CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00944 (1107)

Formula C₃₂H₅₂N₄O₄

MW 556.79

InChIKey RWZVPVOZTJJMNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.48

logP 6.7622

PSA 59.08

MR 167.18

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.62265

PM7_Total_Energy_ev -6544.90536

PM7_Electronic_Energy_ev -65391.98222

PM7_Dipole_Debye 11.22661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.789

PM7_LUMO_Energy_ev -4.912

PM7_COSMO_Area_square_ang 639.4

PM7_COSMO_Volue_cubic_ang 752.14

PM7_Electron_Affinity_ev 4.912

PM7_Ionization_Energy_ev 12.789

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -8.8505

PM7_Electronigativity_ev 8.8505

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 9.944312587279422

OPENEYE_Name trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium

SMILES c1cc(cc(c1)OC(=O)N(C)CCCCCCCCCCN(C(=O)Oc2cccc(c2)[N+](C)(C)C)C)[N+](C)(C)C

Canonical_SMILES O=C(N(CCCCCCCCCCN(C(=O)Oc1cccc(c1)[N+](C)(C)C)C)C)Oc1cccc(c1)[N+](C)(C)C

InChI 1/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

InChI_3D 1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

AuxInfo 1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,5,6,31,32,7,8,9,10,11,12,13,14,33,34,35,36,37,38,39,40/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)/CRV:35+1,36+1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;;;;;;;;;;s23;s23;s24;s25;s26;s27;s28;s29;s30;s13s15s31;s14s16s32;s9s17s18s19;s10s20s21s22;d13;d14;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-.8675,.4975,0;6.9267,14.0233,0;;7.7942,14.5208,0;-.8675,1.5027,0;6.9267,13.0181,0;.8675,1.5027,0;8.6617,13.0181,0;.8675,.4975,0;8.6617,14.0233,0;0,2.0104,0;7.7942,12.5104,0;-.866,3.5104,0;8.6602,11.0104,0;-1.7321,5.0104,0;9.5263,9.5104,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;10.0283,13.6593,0;10.3923,15.0258,0;9.0258,15.3899,0;3.4641,7.0104,0;4.3301,7.5104,0;2.5981,6.5104,0;5.1961,8.0104,0;1.732,6.0104,0;6.0622,8.5104,0;.866,5.5104,0;6.9282,9.0104,0;0,5.0104,0;7.7942,9.5104,0;-.866,4.5104,0;8.6602,10.0104,0;1.7328,-.0038,0;9.527,14.5246,0;-1.7321,3.0104,0;9.5263,11.5104,0;0,3.0104,0;7.7942,11.5104,0;-1.3001,.2469,0;6.4941,14.2739,0;0,-.5,0;7.7942,15.0208,0;-1.3012,1.7514,0;6.493,12.7694,0;1.3012,1.7514,0;9.0955,12.7694,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;9.7763,9.9434,0;9.2763,9.0774,0;9.9593,9.2604,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;9.5956,13.4086,0;10.4609,13.9099,0;10.2789,13.2266,0;10.6429,14.5932,0;10.1417,15.4585,0;10.825,15.2764,0;9.4584,15.6405,0;8.5931,15.1392,0;8.7751,15.8225,0;3.7141,6.5774,0;3.2141,7.4434,0;4.5801,7.0774,0;4.0801,7.9434,0;2.8481,6.0774,0;2.3481,6.9434,0;4.9461,8.4434,0;5.4461,7.5774,0;1.982,5.5774,0;1.482,6.4434,0;5.8122,8.9434,0;6.3122,8.0774,0;1.116,5.0774,0;.616,5.9434,0;6.6782,9.4434,0;7.1782,8.5774,0;.25,4.5774,0;-.25,5.4434,0;7.5442,9.9434,0;8.0442,9.0774,0;

Duplicates DB00944

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00944.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00944.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00944.sdf

Formula	C₃₂H₅₂N₄O₄
MW	556.79
InChIKey	RWZVPVOZTJJMNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.48
logP	6.7622
PSA	59.08
MR	167.18
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.62265
PM7_Total_Energy_ev	-6544.90536
PM7_Electronic_Energy_ev	-65391.98222
PM7_Dipole_Debye	11.22661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.789
PM7_LUMO_Energy_ev	-4.912
PM7_COSMO_Area_square_ang	639.4
PM7_COSMO_Volue_cubic_ang	752.14
PM7_Electron_Affinity_ev	4.912
PM7_Ionization_Energy_ev	12.789
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-8.8505
PM7_Electronigativity_ev	8.8505
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	9.944312587279422
OPENEYE_Name	trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylammonio)phenoxy]carbonyl-amino]decyl]carbamoyl]oxyphenyl]ammonium
SMILES	c1cc(cc(c1)OC(=O)N(C)CCCCCCCCCCN(C(=O)Oc2cccc(c2)[N+](C)(C)C)C)[N+](C)(C)C
Canonical_SMILES	O=C(N(CCCCCCCCCCN(C(=O)Oc1cccc(c1)[N+](C)(C)C)C)C)Oc1cccc(c1)[N+](C)(C)C
InChI	1/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2
InChI_3D	1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2
AuxInfo	1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,5,6,31,32,7,8,9,10,11,12,13,14,33,34,35,36,37,38,39,40/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)/CRV:35+1,36+1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;;;;;;;;;;;s23;s23;s24;s25;s26;s27;s28;s29;s30;s13s15s31;s14s16s32;s9s17s18s19;s10s20s21s22;d13;d14;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:-.8675,.4975,0;6.9267,14.0233,0;;7.7942,14.5208,0;-.8675,1.5027,0;6.9267,13.0181,0;.8675,1.5027,0;8.6617,13.0181,0;.8675,.4975,0;8.6617,14.0233,0;0,2.0104,0;7.7942,12.5104,0;-.866,3.5104,0;8.6602,11.0104,0;-1.7321,5.0104,0;9.5263,9.5104,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;10.0283,13.6593,0;10.3923,15.0258,0;9.0258,15.3899,0;3.4641,7.0104,0;4.3301,7.5104,0;2.5981,6.5104,0;5.1961,8.0104,0;1.732,6.0104,0;6.0622,8.5104,0;.866,5.5104,0;6.9282,9.0104,0;0,5.0104,0;7.7942,9.5104,0;-.866,4.5104,0;8.6602,10.0104,0;1.7328,-.0038,0;9.527,14.5246,0;-1.7321,3.0104,0;9.5263,11.5104,0;0,3.0104,0;7.7942,11.5104,0;-1.3001,.2469,0;6.4941,14.2739,0;0,-.5,0;7.7942,15.0208,0;-1.3012,1.7514,0;6.493,12.7694,0;1.3012,1.7514,0;9.0955,12.7694,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;9.7763,9.9434,0;9.2763,9.0774,0;9.9593,9.2604,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;9.5956,13.4086,0;10.4609,13.9099,0;10.2789,13.2266,0;10.6429,14.5932,0;10.1417,15.4585,0;10.825,15.2764,0;9.4584,15.6405,0;8.5931,15.1392,0;8.7751,15.8225,0;3.7141,6.5774,0;3.2141,7.4434,0;4.5801,7.0774,0;4.0801,7.9434,0;2.8481,6.0774,0;2.3481,6.9434,0;4.9461,8.4434,0;5.4461,7.5774,0;1.982,5.5774,0;1.482,6.4434,0;5.8122,8.9434,0;6.3122,8.0774,0;1.116,5.0774,0;.616,5.9434,0;6.6782,9.4434,0;7.1782,8.5774,0;.25,4.5774,0;-.25,5.4434,0;7.5442,9.9434,0;8.0442,9.0774,0;
Duplicates	DB00944
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00944.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00944.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00944.sdf