CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189633_p0 (2531723)

Formula C₂₉H₃₅NO₅

MW 477.6

InChIKey IHQAHDXWSQTRKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.5994

PSA 77.16

MR 132.96

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.70611

PM7_Total_Energy_ev -5696.53044

PM7_Electronic_Energy_ev -55819.99912

PM7_Dipole_Debye 0.96274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 475.04

PM7_COSMO_Volue_cubic_ang 603.65

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.2567189905902483

OPENEYE_Name [(1~{R},2~{S},4~{S},5~{R},6~{R},7~{R})-5-(benzylamino)-7-(2-phenylacetyl)oxy-3-oxatricyclo[4.3.1.0^{2,4}]decan-1-yl] 3-methylbutanoate

SMILES c1ccc(cc1)CC(=O)OC2CCC3(CC2C(C4C3O4)NCc5ccccc5)OC(=O)CC(C)C

Canonical_SMILES CC(CC(=O)O[C@]12CC[C@H]([C@H](C1)[C@H]([C@H]1[C@@H]2O1)NCc1ccccc1)OC(=O)Cc1ccccc1)C

InChI 1/C29H35NO5/c1-19(2)15-25(32)35-29-14-13-23(33-24(31)16-20-9-5-3-6-10-20)22(17-29)26(27-28(29)34-27)30-18-21-11-7-4-8-12-21/h3-12,19,22-23,26-28,30H,13-18H2,1-2H3

InChI_3D 1S/C29H35NO5/c1-19(2)15-25(32)35-29-14-13-23(33-24(31)16-20-9-5-3-6-10-20)22(17-29)26(27-28(29)34-27)30-18-21-11-7-4-8-12-21/h3-12,19,22-23,26-28,30H,13-18H2,1-2H3/t22-,23+,26+,27-,28-,29+/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,8,9,10,15,16,28,26,17,27,29,11,12,18,22,13,14,19,20,21,23,30,31,32,34,33,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;;s17;s18;s19;s20;s15s18;s16s17s21;;;s11s13;s12;s14;s24s25s28;s19s27;d13;d14;s20s21;s13s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-.712,7.2015,0;-4.8945,5.4371,0;-1.4835,6.5652,0;.2268,6.8569,0;-5.6611,4.7948,0;-3.9531,5.0998,0;-1.3145,5.5743,0;.3958,5.866,0;-5.4844,3.8053,0;-3.7764,4.1102,0;-.374,5.2197,0;-4.5412,3.458,0;-.0377,3.2482,0;-.6504,-3.1147,0;;-.5131,-.8789,0;-1.0182,.0077,0;-1.5233,.8941,0;-2.5439,.8941,0;-3.049,.0127,0;-2.5334,-.8761,0;-.5131,.8846,0;-1.513,-.8634,0;.3465,-5.1162,0;-.655,-6.1147,0;-.2058,4.2339,0;-4.3654,2.4735,0;-.6519,-4.1147,0;-.6535,-5.1147,0;-4.1896,1.4891,0;.9001,2.9009,0;.2164,-2.616,0;-3.5608,-.8783,0;-.8073,2.6097,0;-1.5157,-2.6134,0;-.796,7.6944,0;-4.9824,5.9293,0;-1.9521,6.7395,0;.6112,7.1767,0;-6.131,4.9655,0;-3.5712,5.4226,0;-1.7002,5.2562,0;.8652,5.6938,0;-5.8677,3.4842,0;-3.3057,3.9416,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-.6347,.3285,0;-.6343,-.3126,0;-1.5209,1.3941,0;-2.4576,1.3866,0;-3.4827,.2615,0;-2.5298,-1.3761,0;-.0429,1.0548,0;.3458,-5.6162,0;.3473,-4.6162,0;.8465,-5.117,0;-.155,-6.1155,0;-1.155,-6.114,0;-.6558,-6.6147,0;-.6987,4.1499,0;.287,4.318,0;-4.8576,2.3857,0;-3.8732,2.5614,0;-1.1519,-4.114,0;-.1519,-4.1155,0;-1.1535,-5.114,0;-4.572,1.1669,0;

Duplicates CHEMBL5189633_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p0.sdf

Formula	C₂₉H₃₅NO₅
MW	477.6
InChIKey	IHQAHDXWSQTRKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.5994
PSA	77.16
MR	132.96
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.70611
PM7_Total_Energy_ev	-5696.53044
PM7_Electronic_Energy_ev	-55819.99912
PM7_Dipole_Debye	0.96274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	475.04
PM7_COSMO_Volue_cubic_ang	603.65
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.2567189905902483
OPENEYE_Name	[(1~{R},2~{S},4~{S},5~{R},6~{R},7~{R})-5-(benzylamino)-7-(2-phenylacetyl)oxy-3-oxatricyclo[4.3.1.0^{2,4}]decan-1-yl] 3-methylbutanoate
SMILES	c1ccc(cc1)CC(=O)OC2CCC3(CC2C(C4C3O4)NCc5ccccc5)OC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)O[C@]12CC[C@H]([C@H](C1)[C@H]([C@H]1[C@@H]2O1)NCc1ccccc1)OC(=O)Cc1ccccc1)C
InChI	1/C29H35NO5/c1-19(2)15-25(32)35-29-14-13-23(33-24(31)16-20-9-5-3-6-10-20)22(17-29)26(27-28(29)34-27)30-18-21-11-7-4-8-12-21/h3-12,19,22-23,26-28,30H,13-18H2,1-2H3
InChI_3D	1S/C29H35NO5/c1-19(2)15-25(32)35-29-14-13-23(33-24(31)16-20-9-5-3-6-10-20)22(17-29)26(27-28(29)34-27)30-18-21-11-7-4-8-12-21/h3-12,19,22-23,26-28,30H,13-18H2,1-2H3/t22-,23+,26+,27-,28-,29+/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,8,9,10,15,16,28,26,17,27,29,11,12,18,22,13,14,19,20,21,23,30,31,32,34,33,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;;s17;s18;s19;s20;s15s18;s16s17s21;;;s11s13;s12;s14;s24s25s28;s19s27;d13;d14;s20s21;s13s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:-.712,7.2015,0;-4.8945,5.4371,0;-1.4835,6.5652,0;.2268,6.8569,0;-5.6611,4.7948,0;-3.9531,5.0998,0;-1.3145,5.5743,0;.3958,5.866,0;-5.4844,3.8053,0;-3.7764,4.1102,0;-.374,5.2197,0;-4.5412,3.458,0;-.0377,3.2482,0;-.6504,-3.1147,0;;-.5131,-.8789,0;-1.0182,.0077,0;-1.5233,.8941,0;-2.5439,.8941,0;-3.049,.0127,0;-2.5334,-.8761,0;-.5131,.8846,0;-1.513,-.8634,0;.3465,-5.1162,0;-.655,-6.1147,0;-.2058,4.2339,0;-4.3654,2.4735,0;-.6519,-4.1147,0;-.6535,-5.1147,0;-4.1896,1.4891,0;.9001,2.9009,0;.2164,-2.616,0;-3.5608,-.8783,0;-.8073,2.6097,0;-1.5157,-2.6134,0;-.796,7.6944,0;-4.9824,5.9293,0;-1.9521,6.7395,0;.6112,7.1767,0;-6.131,4.9655,0;-3.5712,5.4226,0;-1.7002,5.2562,0;.8652,5.6938,0;-5.8677,3.4842,0;-3.3057,3.9416,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-.6347,.3285,0;-.6343,-.3126,0;-1.5209,1.3941,0;-2.4576,1.3866,0;-3.4827,.2615,0;-2.5298,-1.3761,0;-.0429,1.0548,0;.3458,-5.6162,0;.3473,-4.6162,0;.8465,-5.117,0;-.155,-6.1155,0;-1.155,-6.114,0;-.6558,-6.6147,0;-.6987,4.1499,0;.287,4.318,0;-4.8576,2.3857,0;-3.8732,2.5614,0;-1.1519,-4.114,0;-.1519,-4.1155,0;-1.1535,-5.114,0;-4.572,1.1669,0;
Duplicates	CHEMBL5189633_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p0.sdf