,10,12,13,14,15,16,25,28,26,27,29/E:(3,4)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;;s18;s19;s11;s10;s12;d16s19;s14s16s21;s15s16s24;s17s20s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.9486,-2.0018,0;6.9511,-1.0018,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.0841,-2.5047,0;6.0804,-.4995,0;-1.7306,-1.0025,0;5.2134,-2.0023,0;5.2072,-.9972,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;4.3491,-2.5052,0;-.8653,-.5012,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;7.3817,-2.2517,0;7.3844,-.7523,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.085,-3.0047,0;6.0818,.0005,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;4.0976,-2.073,0;4.6005,-2.9374,0;3.9169,-2.7566,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0911,-.9306,0;4.5908,-.0644,0;

Duplicates DB14844_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p0.sdf

Formula	C₂₄H₂₆N₄O
MW	386.5
InChIKey	VLULRUCCHYVXOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	1.8526
PSA	42.53
MR	122.038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.18955
PM7_Total_Energy_ev	-4337.81046
PM7_Electronic_Energy_ev	-38962.02412
PM7_Dipole_Debye	6.10083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	406.49
PM7_COSMO_Volue_cubic_ang	476.3
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.1099849460494258
OPENEYE_Name	(11~{R})-11-benzyl-7-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one
SMILES	c1ccc(cc1)CN2CC3=C(CC2)N4C(=NCC4)N(C3=O)Cc5ccccc5C
Canonical_SMILES	Cc1ccccc1Cn1c(=O)c2CN(CCc2n2c1=NCC2)Cc1ccccc1
InChI	1/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
InChI_3D	1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,8,6,7,9,18,19,20,21,23,24,17,11,10,12,13,14,15,16,25,28,26,27,29/E:(3,4)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;;s18;s19;s11;s10;s12;d16s19;s14s16s21;s15s16s24;s17s20s23;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;6.9486,-2.0018,0;6.9511,-1.0018,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.0841,-2.5047,0;6.0804,-.4995,0;-1.7306,-1.0025,0;5.2134,-2.0023,0;5.2072,-.9972,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;3.817,2.5999,0;0,1.0056,0;2.814,2.4976,0;4.3491,-2.5052,0;-.8653,-.5012,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;2.6037,-1.4989,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;7.3817,-2.2517,0;7.3844,-.7523,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.085,-3.0047,0;6.0818,.0005,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;3.7146,3.0893,0;4.293,2.7529,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;4.0976,-2.073,0;4.6005,-2.9374,0;3.9169,-2.7566,0;-1.1159,-.0686,0;-.6147,-.9339,0;4.0911,-.9306,0;4.5908,-.0644,0;
Duplicates	DB14844_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p0.sdf