CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189633_p7 (2531724)

Formula C₂₉H₃₆NO₅

MW 478.61

InChIKey IHQAHDXWSQTRKO-QAARNOIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 3.1823

PSA 81.74

MR 134.217

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.26637

PM7_Total_Energy_ev -5704.07006

PM7_Electronic_Energy_ev -56732.97557

PM7_Dipole_Debye 5.16298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.161

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 470.66

PM7_COSMO_Volue_cubic_ang 605.96

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 12.161

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -7.8365

PM7_Electronigativity_ev 7.8365

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 7.10032746560296

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

SMILES c1ccc(cc1)CC(=O)OC2CCC3(CC2C(C4C3O4)[NH2+]Cc5ccccc5)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)[NH2+]Cc1ccccc1)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/p+1/fC29H36NO5/h30H/q+1

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/p+1/t22-,23+,26+,27-,28-,29+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.712,7.2015,0;-7.9611,2.8527,0;-1.4835,6.5652,0;.2268,6.8569,0;-7.1983,3.4993,0;-7.7882,1.8677,0;-1.3145,5.5743,0;.3958,5.866,0;-6.253,3.1575,0;-6.8429,1.5259,0;-.374,5.2197,0;-6.0705,2.1691,0;-.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;-5.1301,1.8291,0;-.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;-8.4313,3.0227,0;-1.9521,6.7395,0;.6112,7.1767,0;-7.2869,3.9914,0;-8.171,1.546,0;-1.7002,5.2562,0;.8652,5.6938,0;-5.8716,3.4809,0;-6.7565,1.0334,0;.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;-4.9601,2.2993,0;-5.3001,1.3589,0;-1.1519,-4.114,0;-.1519,-4.1155,0;-1.1535,-5.114,0;-4.3596,1.0189,0;-4.0196,1.9593,0;

Duplicates CHEMBL5189633_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p7.sdf

Formula	C₂₉H₃₆NO₅
MW	478.61
InChIKey	IHQAHDXWSQTRKO-QAARNOIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	3.1823
PSA	81.74
MR	134.217
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.26637
PM7_Total_Energy_ev	-5704.07006
PM7_Electronic_Energy_ev	-56732.97557
PM7_Dipole_Debye	5.16298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.161
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	470.66
PM7_COSMO_Volue_cubic_ang	605.96
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	12.161
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-7.8365
PM7_Electronigativity_ev	7.8365
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	7.10032746560296
OPENEYE_Name	benzyl-[(1~{R},2~{S},4~{S},5~{R},6~{R},7~{R})-1-(3-methylbutanoyloxy)-7-(2-phenylacetyl)oxy-3-oxatricyclo[4.3.1.0^{2,4}]decan-5-yl]ammonium
SMILES	c1ccc(cc1)CC(=O)OC2CCC3(CC2C(C4C3O4)[NH2+]Cc5ccccc5)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)[NH2+]Cc1ccccc1)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/p+1/fC29H36NO5/h30H/q+1
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/p+1/t22-,23+,26+,27-,28-,29+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-.712,7.2015,0;-7.9611,2.8527,0;-1.4835,6.5652,0;.2268,6.8569,0;-7.1983,3.4993,0;-7.7882,1.8677,0;-1.3145,5.5743,0;.3958,5.866,0;-6.253,3.1575,0;-6.8429,1.5259,0;-.374,5.2197,0;-6.0705,2.1691,0;-.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;-5.1301,1.8291,0;-.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;-8.4313,3.0227,0;-1.9521,6.7395,0;.6112,7.1767,0;-7.2869,3.9914,0;-8.171,1.546,0;-1.7002,5.2562,0;.8652,5.6938,0;-5.8716,3.4809,0;-6.7565,1.0334,0;.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;-4.9601,2.2993,0;-5.3001,1.3589,0;-1.1519,-4.114,0;-.1519,-4.1155,0;-1.1535,-5.114,0;-4.3596,1.0189,0;-4.0196,1.9593,0;
Duplicates	CHEMBL5189633_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189633_p7.sdf