CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11855_p7 (9577)

Formula C₃₅H₄₅N₅O₄

MW 599.77

InChIKey FYDWDCIFZSGNBU-VMIGOVIDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 5.9135

PSA 110.61

MR 181.96

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.97732

PM7_Total_Energy_ev -7005.57001

PM7_Electronic_Energy_ev -70077.74425

PM7_Dipole_Debye 40.20549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.725

PM7_LUMO_Energy_ev -5.869

PM7_COSMO_Area_square_ang 632.21

PM7_COSMO_Volue_cubic_ang 743.86

PM7_Electron_Affinity_ev 5.869

PM7_Ionization_Energy_ev 11.725

PM7_Energy_Gap_ev 5.856

PM7_Global_Hardness_ev 2.928

PM7_Global_Softness_ev 0.34153005464480873

PM7_Chemical_Potential_ev -8.797

PM7_Electronigativity_ev 8.797

PM7_Back_Donation_Energy_ev -0.732

PM7_Electrophilicity_ev 13.215028859289617

OPENEYE_Name [1-[2-[[4-[(4-carbamoylpiperidin-1-ium-1-yl)methyl]benzoyl]-methyl-amino]ethyl]piperidin-1-ium-4-yl] ~{N}-(2-phenylphenyl)carbamate

SMILES c1ccc(cc1)c2ccccc2NC(=O)OC3CC[NH+](CC3)CCN(C(=O)c4ccc(cc4)C[NH+]5CCC(CC5)C(=O)N)C

Canonical_SMILES O=C(Nc1ccccc1c1ccccc1)O[C@@H]1CC[N@H+](CC1)CCN(C(=O)c1ccc(cc1)C[N@@H+]1CC[C@@H](CC1)C(=O)N)C

InChI 1/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)/p+2/fC35H45N5O4/h37,39-40H,36H2/q+2

InChI_3D 1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)/p+2

AuxInfo 1/1/N:32,1,2,3,4,5,6,7,8,13,11,12,9,10,22,23,24,25,26,27,28,29,35,34,33,17,14,30,16,31,15,18,20,19,21,38,39,40,37,36,42,41,43,44/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s10;s5;d6s7;d8s14;s9d10;s11d12;d13s15;s16;;;;;;;s22;s23;s24;s25;s20s22s23;s24s25;;s17;;s34;s26s27s33;s28s29s34;s20;s18s21;s19s32s35;d19;d20;d21;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s38;s38;s39;s36;s37;/rC:-13.0215,15.8151,0;-12.6785,16.7545,0;-12.384,15.0447,0;-7.9855,17.5677,0;-7.3412,16.8029,0;-11.6879,16.9252,0;-11.3934,15.2154,0;-8.971,17.3979,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.6859,15.8586,0;-11.0403,16.1565,0;-9.3157,16.4536,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-8.6749,15.6792,0;-4.1946,6.9894,0;1.1236,-1.3417,0;-8.3758,13.9732,0;-.8675,.4975,0;.8675,.4975,0;-6.7277,11.1946,0;-8.4627,11.1947,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7277,10.1894,0;-8.4627,10.1895,0;;-7.5952,11.6922,0;-5.5192,5.8735,0;-1.1275,3.3488,0;-6.4677,8.3434,0;-5.8234,7.5786,0;0,2.0104,0;-7.5952,9.6817,0;.7807,-2.281,0;-9.0179,14.7398,0;-5.1791,6.8138,0;-3.8544,7.9298,0;2.1086,-1.169,0;-7.3908,14.1459,0;-8.7188,13.0338,0;-13.5143,15.7302,0;-12.999,17.1383,0;-12.5575,14.5758,0;-7.814,18.0374,0;-6.8489,16.8899,0;-11.5165,17.3949,0;-11.0746,14.8302,0;-9.2915,17.7817,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.3638,15.4762,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.5576,11.6648,0;-6.2352,11.1083,0;-8.9552,11.1083,0;-8.6328,11.6648,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.2354,10.2772,0;-6.5548,9.7203,0;-8.6355,9.7203,0;-8.9549,10.2772,0;-.321,-.3833,0;-7.2741,12.0755,0;-5.0491,5.7034,0;-5.9894,6.0436,0;-5.6893,5.4033,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.85,8.0212,0;-6.0853,8.6655,0;-5.441,7.9008,0;-6.2058,7.2565,0;.2882,-2.3674,0;1.1017,-2.6644,0;-9.5104,14.6535,0;.3221,2.3928,0;-7.9173,9.2994,0;

Duplicates DB11855_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p7.sdf

Formula	C₃₅H₄₅N₅O₄
MW	599.77
InChIKey	FYDWDCIFZSGNBU-VMIGOVIDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	5.9135
PSA	110.61
MR	181.96
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.97732
PM7_Total_Energy_ev	-7005.57001
PM7_Electronic_Energy_ev	-70077.74425
PM7_Dipole_Debye	40.20549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.725
PM7_LUMO_Energy_ev	-5.869
PM7_COSMO_Area_square_ang	632.21
PM7_COSMO_Volue_cubic_ang	743.86
PM7_Electron_Affinity_ev	5.869
PM7_Ionization_Energy_ev	11.725
PM7_Energy_Gap_ev	5.856
PM7_Global_Hardness_ev	2.928
PM7_Global_Softness_ev	0.34153005464480873
PM7_Chemical_Potential_ev	-8.797
PM7_Electronigativity_ev	8.797
PM7_Back_Donation_Energy_ev	-0.732
PM7_Electrophilicity_ev	13.215028859289617
OPENEYE_Name	[1-[2-[[4-[(4-carbamoylpiperidin-1-ium-1-yl)methyl]benzoyl]-methyl-amino]ethyl]piperidin-1-ium-4-yl] ~{N}-(2-phenylphenyl)carbamate
SMILES	c1ccc(cc1)c2ccccc2NC(=O)OC3CC[NH+](CC3)CCN(C(=O)c4ccc(cc4)C[NH+]5CCC(CC5)C(=O)N)C
Canonical_SMILES	O=C(Nc1ccccc1c1ccccc1)O[C@@H]1CC[N@H+](CC1)CCN(C(=O)c1ccc(cc1)C[N@@H+]1CC[C@@H](CC1)C(=O)N)C
InChI	1/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)/p+2/fC35H45N5O4/h37,39-40H,36H2/q+2
InChI_3D	1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)/p+2
AuxInfo	1/1/N:32,1,2,3,4,5,6,7,8,13,11,12,9,10,22,23,24,25,26,27,28,29,35,34,33,17,14,30,16,31,15,18,20,19,21,38,39,40,37,36,42,41,43,44/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s10;s5;d6s7;d8s14;s9d10;s11d12;d13s15;s16;;;;;;;s22;s23;s24;s25;s20s22s23;s24s25;;s17;;s34;s26s27s33;s28s29s34;s20;s18s21;s19s32s35;d19;d20;d21;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s38;s38;s39;s36;s37;/rC:-13.0215,15.8151,0;-12.6785,16.7545,0;-12.384,15.0447,0;-7.9855,17.5677,0;-7.3412,16.8029,0;-11.6879,16.9252,0;-11.3934,15.2154,0;-8.971,17.3979,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.6859,15.8586,0;-11.0403,16.1565,0;-9.3157,16.4536,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-8.6749,15.6792,0;-4.1946,6.9894,0;1.1236,-1.3417,0;-8.3758,13.9732,0;-.8675,.4975,0;.8675,.4975,0;-6.7277,11.1946,0;-8.4627,11.1947,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7277,10.1894,0;-8.4627,10.1895,0;;-7.5952,11.6922,0;-5.5192,5.8735,0;-1.1275,3.3488,0;-6.4677,8.3434,0;-5.8234,7.5786,0;0,2.0104,0;-7.5952,9.6817,0;.7807,-2.281,0;-9.0179,14.7398,0;-5.1791,6.8138,0;-3.8544,7.9298,0;2.1086,-1.169,0;-7.3908,14.1459,0;-8.7188,13.0338,0;-13.5143,15.7302,0;-12.999,17.1383,0;-12.5575,14.5758,0;-7.814,18.0374,0;-6.8489,16.8899,0;-11.5165,17.3949,0;-11.0746,14.8302,0;-9.2915,17.7817,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.3638,15.4762,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.5576,11.6648,0;-6.2352,11.1083,0;-8.9552,11.1083,0;-8.6328,11.6648,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.2354,10.2772,0;-6.5548,9.7203,0;-8.6355,9.7203,0;-8.9549,10.2772,0;-.321,-.3833,0;-7.2741,12.0755,0;-5.0491,5.7034,0;-5.9894,6.0436,0;-5.6893,5.4033,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.85,8.0212,0;-6.0853,8.6655,0;-5.441,7.9008,0;-6.2058,7.2565,0;.2882,-2.3674,0;1.1017,-2.6644,0;-9.5104,14.6535,0;.3221,2.3928,0;-7.9173,9.2994,0;
Duplicates	DB11855_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p7.sdf