CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198475 (2541397)

Formula C₂₉H₃₂N₂O₆

MW 504.58

InChIKey NZSPIFIFVNDATL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.73

logP 4.984

PSA 110.63

MR 142.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.08339

PM7_Total_Energy_ev -6138.29634

PM7_Electronic_Energy_ev -64616.75367

PM7_Dipole_Debye 3.63656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 433.64

PM7_COSMO_Volue_cubic_ang 639.12

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.768493701799486

OPENEYE_Name methyl (2~{S})-2-[[(2~{R})-2-(4-butyl-7-methyl-2-oxo-chromen-5-yl)oxypropanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(C)Oc3cc(cc4c3c(cc(=O)o4)CCCC)C

Canonical_SMILES CCCCc1cc(=O)oc2c1c(cc(c2)C)O[C@@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)C

InChI 1/C29H32N2O6/c1-5-6-9-19-15-26(32)37-25-13-17(2)12-24(27(19)25)36-18(3)28(33)31-23(29(34)35-4)14-20-16-30-22-11-8-7-10-21(20)22/h7-8,10-13,15-16,18,23,30H,5-6,9,14H2,1-4H3,(H,31,33)/f/h31H

InChI_3D 1S/C29H32N2O6/c1-5-6-9-19-15-26(32)37-25-13-17(2)12-24(27(19)25)36-18(3)28(33)31-23(29(34)35-4)14-20-16-30-22-11-8-7-10-21(20)22/h7-8,10-13,15-16,18,23,30H,5-6,9,14H2,1-4H3,(H,31,33)/t18-,23+/m1/s1

AuxInfo 1/1/N:21,20,22,23,26,27,1,2,25,3,4,6,5,24,15,7,10,28,16,11,8,12,29,14,13,17,9,18,19,30,31,32,33,34,37,36,35/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;;d5s6;d7s8;d4s8;s5d9;d6s9;;s9d15;s15;;;s10;;;;s11;s16;s21;s25s26;s18s22;s19s24;s7s12;s18s29;d17;d18;d19;s13s17;s14s28;s19s23;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.1581,-7.778,0;3.5151,-6.0698,0;3.2858,.5023,0;1.736,-.0012,0;1.8639,-6.6059,0;3.8263,-7.0262,0;2.6938,-.3125,0;1.736,1.0058,0;2.1742,-7.5638,0;2.5356,-5.8651,0;.2085,-7.1422,0;.8845,-6.3968,0;.5189,-8.1001,0;2.1527,-3.5018,0;3.6207,-3.1657,0;4.8052,-7.2307,0;-.3429,-2.5897,0;3.6389,-4.8401,0;5.268,-2.6306,0;3.0028,-1.2636,0;.5777,-5.445,0;-.036,-3.5415,0;.2708,-4.4932,0;2.8958,-4.1709,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;-.1516,-8.842,0;1.2016,-3.8107,0;2.9515,-3.9088,0;1.5053,-8.3128,0;2.2267,-4.914,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.313,-8.2534,0;3.8489,-5.6976,0;3.7858,.5023,0;-.2804,-7.0371,0;4.9074,-6.7413,0;4.7029,-7.7201,0;5.2946,-7.333,0;.133,-2.4363,0;-.8188,-2.7432,0;-.4963,-2.1139,0;3.3043,-5.2116,0;3.9735,-4.4685,0;4.0105,-5.1747,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.0535,-5.2916,0;.1018,-5.5984,0;.4398,-3.3881,0;-.5119,-3.6949,0;-.2051,-4.6467,0;.7467,-4.3398,0;3.2304,-3.7994,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;

Duplicates CHEMBL5198475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198475.sdf

Formula	C₂₉H₃₂N₂O₆
MW	504.58
InChIKey	NZSPIFIFVNDATL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.73
logP	4.984
PSA	110.63
MR	142.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.08339
PM7_Total_Energy_ev	-6138.29634
PM7_Electronic_Energy_ev	-64616.75367
PM7_Dipole_Debye	3.63656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	433.64
PM7_COSMO_Volue_cubic_ang	639.12
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.768493701799486
OPENEYE_Name	methyl (2~{S})-2-[[(2~{R})-2-(4-butyl-7-methyl-2-oxo-chromen-5-yl)oxypropanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(C)Oc3cc(cc4c3c(cc(=O)o4)CCCC)C
Canonical_SMILES	CCCCc1cc(=O)oc2c1c(cc(c2)C)O[C@@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)C
InChI	1/C29H32N2O6/c1-5-6-9-19-15-26(32)37-25-13-17(2)12-24(27(19)25)36-18(3)28(33)31-23(29(34)35-4)14-20-16-30-22-11-8-7-10-21(20)22/h7-8,10-13,15-16,18,23,30H,5-6,9,14H2,1-4H3,(H,31,33)/f/h31H
InChI_3D	1S/C29H32N2O6/c1-5-6-9-19-15-26(32)37-25-13-17(2)12-24(27(19)25)36-18(3)28(33)31-23(29(34)35-4)14-20-16-30-22-11-8-7-10-21(20)22/h7-8,10-13,15-16,18,23,30H,5-6,9,14H2,1-4H3,(H,31,33)/t18-,23+/m1/s1
AuxInfo	1/1/N:21,20,22,23,26,27,1,2,25,3,4,6,5,24,15,7,10,28,16,11,8,12,29,14,13,17,9,18,19,30,31,32,33,34,37,36,35/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;;d5s6;d7s8;d4s8;s5d9;d6s9;;s9d15;s15;;;s10;;;;s11;s16;s21;s25s26;s18s22;s19s24;s7s12;s18s29;d17;d18;d19;s13s17;s14s28;s19s23;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.1581,-7.778,0;3.5151,-6.0698,0;3.2858,.5023,0;1.736,-.0012,0;1.8639,-6.6059,0;3.8263,-7.0262,0;2.6938,-.3125,0;1.736,1.0058,0;2.1742,-7.5638,0;2.5356,-5.8651,0;.2085,-7.1422,0;.8845,-6.3968,0;.5189,-8.1001,0;2.1527,-3.5018,0;3.6207,-3.1657,0;4.8052,-7.2307,0;-.3429,-2.5897,0;3.6389,-4.8401,0;5.268,-2.6306,0;3.0028,-1.2636,0;.5777,-5.445,0;-.036,-3.5415,0;.2708,-4.4932,0;2.8958,-4.1709,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;-.1516,-8.842,0;1.2016,-3.8107,0;2.9515,-3.9088,0;1.5053,-8.3128,0;2.2267,-4.914,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.313,-8.2534,0;3.8489,-5.6976,0;3.7858,.5023,0;-.2804,-7.0371,0;4.9074,-6.7413,0;4.7029,-7.7201,0;5.2946,-7.333,0;.133,-2.4363,0;-.8188,-2.7432,0;-.4963,-2.1139,0;3.3043,-5.2116,0;3.9735,-4.4685,0;4.0105,-5.1747,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.0535,-5.2916,0;.1018,-5.5984,0;.4398,-3.3881,0;-.5119,-3.6949,0;-.2051,-4.6467,0;.7467,-4.3398,0;3.2304,-3.7994,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;
Duplicates	CHEMBL5198475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198475.sdf