CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12624_p7 (10399)

Formula C₃₆H₆₄N₄

MW 552.93

InChIKey ZVXNYZWXUADSRV-BULMKIGXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 104

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 105

Rotat_Bonds 25

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.02

logP 10.0614

PSA 57.56

MR 179.807

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.09144

PM7_Total_Energy_ev -6019.57655

PM7_Electronic_Energy_ev -57771.81756

PM7_Dipole_Debye 16.04022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.453

PM7_LUMO_Energy_ev -5.267

PM7_COSMO_Area_square_ang 738.48

PM7_COSMO_Volue_cubic_ang 798.41

PM7_Electron_Affinity_ev 5.267

PM7_Ionization_Energy_ev 13.453

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -9.36

PM7_Electronigativity_ev 9.36

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 10.702369899828977

OPENEYE_Name octyl-[1-[10-(4-octyliminio-1-pyridyl)decyl]-4-pyridylidene]ammonium

SMILES c1cn(ccc1=[NH+]CCCCCCCC)CCCCCCCCCCn2ccc(=[NH+]CCCCCCCC)cc2

Canonical_SMILES CCCCCCCC[NH]=c1ccn(cc1)CCCCCCCCCCn1ccc(=[NH]CCCCCCCC)cc1

InChI 1/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3/p+2/fC36H64N4/h37-38H/q+2

InChI_3D 1S/C36H64N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34,37-38H,3-22,27-30H2,1-2H3

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,21,22,19,20,23,24,25,26,27,28,29,30,31,32,1,2,3,4,33,34,35,36,5,6,7,8,9,10,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32,33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1s2;s3s4;;;s11;s12;s13;s14;s15;s16;;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;d9s33;d10s34;s5s6s35;s7s8s36;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,14.5233,0;.8675,14.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,13.5181,0;.8675,13.5181,0;;0,15.0208,0;-6.9282,-5,0;-6.9282,20.0208,0;-6.0622,-4.5,0;-6.0622,19.5208,0;-5.1962,-4,0;-5.1962,19.0208,0;-4.3301,-3.5,0;-4.3301,18.5208,0;0,7.0104,0;0,8.0104,0;-3.4641,-3,0;-3.4641,18.0208,0;0,6.0104,0;0,9.0104,0;-2.5981,-2.5,0;-2.5981,17.5208,0;0,5.0104,0;0,10.0104,0;-1.7321,-2,0;-1.7321,17.0208,0;0,4.0104,0;0,11.0104,0;-.866,-1.5,0;-.866,16.5208,0;0,3.0104,0;0,12.0104,0;0,-1,0;0,16.0208,0;0,2.0104,0;0,13.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,14.7739,0;1.3001,14.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3013,13.2694,0;1.3012,13.2694,0;-7.1782,-4.567,0;-6.6782,-5.433,0;-7.3612,-5.25,0;-7.1782,19.5878,0;-6.6782,20.4538,0;-7.3612,20.2708,0;-5.8122,-4.933,0;-6.3122,-4.067,0;-5.8122,19.9538,0;-6.3122,19.0878,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-4.9462,19.4538,0;-5.4462,18.5878,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-4.0801,18.9538,0;-4.5801,18.0878,0;-.5,7.0104,0;.5,7.0104,0;.5,8.0104,0;-.5,8.0104,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-3.2141,18.4538,0;-3.7141,17.5878,0;.5,6.0104,0;-.5,6.0104,0;.5,9.0104,0;-.5,9.0104,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-2.3481,17.9538,0;-2.8481,17.0878,0;.5,5.0104,0;-.5,5.0104,0;.5,10.0104,0;-.5,10.0104,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-1.4821,17.4538,0;-1.9821,16.5878,0;.5,4.0104,0;-.5,4.0104,0;.5,11.0104,0;-.5,11.0104,0;-.616,-1.933,0;-1.116,-1.067,0;-.616,16.9538,0;-1.116,16.0878,0;.5,3.0104,0;-.5,3.0104,0;.5,12.0104,0;-.5,12.0104,0;.433,-1.25,0;.433,16.2708,0;

Duplicates DB12624_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12624_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12624_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12624_p7.sdf

Formula	C₃₆H₆₄N₄
MW	552.93
InChIKey	ZVXNYZWXUADSRV-BULMKIGXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	104
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	105
Rotat_Bonds	25
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.02
logP	10.0614
PSA	57.56
MR	179.807
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.09144
PM7_Total_Energy_ev	-6019.57655
PM7_Electronic_Energy_ev	-57771.81756
PM7_Dipole_Debye	16.04022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.453
PM7_LUMO_Energy_ev	-5.267
PM7_COSMO_Area_square_ang	738.48
PM7_COSMO_Volue_cubic_ang	798.41
PM7_Electron_Affinity_ev	5.267
PM7_Ionization_Energy_ev	13.453
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-9.36
PM7_Electronigativity_ev	9.36
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	10.702369899828977
OPENEYE_Name	octyl-[1-[10-(4-octyliminio-1-pyridyl)decyl]-4-pyridylidene]ammonium
SMILES	c1cn(ccc1=[NH+]CCCCCCCC)CCCCCCCCCCn2ccc(=[NH+]CCCCCCCC)cc2
Canonical_SMILES	CCCCCCCC[NH]=c1ccn(cc1)CCCCCCCCCCn1ccc(=[NH]CCCCCCCC)cc1
InChI	1/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3/p+2/fC36H64N4/h37-38H/q+2
InChI_3D	1S/C36H64N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34,37-38H,3-22,27-30H2,1-2H3
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,21,22,19,20,23,24,25,26,27,28,29,30,31,32,1,2,3,4,33,34,35,36,5,6,7,8,9,10,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32,33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1s2;s3s4;;;s11;s12;s13;s14;s15;s16;;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;d9s33;d10s34;s5s6s35;s7s8s36;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,14.5233,0;.8675,14.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,13.5181,0;.8675,13.5181,0;;0,15.0208,0;-6.9282,-5,0;-6.9282,20.0208,0;-6.0622,-4.5,0;-6.0622,19.5208,0;-5.1962,-4,0;-5.1962,19.0208,0;-4.3301,-3.5,0;-4.3301,18.5208,0;0,7.0104,0;0,8.0104,0;-3.4641,-3,0;-3.4641,18.0208,0;0,6.0104,0;0,9.0104,0;-2.5981,-2.5,0;-2.5981,17.5208,0;0,5.0104,0;0,10.0104,0;-1.7321,-2,0;-1.7321,17.0208,0;0,4.0104,0;0,11.0104,0;-.866,-1.5,0;-.866,16.5208,0;0,3.0104,0;0,12.0104,0;0,-1,0;0,16.0208,0;0,2.0104,0;0,13.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,14.7739,0;1.3001,14.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3013,13.2694,0;1.3012,13.2694,0;-7.1782,-4.567,0;-6.6782,-5.433,0;-7.3612,-5.25,0;-7.1782,19.5878,0;-6.6782,20.4538,0;-7.3612,20.2708,0;-5.8122,-4.933,0;-6.3122,-4.067,0;-5.8122,19.9538,0;-6.3122,19.0878,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-4.9462,19.4538,0;-5.4462,18.5878,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-4.0801,18.9538,0;-4.5801,18.0878,0;-.5,7.0104,0;.5,7.0104,0;.5,8.0104,0;-.5,8.0104,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-3.2141,18.4538,0;-3.7141,17.5878,0;.5,6.0104,0;-.5,6.0104,0;.5,9.0104,0;-.5,9.0104,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-2.3481,17.9538,0;-2.8481,17.0878,0;.5,5.0104,0;-.5,5.0104,0;.5,10.0104,0;-.5,10.0104,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-1.4821,17.4538,0;-1.9821,16.5878,0;.5,4.0104,0;-.5,4.0104,0;.5,11.0104,0;-.5,11.0104,0;-.616,-1.933,0;-1.116,-1.067,0;-.616,16.9538,0;-1.116,16.0878,0;.5,3.0104,0;-.5,3.0104,0;.5,12.0104,0;-.5,12.0104,0;.433,-1.25,0;.433,16.2708,0;
Duplicates	DB12624_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12624_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12624_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12624_p7.sdf