CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14844_p7 (12061)

Formula C₂₄H₂₈N₄O

MW 388.51

InChIKey VLULRUCCHYVXOH-SARJPXAXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.281

PSA 55.22

MR 123.963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 382.47033

PM7_Total_Energy_ev -4350.23392

PM7_Electronic_Energy_ev -39864.51058

PM7_Dipole_Debye 12.8638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.392

PM7_LUMO_Energy_ev -7.352

PM7_COSMO_Area_square_ang 404.78

PM7_COSMO_Volue_cubic_ang 482.55

PM7_Electron_Affinity_ev 7.352

PM7_Ionization_Energy_ev 14.392

PM7_Energy_Gap_ev 7.04

PM7_Global_Hardness_ev 3.52

PM7_Global_Softness_ev 0.2840909090909091

PM7_Chemical_Potential_ev -10.872

PM7_Electronigativity_ev 10.872

PM7_Back_Donation_Energy_ev -0.88

PM7_Electrophilicity_ev 16.789827272727273

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

SMILES c1ccc(cc1)C[NH+]2CC3=C(CC2)N4C(=[NH+]CC4)N(C3=O)Cc5ccccc5C

Canonical_SMILES Cc1ccccc1Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)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/p+2/fC24H28N4O/h25-26H/q+2

InChI_3D 1S/C24H27N4O/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/h2-10,25H,11-17H2,1H3/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s28;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;6.9486,-2.0018,0;6.9511,-1.0018,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.0841,-2.5047,0;6.0804,-.4995,0;-.9357,-2.5859,0;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;-.5954,-1.6456,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;7.3817,-2.2517,0;7.3844,-.7523,0;-2.2474,-2.3867,0;.1998,-3.2722,0;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;-1.0656,-1.4755,0;-.1253,-1.8157,0;4.0911,-.9306,0;4.5908,-.0644,0;4.7127,1.5719,0;-.4925,.0864,0;

Duplicates DB14844_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p7.sdf

Formula	C₂₄H₂₈N₄O
MW	388.51
InChIKey	VLULRUCCHYVXOH-SARJPXAXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.281
PSA	55.22
MR	123.963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	382.47033
PM7_Total_Energy_ev	-4350.23392
PM7_Electronic_Energy_ev	-39864.51058
PM7_Dipole_Debye	12.8638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.392
PM7_LUMO_Energy_ev	-7.352
PM7_COSMO_Area_square_ang	404.78
PM7_COSMO_Volue_cubic_ang	482.55
PM7_Electron_Affinity_ev	7.352
PM7_Ionization_Energy_ev	14.392
PM7_Energy_Gap_ev	7.04
PM7_Global_Hardness_ev	3.52
PM7_Global_Softness_ev	0.2840909090909091
PM7_Chemical_Potential_ev	-10.872
PM7_Electronigativity_ev	10.872
PM7_Back_Donation_Energy_ev	-0.88
PM7_Electrophilicity_ev	16.789827272727273
OPENEYE_Name	(11~{R})-11-benzyl-7-(o-tolylmethyl)-2,7-diaza-5,11-diazoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2CC3=C(CC2)N4C(=[NH+]CC4)N(C3=O)Cc5ccccc5C
Canonical_SMILES	Cc1ccccc1Cn1c(=O)c2C[N@H+](CCc2n2c1=[NH]CC2)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/p+2/fC24H28N4O/h25-26H/q+2
InChI_3D	1S/C24H27N4O/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/h2-10,25H,11-17H2,1H3/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s28;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;6.9486,-2.0018,0;6.9511,-1.0018,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.0841,-2.5047,0;6.0804,-.4995,0;-.9357,-2.5859,0;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;-.5954,-1.6456,0;4.341,-.4975,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;7.3817,-2.2517,0;7.3844,-.7523,0;-2.2474,-2.3867,0;.1998,-3.2722,0;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;-1.0656,-1.4755,0;-.1253,-1.8157,0;4.0911,-.9306,0;4.5908,-.0644,0;4.7127,1.5719,0;-.4925,.0864,0;
Duplicates	DB14844_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14844_p7.sdf