CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03373_p0 (3659)

Formula C₂₇H₃₁N₆O

MW 455.58

InChIKey JABMRQOJSAZJAD-FLOFTPQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 5.7225

PSA 106.18

MR 143.803

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.23167

PM7_Total_Energy_ev -5140.01994

PM7_Electronic_Energy_ev -51416.39282

PM7_Dipole_Debye 14.65067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.69

PM7_LUMO_Energy_ev -4.33

PM7_COSMO_Area_square_ang 436.4

PM7_COSMO_Volue_cubic_ang 569.73

PM7_Electron_Affinity_ev 4.33

PM7_Ionization_Energy_ev 10.69

PM7_Energy_Gap_ev 6.36

PM7_Global_Hardness_ev 3.18

PM7_Global_Softness_ev 0.31446540880503143

PM7_Chemical_Potential_ev -7.51

PM7_Electronigativity_ev 7.51

PM7_Back_Donation_Energy_ev -0.795

PM7_Electrophilicity_ev 8.867940251572326

OPENEYE_Name [amino-[7-[[6-[(1-ethanimidoyl-4-piperidyl)oxy]-2-methyl-benzimidazol-1-yl]methyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1ccc(c2)Cn3c4cc(ccc4nc3C)OC5CCN(CC5)C(=N)C)C(=[NH2+])N

Canonical_SMILES CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=[NH2])N)c(n2)C

InChI 1/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/fC27H31N6O/h29-30H2/q+1

InChI_3D 1S/C27H31N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16,29-30H2,1-2H3/b28-17-

AuxInfo 1/1/N:26,25,4,2,1,3,6,5,20,21,22,23,8,7,9,27,19,17,13,10,12,11,24,16,14,15,18,29,32,33,28,31,30,34/E:(9,10)(11,12)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s1s2;s7s8d10;s3d7;s4d8;s5;s9d14;s6d9;;s12;;;;s20;s21;s20s21;s17;s19;s13;s14d17;w19;s15s17s27;s19s22s23;s18;d18;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s32;s32;s33;s33;/rC:4.2416,6.081,0;2.9505,4.9207,0;5.2197,6.2916,0;2.6382,3.9656,0;.868,-.4979,0;;5.587,4.586,0;4.2978,3.4274,0;.868,1.5137,0;3.9285,5.1296,0;4.6021,4.3829,0;5.8924,5.544,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.8701,5.7544,0;-5.3471,1.1351,0;-3.0181,-.1465,0;-2.7234,1.5633,0;-4.0087,.0242,0;-3.714,1.734,0;-2.3805,.6239,0;4.2858,.5023,0;-5.6928,2.0735,0;3.0028,2.2678,0;2.6938,-.3126,0;-5.9869,.3666,0;2.6938,1.3168,0;-4.3617,.9653,0;7.1766,6.7063,0;7.5411,5.013,0;-.8675,1.5033,0;3.9073,6.4528,0;2.6161,5.2924,0;5.3737,6.7673,0;2.1491,3.8619,0;.8677,-.9979,0;-.4327,-.2506,0;5.9214,4.2143,0;4.6332,3.0566,0;.868,2.0137,0;-2.5836,-.394,0;-3.1868,-.6172,0;-2.7249,2.0633,0;-2.2312,1.651,0;-4.0057,-.4758,0;-4.5004,-.0665,0;-4.147,1.984,0;-3.5439,2.2041,0;-2.0572,.2424,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-6.162,1.9006,0;-5.2236,2.2463,0;-5.8656,2.5427,0;3.4784,2.1133,0;2.5273,2.4224,0;-5.8141,-.1026,0;6.8411,7.077,0;7.6654,6.8115,0;8.0299,5.1182,0;7.3878,4.5371,0;

Duplicates DB03373_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03373_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03373_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03373_p0.sdf

Formula	C₂₇H₃₁N₆O
MW	455.58
InChIKey	JABMRQOJSAZJAD-FLOFTPQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	5.7225
PSA	106.18
MR	143.803
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.23167
PM7_Total_Energy_ev	-5140.01994
PM7_Electronic_Energy_ev	-51416.39282
PM7_Dipole_Debye	14.65067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.69
PM7_LUMO_Energy_ev	-4.33
PM7_COSMO_Area_square_ang	436.4
PM7_COSMO_Volue_cubic_ang	569.73
PM7_Electron_Affinity_ev	4.33
PM7_Ionization_Energy_ev	10.69
PM7_Energy_Gap_ev	6.36
PM7_Global_Hardness_ev	3.18
PM7_Global_Softness_ev	0.31446540880503143
PM7_Chemical_Potential_ev	-7.51
PM7_Electronigativity_ev	7.51
PM7_Back_Donation_Energy_ev	-0.795
PM7_Electrophilicity_ev	8.867940251572326
OPENEYE_Name	[amino-[7-[[6-[(1-ethanimidoyl-4-piperidyl)oxy]-2-methyl-benzimidazol-1-yl]methyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1ccc(c2)Cn3c4cc(ccc4nc3C)OC5CCN(CC5)C(=N)C)C(=[NH2+])N
Canonical_SMILES	CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=[NH2])N)c(n2)C
InChI	1/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/fC27H31N6O/h29-30H2/q+1
InChI_3D	1S/C27H31N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16,29-30H2,1-2H3/b28-17-
AuxInfo	1/1/N:26,25,4,2,1,3,6,5,20,21,22,23,8,7,9,27,19,17,13,10,12,11,24,16,14,15,18,29,32,33,28,31,30,34/E:(9,10)(11,12)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s1s2;s7s8d10;s3d7;s4d8;s5;s9d14;s6d9;;s12;;;;s20;s21;s20s21;s17;s19;s13;s14d17;w19;s15s17s27;s19s22s23;s18;d18;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s32;s32;s33;s33;/rC:4.2416,6.081,0;2.9505,4.9207,0;5.2197,6.2916,0;2.6382,3.9656,0;.868,-.4979,0;;5.587,4.586,0;4.2978,3.4274,0;.868,1.5137,0;3.9285,5.1296,0;4.6021,4.3829,0;5.8924,5.544,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.8701,5.7544,0;-5.3471,1.1351,0;-3.0181,-.1465,0;-2.7234,1.5633,0;-4.0087,.0242,0;-3.714,1.734,0;-2.3805,.6239,0;4.2858,.5023,0;-5.6928,2.0735,0;3.0028,2.2678,0;2.6938,-.3126,0;-5.9869,.3666,0;2.6938,1.3168,0;-4.3617,.9653,0;7.1766,6.7063,0;7.5411,5.013,0;-.8675,1.5033,0;3.9073,6.4528,0;2.6161,5.2924,0;5.3737,6.7673,0;2.1491,3.8619,0;.8677,-.9979,0;-.4327,-.2506,0;5.9214,4.2143,0;4.6332,3.0566,0;.868,2.0137,0;-2.5836,-.394,0;-3.1868,-.6172,0;-2.7249,2.0633,0;-2.2312,1.651,0;-4.0057,-.4758,0;-4.5004,-.0665,0;-4.147,1.984,0;-3.5439,2.2041,0;-2.0572,.2424,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-6.162,1.9006,0;-5.2236,2.2463,0;-5.8656,2.5427,0;3.4784,2.1133,0;2.5273,2.4224,0;-5.8141,-.1026,0;6.8411,7.077,0;7.6654,6.8115,0;8.0299,5.1182,0;7.3878,4.5371,0;
Duplicates	DB03373_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03373_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03373_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03373_p0.sdf