CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02226_p0 (2482)

Formula C₄₂H₄₅N₈

MW 661.87

InChIKey NAARZDJZGYBXKL-AVIZGGRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 95

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 102

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.85

logP 9.281

PSA 111.55

MR 209.021

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 275.69788

PM7_Total_Energy_ev -7248.48453

PM7_Electronic_Energy_ev -98038.81651

PM7_Dipole_Debye 4.19757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.546

PM7_LUMO_Energy_ev -4.388

PM7_COSMO_Area_square_ang 535.97

PM7_COSMO_Volue_cubic_ang 828.44

PM7_Electron_Affinity_ev 4.388

PM7_Ionization_Energy_ev 10.546

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev -7.467

PM7_Electronigativity_ev 7.467

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 9.054252841831763

OPENEYE_Name 6-phenyl-5-[6-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine

SMILES c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N

Canonical_SMILES Nc1ccc2c(c1)[n+](CCCCCCc1nnn(c1)CCNc1c3CCCCc3nc3c1cccc3)c(c1c2ccc(c1)N)c1ccccc1

InChI 1/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1/fC42H45N8/h44-45H/q+1

InChI_3D 1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1

AuxInfo 1/5/N:37,38,1,3,4,36,2,33,5,34,39,9,10,35,6,31,11,32,12,13,7,8,42,41,40,14,15,16,21,25,26,30,17,18,19,22,20,23,29,24,27,28,48,49,50,43,44,45,46,47/E:(4,5)(12,13)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;d8;;;;s7;s8d17;d6;s14s17;d9s10;;d11s19;s15s18;s12d14;s13d15;s19d22;d20s21;s22;d16;s22;s29;s31;s32s33;s30;s35;s36;s37;s38;;s39;s40;s23d29;s30;d44;s16s40s45;d24s28s41;s25;s26;s27s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s48;s48;s49;s49;s50;/rC:.3918,11.7766,0;;-.193,10.9654,0;-.0131,12.691,0;0,-1.0057,0;.8679,.5079,0;-5.1693,14.1125,0;-6.3602,12.4865,0;-1.1928,11.0696,0;-1.0128,12.7953,0;.8679,-1.5033,0;-4.574,14.9256,0;-6.956,11.669,0;-3.1693,13.8992,0;-5.5342,10.6379,0;-.1147,4.7442,0;-4.7584,13.1977,0;-5.3588,12.3825,0;1.7358,0,0;-3.7583,13.0911,0;-1.6078,11.9851,0;3.4735,.0022,0;1.7371,-1.0057,0;-4.9459,11.4582,0;-3.574,14.8191,0;-6.543,10.7446,0;2.6012,.5067,0;-3.3483,12.1666,0;3.4738,-1.0059,0;-1.0925,4.9535,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-1.499,5.8671,0;-1.9056,6.7807,0;-2.3122,7.6944,0;-2.7188,8.608,0;-3.1254,9.5216,0;.8618,3.2521,0;-3.532,10.4352,0;1.7292,2.7544,0;2.6038,-1.5046,0;-1.5922,4.0856,0;-.923,3.3405,0;-.0056,3.7497,0;-3.9385,11.3488,0;-2.9839,15.6264,0;-7.1306,9.9354,0;2.5965,2.2567,0;.8891,11.7247,0;-.4337,.2487,0;.0114,10.5091,0;.2811,13.0953,0;-.4326,-1.2564,0;.8679,1.0079,0;-5.6666,14.1648,0;-6.5635,12.9433,0;-1.4851,10.664,0;-1.2152,13.2525,0;.8677,-2.0033,0;-4.7763,15.3829,0;-7.4533,11.7213,0;-2.6722,13.8455,0;-5.3296,10.1817,0;.2564,5.0793,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-1.9558,5.6638,0;-1.0422,6.0704,0;-2.3624,6.5774,0;-1.4488,6.984,0;-2.769,7.4911,0;-1.8554,7.8976,0;-3.1756,8.4047,0;-2.262,8.8113,0;-3.5822,9.3183,0;-2.6686,9.7249,0;.613,2.8184,0;1.1106,3.6857,0;-3.9888,10.2319,0;-3.0751,10.6385,0;1.978,3.1881,0;1.4803,2.3207,0;-2.4867,15.5727,0;-3.1859,16.0837,0;-6.927,9.4787,0;-7.6278,9.9875,0;3.0289,2.5078,0;

Duplicates DB02226_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02226_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02226_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02226_p0.sdf

Formula	C₄₂H₄₅N₈
MW	661.87
InChIKey	NAARZDJZGYBXKL-AVIZGGRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	95
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	102
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.85
logP	9.281
PSA	111.55
MR	209.021
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	275.69788
PM7_Total_Energy_ev	-7248.48453
PM7_Electronic_Energy_ev	-98038.81651
PM7_Dipole_Debye	4.19757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.546
PM7_LUMO_Energy_ev	-4.388
PM7_COSMO_Area_square_ang	535.97
PM7_COSMO_Volue_cubic_ang	828.44
PM7_Electron_Affinity_ev	4.388
PM7_Ionization_Energy_ev	10.546
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	-7.467
PM7_Electronigativity_ev	7.467
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	9.054252841831763
OPENEYE_Name	6-phenyl-5-[6-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine
SMILES	c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N
Canonical_SMILES	Nc1ccc2c(c1)[n+](CCCCCCc1nnn(c1)CCNc1c3CCCCc3nc3c1cccc3)c(c1c2ccc(c1)N)c1ccccc1
InChI	1/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1/fC42H45N8/h44-45H/q+1
InChI_3D	1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
AuxInfo	1/5/N:37,38,1,3,4,36,2,33,5,34,39,9,10,35,6,31,11,32,12,13,7,8,42,41,40,14,15,16,21,25,26,30,17,18,19,22,20,23,29,24,27,28,48,49,50,43,44,45,46,47/E:(4,5)(12,13)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;d8;;;;s7;s8d17;d6;s14s17;d9s10;;d11s19;s15s18;s12d14;s13d15;s19d22;d20s21;s22;d16;s22;s29;s31;s32s33;s30;s35;s36;s37;s38;;s39;s40;s23d29;s30;d44;s16s40s45;d24s28s41;s25;s26;s27s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s48;s48;s49;s49;s50;/rC:.3918,11.7766,0;;-.193,10.9654,0;-.0131,12.691,0;0,-1.0057,0;.8679,.5079,0;-5.1693,14.1125,0;-6.3602,12.4865,0;-1.1928,11.0696,0;-1.0128,12.7953,0;.8679,-1.5033,0;-4.574,14.9256,0;-6.956,11.669,0;-3.1693,13.8992,0;-5.5342,10.6379,0;-.1147,4.7442,0;-4.7584,13.1977,0;-5.3588,12.3825,0;1.7358,0,0;-3.7583,13.0911,0;-1.6078,11.9851,0;3.4735,.0022,0;1.7371,-1.0057,0;-4.9459,11.4582,0;-3.574,14.8191,0;-6.543,10.7446,0;2.6012,.5067,0;-3.3483,12.1666,0;3.4738,-1.0059,0;-1.0925,4.9535,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-1.499,5.8671,0;-1.9056,6.7807,0;-2.3122,7.6944,0;-2.7188,8.608,0;-3.1254,9.5216,0;.8618,3.2521,0;-3.532,10.4352,0;1.7292,2.7544,0;2.6038,-1.5046,0;-1.5922,4.0856,0;-.923,3.3405,0;-.0056,3.7497,0;-3.9385,11.3488,0;-2.9839,15.6264,0;-7.1306,9.9354,0;2.5965,2.2567,0;.8891,11.7247,0;-.4337,.2487,0;.0114,10.5091,0;.2811,13.0953,0;-.4326,-1.2564,0;.8679,1.0079,0;-5.6666,14.1648,0;-6.5635,12.9433,0;-1.4851,10.664,0;-1.2152,13.2525,0;.8677,-2.0033,0;-4.7763,15.3829,0;-7.4533,11.7213,0;-2.6722,13.8455,0;-5.3296,10.1817,0;.2564,5.0793,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-1.9558,5.6638,0;-1.0422,6.0704,0;-2.3624,6.5774,0;-1.4488,6.984,0;-2.769,7.4911,0;-1.8554,7.8976,0;-3.1756,8.4047,0;-2.262,8.8113,0;-3.5822,9.3183,0;-2.6686,9.7249,0;.613,2.8184,0;1.1106,3.6857,0;-3.9888,10.2319,0;-3.0751,10.6385,0;1.978,3.1881,0;1.4803,2.3207,0;-2.4867,15.5727,0;-3.1859,16.0837,0;-6.927,9.4787,0;-7.6278,9.9875,0;3.0289,2.5078,0;
Duplicates	DB02226_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02226_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02226_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02226_p0.sdf