CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04452_p7 (4764)

Formula C₂₁H₂₂N₆O

MW 374.44

InChIKey HOUSDILKOJMENG-XIAWIBSINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.44

logP 4.3548

PSA 121.45

MR 116.296

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 347.1168

PM7_Total_Energy_ev -4275.82253

PM7_Electronic_Energy_ev -33719.76953

PM7_Dipole_Debye 5.07393

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.803

PM7_LUMO_Energy_ev -6.502

PM7_COSMO_Area_square_ang 400.44

PM7_COSMO_Volue_cubic_ang 435.66

PM7_Electron_Affinity_ev 6.502

PM7_Ionization_Energy_ev 13.803

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -10.1525

PM7_Electronigativity_ev 10.1525

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 14.117690213669361

OPENEYE_Name 1,3-bis(4-amino-2-methyl-quinolin-1-ium-6-yl)urea

SMILES c1cc(cc2c1[nH+]c(cc2N)C)NC(=O)Nc3ccc4c(c3)c(cc([nH+]4)C)N

Canonical_SMILES O=C(Nc1ccc2c(c1)c(N)cc([nH+]2)C)Nc1ccc2c(c1)c(N)cc([nH+]2)C

InChI 1/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)/p+2/fC21H22N6O/h24-27H,22-23H2/q+2

InChI_3D 1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)/p+2

AuxInfo 1/1/N:20,21,3,4,1,2,7,8,5,6,17,18,13,14,9,10,15,16,11,12,19,24,25,22,23,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s6;s1d9;s2d10;s3d5;s4d6;d7s9;d8s10;s7;s8;;s17;s18;s11d17;s12d18;s15;s16;s13s19;s14s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s24;s24;s25;s25;s26;s27;s22;s23;/rC:.8707,1.5185,0;-3.471,.0121,0;0,1.0089,0;-2.5988,-.4949,0;.8707,-.4993,0;-3.4651,-2.0057,0;3.4805,-.0073,0;-6.0763,-1.5213,0;1.7371,0,0;-4.333,-1.5089,0;1.7414,1.0089,0;-4.3402,-.5,0;;-2.5959,-1.5038,0;2.6039,-.5053,0;-5.1983,-2.0167,0;3.4848,1.0014,0;-6.0836,-.5126,0;-.8638,-1.5013,0;4.3535,1.4968,0;-6.9537,-.0198,0;2.6125,1.5125,0;-5.2128,.001,0;2.5983,-1.5053,0;-5.1898,-3.0167,0;-.8653,-.5013,0;-1.7291,-2.0025,0;.0029,-2,0;.8707,2.0185,0;-3.4725,.5121,0;-.4338,1.2576,0;-2.1658,-.2449,0;.8712,-.9993,0;-3.4642,-2.5057,0;3.9121,-.2597,0;-6.5072,-1.775,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-6.7073,.4153,0;-7.2001,-.4549,0;-7.3888,.2266,0;3.0299,-1.7577,0;2.1639,-1.7529,0;-5.6206,-3.2704,0;-4.7546,-3.263,0;-1.2987,-.2519,0;-1.7284,-2.5025,0;2.614,2.0125,0;-5.2157,.501,0;

Duplicates DB04452_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04452_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04452_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04452_p7.sdf

Formula	C₂₁H₂₂N₆O
MW	374.44
InChIKey	HOUSDILKOJMENG-XIAWIBSINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.44
logP	4.3548
PSA	121.45
MR	116.296
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	347.1168
PM7_Total_Energy_ev	-4275.82253
PM7_Electronic_Energy_ev	-33719.76953
PM7_Dipole_Debye	5.07393
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.803
PM7_LUMO_Energy_ev	-6.502
PM7_COSMO_Area_square_ang	400.44
PM7_COSMO_Volue_cubic_ang	435.66
PM7_Electron_Affinity_ev	6.502
PM7_Ionization_Energy_ev	13.803
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-10.1525
PM7_Electronigativity_ev	10.1525
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	14.117690213669361
OPENEYE_Name	1,3-bis(4-amino-2-methyl-quinolin-1-ium-6-yl)urea
SMILES	c1cc(cc2c1[nH+]c(cc2N)C)NC(=O)Nc3ccc4c(c3)c(cc([nH+]4)C)N
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(N)cc([nH+]2)C)Nc1ccc2c(c1)c(N)cc([nH+]2)C
InChI	1/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)/p+2/fC21H22N6O/h24-27H,22-23H2/q+2
InChI_3D	1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)/p+2
AuxInfo	1/1/N:20,21,3,4,1,2,7,8,5,6,17,18,13,14,9,10,15,16,11,12,19,24,25,22,23,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/gE:(1,2)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5;s6;s1d9;s2d10;s3d5;s4d6;d7s9;d8s10;s7;s8;;s17;s18;s11d17;s12d18;s15;s16;s13s19;s14s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s24;s24;s25;s25;s26;s27;s22;s23;/rC:.8707,1.5185,0;-3.471,.0121,0;0,1.0089,0;-2.5988,-.4949,0;.8707,-.4993,0;-3.4651,-2.0057,0;3.4805,-.0073,0;-6.0763,-1.5213,0;1.7371,0,0;-4.333,-1.5089,0;1.7414,1.0089,0;-4.3402,-.5,0;;-2.5959,-1.5038,0;2.6039,-.5053,0;-5.1983,-2.0167,0;3.4848,1.0014,0;-6.0836,-.5126,0;-.8638,-1.5013,0;4.3535,1.4968,0;-6.9537,-.0198,0;2.6125,1.5125,0;-5.2128,.001,0;2.5983,-1.5053,0;-5.1898,-3.0167,0;-.8653,-.5013,0;-1.7291,-2.0025,0;.0029,-2,0;.8707,2.0185,0;-3.4725,.5121,0;-.4338,1.2576,0;-2.1658,-.2449,0;.8712,-.9993,0;-3.4642,-2.5057,0;3.9121,-.2597,0;-6.5072,-1.775,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-6.7073,.4153,0;-7.2001,-.4549,0;-7.3888,.2266,0;3.0299,-1.7577,0;2.1639,-1.7529,0;-5.6206,-3.2704,0;-4.7546,-3.263,0;-1.2987,-.2519,0;-1.7284,-2.5025,0;2.614,2.0125,0;-5.2157,.501,0;
Duplicates	DB04452_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04452_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04452_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04452_p7.sdf