CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03005_p0 (3291)

Formula C₄₂H₄₅N₈

MW 661.87

InChIKey ISUOMOOYAOQQPZ-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 292.02277

PM7_Total_Energy_ev -7248.45886

PM7_Electronic_Energy_ev -90363.9743

PM7_Dipole_Debye 17.75062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.526

PM7_LUMO_Energy_ev -4.674

PM7_COSMO_Area_square_ang 607.8

PM7_COSMO_Volue_cubic_ang 835.42

PM7_Electron_Affinity_ev 4.674

PM7_Ionization_Energy_ev 10.526

PM7_Energy_Gap_ev 5.852

PM7_Global_Hardness_ev 2.926

PM7_Global_Softness_ev 0.3417634996582365

PM7_Chemical_Potential_ev -7.6

PM7_Electronigativity_ev 7.6

PM7_Back_Donation_Energy_ev -0.7315

PM7_Electrophilicity_ev 9.87012987012987

OPENEYE_Name 6-phenyl-5-[6-[3-[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+]2CCCCCCc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N

Canonical_SMILES Nc1ccc2c(c1)[n+](CCCCCCc1cnnn1CCNc1c3CCCCc3nc3c1cccc3)c(c1c2ccc(c1)N)c1ccccc1

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

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

AuxInfo 1/5/N:37,38,1,3,4,36,2,33,5,34,39,9,10,35,6,31,11,32,12,13,7,8,42,41,40,14,15,16,21,25,26,30,17,18,19,22,20,23,29,24,27,28,48,49,50,43,44,45,47,46/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;s16;s23d29;d43;s30s40s45;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:-1.6559,5.4303,0;;-.7048,5.7392,0;-2.4028,6.0952,0;0,-1.0057,0;.8679,.5079,0;-2.1807,11.4392,0;-.2686,12.0763,0;-.4985,6.723,0;-2.1966,7.079,0;.8679,-1.5033,0;-3.1368,11.1209,0;.6919,12.3938,0;-2.5888,9.4697,0;1.2392,10.7249,0;6.271,4.9732,0;-1.4353,10.7684,0;-.4756,11.091,0;1.7358,0,0;-1.6393,9.7835,0;-1.2434,7.3979,0;3.4735,.0022,0;1.7371,-1.0057,0;.2783,10.4154,0;-3.341,10.1361,0;1.4458,11.7181,0;2.6012,.5067,0;-.8843,9.1107,0;3.4738,-1.0059,0;5.2944,4.7586,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;4.5487,5.4249,0;3.8031,6.0912,0;3.0574,6.7575,0;2.3117,7.4239,0;1.566,8.0902,0;4.3259,3.2613,0;.8204,8.7565,0;3.4612,2.759,0;6.7754,4.108,0;2.6038,-1.5046,0;6.1102,3.3592,0;5.1906,3.7636,0;.0747,9.4228,0;-4.29,9.8209,0;2.3959,12.0302,0;2.5965,2.2567,0;-1.7585,4.9409,0;-.4337,.2487,0;-.3327,5.4052,0;-2.8777,5.9387,0;-.4326,-1.2564,0;.8679,1.0079,0;-2.0786,11.9286,0;-.6414,12.4095,0;-.023,6.8775,0;-2.5701,7.4114,0;.8677,-2.0033,0;-3.5104,11.4531,0;.7941,12.8833,0;-2.6896,8.9799,0;1.611,10.3907,0;6.4719,5.4311,0;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;4.8819,5.7978,0;4.2156,5.0521,0;4.1362,6.4641,0;3.4699,5.7184,0;3.3905,7.1304,0;2.7242,6.3847,0;2.6449,7.7967,0;1.9785,7.051,0;1.8992,8.463,0;1.2329,7.7173,0;4.5771,2.829,0;4.0747,3.6937,0;1.1535,9.1293,0;.4872,8.3836,0;3.2101,3.1913,0;3.7124,2.3267,0;-4.6637,10.153,0;-4.3908,9.3311,0;2.7686,11.6969,0;2.4982,12.5196,0;2.1628,2.5055,0;

Duplicates DB03005_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03005_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03005_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03005_p0.sdf

Formula	C₄₂H₄₅N₈
MW	661.87
InChIKey	ISUOMOOYAOQQPZ-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	292.02277
PM7_Total_Energy_ev	-7248.45886
PM7_Electronic_Energy_ev	-90363.9743
PM7_Dipole_Debye	17.75062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.526
PM7_LUMO_Energy_ev	-4.674
PM7_COSMO_Area_square_ang	607.8
PM7_COSMO_Volue_cubic_ang	835.42
PM7_Electron_Affinity_ev	4.674
PM7_Ionization_Energy_ev	10.526
PM7_Energy_Gap_ev	5.852
PM7_Global_Hardness_ev	2.926
PM7_Global_Softness_ev	0.3417634996582365
PM7_Chemical_Potential_ev	-7.6
PM7_Electronigativity_ev	7.6
PM7_Back_Donation_Energy_ev	-0.7315
PM7_Electrophilicity_ev	9.87012987012987
OPENEYE_Name	6-phenyl-5-[6-[3-[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+]2CCCCCCc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N
Canonical_SMILES	Nc1ccc2c(c1)[n+](CCCCCCc1cnnn1CCNc1c3CCCCc3nc3c1cccc3)c(c1c2ccc(c1)N)c1ccccc1
InChI	1/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(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,45,47)/p+1/fC42H45N8/h44-45H/q+1
InChI_3D	1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(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,45,47)/p+1
AuxInfo	1/5/N:37,38,1,3,4,36,2,33,5,34,39,9,10,35,6,31,11,32,12,13,7,8,42,41,40,14,15,16,21,25,26,30,17,18,19,22,20,23,29,24,27,28,48,49,50,43,44,45,47,46/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;s16;s23d29;d43;s30s40s45;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:-1.6559,5.4303,0;;-.7048,5.7392,0;-2.4028,6.0952,0;0,-1.0057,0;.8679,.5079,0;-2.1807,11.4392,0;-.2686,12.0763,0;-.4985,6.723,0;-2.1966,7.079,0;.8679,-1.5033,0;-3.1368,11.1209,0;.6919,12.3938,0;-2.5888,9.4697,0;1.2392,10.7249,0;6.271,4.9732,0;-1.4353,10.7684,0;-.4756,11.091,0;1.7358,0,0;-1.6393,9.7835,0;-1.2434,7.3979,0;3.4735,.0022,0;1.7371,-1.0057,0;.2783,10.4154,0;-3.341,10.1361,0;1.4458,11.7181,0;2.6012,.5067,0;-.8843,9.1107,0;3.4738,-1.0059,0;5.2944,4.7586,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;4.5487,5.4249,0;3.8031,6.0912,0;3.0574,6.7575,0;2.3117,7.4239,0;1.566,8.0902,0;4.3259,3.2613,0;.8204,8.7565,0;3.4612,2.759,0;6.7754,4.108,0;2.6038,-1.5046,0;6.1102,3.3592,0;5.1906,3.7636,0;.0747,9.4228,0;-4.29,9.8209,0;2.3959,12.0302,0;2.5965,2.2567,0;-1.7585,4.9409,0;-.4337,.2487,0;-.3327,5.4052,0;-2.8777,5.9387,0;-.4326,-1.2564,0;.8679,1.0079,0;-2.0786,11.9286,0;-.6414,12.4095,0;-.023,6.8775,0;-2.5701,7.4114,0;.8677,-2.0033,0;-3.5104,11.4531,0;.7941,12.8833,0;-2.6896,8.9799,0;1.611,10.3907,0;6.4719,5.4311,0;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;4.8819,5.7978,0;4.2156,5.0521,0;4.1362,6.4641,0;3.4699,5.7184,0;3.3905,7.1304,0;2.7242,6.3847,0;2.6449,7.7967,0;1.9785,7.051,0;1.8992,8.463,0;1.2329,7.7173,0;4.5771,2.829,0;4.0747,3.6937,0;1.1535,9.1293,0;.4872,8.3836,0;3.2101,3.1913,0;3.7124,2.3267,0;-4.6637,10.153,0;-4.3908,9.3311,0;2.7686,11.6969,0;2.4982,12.5196,0;2.1628,2.5055,0;
Duplicates	DB03005_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03005_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03005_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03005_p0.sdf