CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187200 (2529095)

Formula C₃₃H₃₇N₃O₇

MW 587.67

InChIKey GPJNMDMUKZASAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.47

logP 4.3502

PSA 114.31

MR 170.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.55127

PM7_Total_Energy_ev -7177.46489

PM7_Electronic_Energy_ev -77126.76233

PM7_Dipole_Debye 9.14331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 550.91

PM7_COSMO_Volue_cubic_ang 705.88

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.5168731647634583

OPENEYE_Name methyl (3~{S})-2-[(2~{R})-2-(4-butyl-7-morpholino-2-oxo-chromen-5-yl)oxypropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)CN(C(C3)C(=O)OC)C(=O)C(C)Oc4cc(cc5c4c(cc(=O)o5)CCCC)N6CCOCC6

Canonical_SMILES CCCCc1cc(=O)oc2c1c(cc(c2)N1CCOCC1)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C

InChI 1/C33H37N3O7/c1-4-5-8-21-15-30(37)43-29-17-22(35-11-13-41-14-12-35)16-28(31(21)29)42-20(2)32(38)36-19-26-24(18-27(36)33(39)40-3)23-9-6-7-10-25(23)34-26/h6-7,9-10,15-17,20,27,34H,4-5,8,11-14,18-19H2,1-3H3

InChI_3D 1S/C33H37N3O7/c1-4-5-8-21-15-30(37)43-29-17-22(35-11-13-41-14-12-35)16-28(31(21)29)42-20(2)32(38)36-19-26-24(18-27(36)33(39)40-3)23-9-6-7-10-25(23)34-26/h6-7,9-10,15-17,20,27,34H,4-5,8,11-14,18-19H2,1-3H3/t20-,27+/m1/s1

AuxInfo 1/0/N:27,28,29,31,32,1,2,30,3,4,22,23,24,25,15,6,5,20,21,33,16,11,7,9,10,14,26,13,12,17,8,19,18,34,35,36,37,39,38,43,41,42,40/E:(11,12)(13,14)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d4s7;d5s6;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;;;s22;s23;s18s20;;;;s16;s27;s30s31;s19s28;s10s14;s11s22s23;s19s21s26;d17;d18;d19;s12s17;s24s25;s13s33;s18s29;s1;s2;s3;s4;s5;s6;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;11.3226,.0983,0;9.6151,-.2612,0;1.6513,.5386,0;10.1487,1.3908,0;2.6563,.5419,0;1.3429,1.4971,0;10.5719,-.571,0;11.1071,1.0819,0;9.4089,.7179,0;2.9705,1.497,0;10.6824,3.047,0;9.9381,2.3699,0;11.6409,2.738,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;10.0314,-2.2151,0;11.7292,-1.8577,0;10.2385,-3.1987,0;11.9363,-2.8413,0;4.3095,.0013,0;5.415,3.8206,0;7.6718,-.1562,0;5.0588,-1.853,0;8.2717,2.9044,0;6.3672,3.5152,0;7.3195,3.2098,0;7.0016,.5859,0;2.1552,2.0893,0;10.7779,-1.5495,0;4.6201,.9615,0;12.3818,3.4096,0;5.9154,.6502,0;6.6388,2.2795,0;11.855,1.7519,0;11.192,-3.5168,0;7.7437,1.2562,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;11.7983,-.0559,0;9.2434,-.5956,0;10.5767,3.5357,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;9.7681,-1.79,0;9.5673,-2.401,0;12.2289,-1.8407,0;11.7988,-1.3626,0;9.7387,-3.2142,0;10.166,-3.6934,0;12.2021,-3.2648,0;12.3999,-2.654,0;4.3263,-.4984,0;5.5677,4.2967,0;5.2623,3.3445,0;4.9389,3.9733,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;8.4244,3.3805,0;8.119,2.4282,0;6.2145,3.0391,0;6.52,3.9913,0;7.4722,3.6859,0;7.1668,2.7337,0;6.6305,.2507,0;2.1548,2.5893,0;

Duplicates CHEMBL5187200

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187200.sdf

Formula	C₃₃H₃₇N₃O₇
MW	587.67
InChIKey	GPJNMDMUKZASAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.47
logP	4.3502
PSA	114.31
MR	170.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.55127
PM7_Total_Energy_ev	-7177.46489
PM7_Electronic_Energy_ev	-77126.76233
PM7_Dipole_Debye	9.14331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	550.91
PM7_COSMO_Volue_cubic_ang	705.88
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.5168731647634583
OPENEYE_Name	methyl (3~{S})-2-[(2~{R})-2-(4-butyl-7-morpholino-2-oxo-chromen-5-yl)oxypropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)CN(C(C3)C(=O)OC)C(=O)C(C)Oc4cc(cc5c4c(cc(=O)o5)CCCC)N6CCOCC6
Canonical_SMILES	CCCCc1cc(=O)oc2c1c(cc(c2)N1CCOCC1)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C
InChI	1/C33H37N3O7/c1-4-5-8-21-15-30(37)43-29-17-22(35-11-13-41-14-12-35)16-28(31(21)29)42-20(2)32(38)36-19-26-24(18-27(36)33(39)40-3)23-9-6-7-10-25(23)34-26/h6-7,9-10,15-17,20,27,34H,4-5,8,11-14,18-19H2,1-3H3
InChI_3D	1S/C33H37N3O7/c1-4-5-8-21-15-30(37)43-29-17-22(35-11-13-41-14-12-35)16-28(31(21)29)42-20(2)32(38)36-19-26-24(18-27(36)33(39)40-3)23-9-6-7-10-25(23)34-26/h6-7,9-10,15-17,20,27,34H,4-5,8,11-14,18-19H2,1-3H3/t20-,27+/m1/s1
AuxInfo	1/0/N:27,28,29,31,32,1,2,30,3,4,22,23,24,25,15,6,5,20,21,33,16,11,7,9,10,14,26,13,12,17,8,19,18,34,35,36,37,39,38,43,41,42,40/E:(11,12)(13,14)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d4s7;d5s6;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;;;s22;s23;s18s20;;;;s16;s27;s30s31;s19s28;s10s14;s11s22s23;s19s21s26;d17;d18;d19;s12s17;s24s25;s13s33;s18s29;s1;s2;s3;s4;s5;s6;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;11.3226,.0983,0;9.6151,-.2612,0;1.6513,.5386,0;10.1487,1.3908,0;2.6563,.5419,0;1.3429,1.4971,0;10.5719,-.571,0;11.1071,1.0819,0;9.4089,.7179,0;2.9705,1.497,0;10.6824,3.047,0;9.9381,2.3699,0;11.6409,2.738,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;10.0314,-2.2151,0;11.7292,-1.8577,0;10.2385,-3.1987,0;11.9363,-2.8413,0;4.3095,.0013,0;5.415,3.8206,0;7.6718,-.1562,0;5.0588,-1.853,0;8.2717,2.9044,0;6.3672,3.5152,0;7.3195,3.2098,0;7.0016,.5859,0;2.1552,2.0893,0;10.7779,-1.5495,0;4.6201,.9615,0;12.3818,3.4096,0;5.9154,.6502,0;6.6388,2.2795,0;11.855,1.7519,0;11.192,-3.5168,0;7.7437,1.2562,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;11.7983,-.0559,0;9.2434,-.5956,0;10.5767,3.5357,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;9.7681,-1.79,0;9.5673,-2.401,0;12.2289,-1.8407,0;11.7988,-1.3626,0;9.7387,-3.2142,0;10.166,-3.6934,0;12.2021,-3.2648,0;12.3999,-2.654,0;4.3263,-.4984,0;5.5677,4.2967,0;5.2623,3.3445,0;4.9389,3.9733,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;8.4244,3.3805,0;8.119,2.4282,0;6.2145,3.0391,0;6.52,3.9913,0;7.4722,3.6859,0;7.1668,2.7337,0;6.6305,.2507,0;2.1548,2.5893,0;
Duplicates	CHEMBL5187200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187200.sdf