CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11855_p0 (9576)

Formula C₃₅H₄₃N₅O₄

MW 597.76

InChIKey FYDWDCIFZSGNBU-ZYXXTMJVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 5.4851

PSA 108.21

MR 180.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.00244

PM7_Total_Energy_ev -6992.12249

PM7_Electronic_Energy_ev -68185.34639

PM7_Dipole_Debye 8.27964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 634.03

PM7_COSMO_Volue_cubic_ang 746.45

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.357346749854904

OPENEYE_Name [1-[2-[[4-[(4-carbamoyl-1-piperidyl)methyl]benzoyl]-methyl-amino]ethyl]-4-piperidyl] ~{N}-(2-phenylphenyl)carbamate

SMILES c1ccc(cc1)c2ccccc2NC(=O)OC3CCN(CC3)CCN(C(=O)c4ccc(cc4)CN5CCC(CC5)C(=O)N)C

Canonical_SMILES O=C(Nc1ccccc1c1ccccc1)OC1CCN(CC1)CCN(C(=O)c1ccc(cc1)CN1CCC(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)/f/h37H,36H2

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)

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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.2924,17.4042,0;-5.9494,18.3436,0;-5.6548,16.6338,0;-1.2564,19.1567,0;-.6121,18.3919,0;-4.9588,18.5142,0;-4.6642,16.8044,0;-2.2419,18.9869,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,4.5181,0;.8675,4.5181,0;-.9568,17.4477,0;-4.3112,17.7455,0;-2.5866,18.0427,0;0,6.0208,0;0,4.0104,0;-1.9458,17.2683,0;0,7.7708,0;1.1236,-1.3417,0;-1.6467,15.5622,0;-.8675,.4975,0;.8675,.4975,0;.0015,12.7837,0;-1.7335,12.7837,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,11.7785,0;-1.7335,11.7785,0;;-.866,13.2812,0;-1.7321,7.7708,0;0,3.0104,0;-.866,10.2708,0;-.866,9.2708,0;0,2.0104,0;-.866,11.2708,0;.7807,-2.281,0;-2.2887,16.3289,0;-.866,8.2708,0;.866,8.2708,0;2.1086,-1.169,0;-.6617,15.7349,0;-1.9896,14.6229,0;-6.7851,17.3193,0;-6.2698,18.7274,0;-5.8283,16.1648,0;-1.0849,19.6264,0;-.1197,18.479,0;-4.7873,18.9839,0;-4.3455,16.4192,0;-2.5623,19.3707,0;-1.3001,5.7739,0;1.3001,5.7739,0;-1.3012,4.2694,0;1.3012,4.2694,0;-.6346,17.0653,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.1716,13.2539,0;.494,12.6974,0;-2.226,12.6974,0;-1.9036,13.2539,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4937,11.8663,0;.1743,11.3093,0;-1.9064,11.3093,0;-2.2258,11.8663,0;-.321,-.3833,0;-.545,13.6645,0;-1.4821,7.3378,0;-1.9821,8.2038,0;-2.1651,7.5208,0;-.5,3.0104,0;.5,3.0104,0;-1.366,10.2708,0;-.366,10.2708,0;-.366,9.2708,0;-1.366,9.2708,0;.2882,-2.3674,0;1.1017,-2.6644,0;-2.7812,16.2425,0;

Duplicates DB11855_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p0.sdf

Formula	C₃₅H₄₃N₅O₄
MW	597.76
InChIKey	FYDWDCIFZSGNBU-ZYXXTMJVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	5.4851
PSA	108.21
MR	180.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.00244
PM7_Total_Energy_ev	-6992.12249
PM7_Electronic_Energy_ev	-68185.34639
PM7_Dipole_Debye	8.27964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	634.03
PM7_COSMO_Volue_cubic_ang	746.45
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.357346749854904
OPENEYE_Name	[1-[2-[[4-[(4-carbamoyl-1-piperidyl)methyl]benzoyl]-methyl-amino]ethyl]-4-piperidyl] ~{N}-(2-phenylphenyl)carbamate
SMILES	c1ccc(cc1)c2ccccc2NC(=O)OC3CCN(CC3)CCN(C(=O)c4ccc(cc4)CN5CCC(CC5)C(=O)N)C
Canonical_SMILES	O=C(Nc1ccccc1c1ccccc1)OC1CCN(CC1)CCN(C(=O)c1ccc(cc1)CN1CCC(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)/f/h37H,36H2
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)
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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.2924,17.4042,0;-5.9494,18.3436,0;-5.6548,16.6338,0;-1.2564,19.1567,0;-.6121,18.3919,0;-4.9588,18.5142,0;-4.6642,16.8044,0;-2.2419,18.9869,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,4.5181,0;.8675,4.5181,0;-.9568,17.4477,0;-4.3112,17.7455,0;-2.5866,18.0427,0;0,6.0208,0;0,4.0104,0;-1.9458,17.2683,0;0,7.7708,0;1.1236,-1.3417,0;-1.6467,15.5622,0;-.8675,.4975,0;.8675,.4975,0;.0015,12.7837,0;-1.7335,12.7837,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,11.7785,0;-1.7335,11.7785,0;;-.866,13.2812,0;-1.7321,7.7708,0;0,3.0104,0;-.866,10.2708,0;-.866,9.2708,0;0,2.0104,0;-.866,11.2708,0;.7807,-2.281,0;-2.2887,16.3289,0;-.866,8.2708,0;.866,8.2708,0;2.1086,-1.169,0;-.6617,15.7349,0;-1.9896,14.6229,0;-6.7851,17.3193,0;-6.2698,18.7274,0;-5.8283,16.1648,0;-1.0849,19.6264,0;-.1197,18.479,0;-4.7873,18.9839,0;-4.3455,16.4192,0;-2.5623,19.3707,0;-1.3001,5.7739,0;1.3001,5.7739,0;-1.3012,4.2694,0;1.3012,4.2694,0;-.6346,17.0653,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.1716,13.2539,0;.494,12.6974,0;-2.226,12.6974,0;-1.9036,13.2539,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4937,11.8663,0;.1743,11.3093,0;-1.9064,11.3093,0;-2.2258,11.8663,0;-.321,-.3833,0;-.545,13.6645,0;-1.4821,7.3378,0;-1.9821,8.2038,0;-2.1651,7.5208,0;-.5,3.0104,0;.5,3.0104,0;-1.366,10.2708,0;-.366,10.2708,0;-.366,9.2708,0;-1.366,9.2708,0;.2882,-2.3674,0;1.1017,-2.6644,0;-2.7812,16.2425,0;
Duplicates	DB11855_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11855_p0.sdf