CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101358_s0_p7 (1436)

Formula C₃₁H₅₂N₃O₄

MW 530.77

InChIKey GKVLRYZVOFSXSK-NJKOGSHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 5.2576

PSA 103.35

MR 159.925

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.50471

PM7_Total_Energy_ev -6246.27489

PM7_Electronic_Energy_ev -66976.95392

PM7_Dipole_Debye 11.13925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.264

PM7_LUMO_Energy_ev -3.145

PM7_COSMO_Area_square_ang 560.89

PM7_COSMO_Volue_cubic_ang 718.78

PM7_Electron_Affinity_ev 3.145

PM7_Ionization_Energy_ev 12.264

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -7.7045

PM7_Electronigativity_ev 7.7045

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 6.509411147055598

OPENEYE_Name [(1~{S})-4-benzyloxy-4-oxo-1-[[(2~{S})-1-tridecanoyl-2-piperidyl]methylcarbamoyl]butyl]ammonium

SMILES c1ccc(cc1)COC(=O)CCC(C(=O)NCC2CCCCN2C(=O)CCCCCCCCCCCC)[NH3+]

Canonical_SMILES CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@H](CCC(=O)OCc1ccccc1)[NH3+]

InChI 1/C31H51N3O4/c1-2-3-4-5-6-7-8-9-10-14-20-29(35)34-23-16-15-19-27(34)24-33-31(37)28(32)21-22-30(36)38-25-26-17-12-11-13-18-26/h11-13,17-18,27-28H,2-10,14-16,19-25,32H2,1H3,(H,33,37)/p+1/fC31H52N3O4/h32-33H/q+1

InChI_3D 1S/C31H51N3O4/c1-2-3-4-5-6-7-8-9-10-14-20-29(35)34-23-16-15-19-27(34)24-33-31(37)28(32)21-22-30(36)38-25-26-17-12-11-13-18-26/h11-13,17-18,27-28H,2-10,14-16,19-25,32H2,1H3,(H,33,37)/p+1/t27-,28-/m0/s1

AuxInfo 1/1/N:15,20,23,25,27,29,30,28,26,24,1,2,3,21,10,11,4,5,12,17,22,18,13,19,16,6,14,31,7,9,8,33,34,32,35,37,36,38/E:(12,13)(17,18)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;s6;s7;s9;s14;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28s29;s8s22;s7s13s14;s31;s8s19;d7;d8;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;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;s33;s33;s34;s33;/rC:2.7281,-7.3378,0;3.6695,-7.0003,0;1.9615,-6.6957,0;3.846,-6.0107,0;2.138,-5.7061,0;3.0811,-5.3586,0;0,3.0104,0;3.9149,.0795,0;4.3727,-3.0495,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;3.2567,-4.3741,0;-.866,3.5104,0;4.5482,-2.065,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;4.7238,-1.0806,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;4.8994,-.0961,0;0,2.0104,0;5.8839,-.2717,0;3.5748,1.0198,0;.866,3.5104,0;3.2707,-.6853,0;5.1374,-3.6938,0;3.4323,-3.3897,0;2.6403,-7.83,0;4.0514,-7.323,0;1.4915,-6.8664,0;4.3167,-5.842,0;1.7546,-5.3851,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;3.7489,-4.4619,0;2.7645,-4.2863,0;-.616,3.9434,0;-1.116,3.0774,0;5.0405,-2.1528,0;4.056,-1.9772,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;5.2161,-1.1684,0;4.2316,-.9928,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;4.9872,.3961,0;5.9717,.2205,0;5.7961,-.7639,0;3.8969,1.4022,0;6.3761,-.3595,0;

Duplicates CHEMBL101358_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101358_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101358_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101358_s0_p7.sdf

Formula	C₃₁H₅₂N₃O₄
MW	530.77
InChIKey	GKVLRYZVOFSXSK-NJKOGSHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	5.2576
PSA	103.35
MR	159.925
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.50471
PM7_Total_Energy_ev	-6246.27489
PM7_Electronic_Energy_ev	-66976.95392
PM7_Dipole_Debye	11.13925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.264
PM7_LUMO_Energy_ev	-3.145
PM7_COSMO_Area_square_ang	560.89
PM7_COSMO_Volue_cubic_ang	718.78
PM7_Electron_Affinity_ev	3.145
PM7_Ionization_Energy_ev	12.264
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-7.7045
PM7_Electronigativity_ev	7.7045
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	6.509411147055598
OPENEYE_Name	[(1~{S})-4-benzyloxy-4-oxo-1-[[(2~{S})-1-tridecanoyl-2-piperidyl]methylcarbamoyl]butyl]ammonium
SMILES	c1ccc(cc1)COC(=O)CCC(C(=O)NCC2CCCCN2C(=O)CCCCCCCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@H](CCC(=O)OCc1ccccc1)[NH3+]
InChI	1/C31H51N3O4/c1-2-3-4-5-6-7-8-9-10-14-20-29(35)34-23-16-15-19-27(34)24-33-31(37)28(32)21-22-30(36)38-25-26-17-12-11-13-18-26/h11-13,17-18,27-28H,2-10,14-16,19-25,32H2,1H3,(H,33,37)/p+1/fC31H52N3O4/h32-33H/q+1
InChI_3D	1S/C31H51N3O4/c1-2-3-4-5-6-7-8-9-10-14-20-29(35)34-23-16-15-19-27(34)24-33-31(37)28(32)21-22-30(36)38-25-26-17-12-11-13-18-26/h11-13,17-18,27-28H,2-10,14-16,19-25,32H2,1H3,(H,33,37)/p+1/t27-,28-/m0/s1
AuxInfo	1/1/N:15,20,23,25,27,29,30,28,26,24,1,2,3,21,10,11,4,5,12,17,22,18,13,19,16,6,14,31,7,9,8,33,34,32,35,37,36,38/E:(12,13)(17,18)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;s6;s7;s9;s14;s15;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28s29;s8s22;s7s13s14;s31;s8s19;d7;d8;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;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;s33;s33;s34;s33;/rC:2.7281,-7.3378,0;3.6695,-7.0003,0;1.9615,-6.6957,0;3.846,-6.0107,0;2.138,-5.7061,0;3.0811,-5.3586,0;0,3.0104,0;3.9149,.0795,0;4.3727,-3.0495,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;3.2567,-4.3741,0;-.866,3.5104,0;4.5482,-2.065,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;4.7238,-1.0806,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;4.8994,-.0961,0;0,2.0104,0;5.8839,-.2717,0;3.5748,1.0198,0;.866,3.5104,0;3.2707,-.6853,0;5.1374,-3.6938,0;3.4323,-3.3897,0;2.6403,-7.83,0;4.0514,-7.323,0;1.4915,-6.8664,0;4.3167,-5.842,0;1.7546,-5.3851,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;3.7489,-4.4619,0;2.7645,-4.2863,0;-.616,3.9434,0;-1.116,3.0774,0;5.0405,-2.1528,0;4.056,-1.9772,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;5.2161,-1.1684,0;4.2316,-.9928,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;4.9872,.3961,0;5.9717,.2205,0;5.7961,-.7639,0;3.8969,1.4022,0;6.3761,-.3595,0;
Duplicates	CHEMBL101358_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101358_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101358_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101358_s0_p7.sdf