CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191972 (2534327)

Formula C₃₁H₄₇NO₆

MW 529.72

InChIKey SMCNRIDLBRWZQA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 5.9413

PSA 94.09

MR 144.677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.91748

PM7_Total_Energy_ev -6401.16112

PM7_Electronic_Energy_ev -65330.06969

PM7_Dipole_Debye 2.39745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev 0.429

PM7_COSMO_Area_square_ang 529.76

PM7_COSMO_Volue_cubic_ang 662.18

PM7_Electron_Affinity_ev -0.429

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 9.83

PM7_Global_Hardness_ev 4.915

PM7_Global_Softness_ev 0.2034587995930824

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.22875

PM7_Electrophilicity_ev 2.0472223804679555

OPENEYE_Name [(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl] 4-(hydroxyamino)-4-oxo-butanoate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC(=O)CCC(=O)NO

Canonical_SMILES ONC(=O)CCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C

InChI 1/C31H47NO6/c1-18-9-14-31(36-17-18)19(2)28-25(38-31)16-24-22-6-5-20-15-21(37-27(34)8-7-26(33)32-35)10-12-29(20,3)23(22)11-13-30(24,28)4/h5,18-19,21-25,28,35H,6-17H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C31H47NO6/c1-18-9-14-31(36-17-18)19(2)28-25(38-31)16-24-22-6-5-20-15-21(37-27(34)8-7-26(33)32-35)10-12-29(20,3)23(22)11-13-30(24,28)4/h5,18-19,21-25,28,35H,6-17H2,1-4H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,25+,28+,29+,30+,31-/m1/s1

AuxInfo 1/1/N:26,27,28,29,1,5,30,31,8,9,7,10,11,12,6,13,14,19,20,2,22,15,16,17,21,3,4,18,23,24,25,32,33,34,37,35,38,36/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;;s9;s7;s8;;;s5;s7s15;s13s15;;s8s14;s18;s13s18;s6s9;s2s10s16;s11s17s18;s12s20;s19;s20;s23;s24;s3;s4s30;s3;d3;d4;s14s25;s21s25;s32;s4s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-11.2848,-8.8858,0;-10.2444,-6.072,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-10.938,-7.9479,0;-10.5912,-7.01,0;-12.2705,-9.0545,0;-10.6459,-9.6551,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-12.6173,-9.9924,0;-9.2587,-5.9034,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-10.469,-8.1213,0;-11.407,-7.7745,0;-11.0602,-6.8366,0;-10.1222,-7.1834,0;-12.5899,-8.6698,0;-13.1101,-10.0767,0;

Duplicates CHEMBL5191972

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191972.sdf

Formula	C₃₁H₄₇NO₆
MW	529.72
InChIKey	SMCNRIDLBRWZQA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	5.9413
PSA	94.09
MR	144.677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.91748
PM7_Total_Energy_ev	-6401.16112
PM7_Electronic_Energy_ev	-65330.06969
PM7_Dipole_Debye	2.39745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	0.429
PM7_COSMO_Area_square_ang	529.76
PM7_COSMO_Volue_cubic_ang	662.18
PM7_Electron_Affinity_ev	-0.429
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	9.83
PM7_Global_Hardness_ev	4.915
PM7_Global_Softness_ev	0.2034587995930824
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.22875
PM7_Electrophilicity_ev	2.0472223804679555
OPENEYE_Name	[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl] 4-(hydroxyamino)-4-oxo-butanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC(=O)CCC(=O)NO
Canonical_SMILES	ONC(=O)CCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C
InChI	1/C31H47NO6/c1-18-9-14-31(36-17-18)19(2)28-25(38-31)16-24-22-6-5-20-15-21(37-27(34)8-7-26(33)32-35)10-12-29(20,3)23(22)11-13-30(24,28)4/h5,18-19,21-25,28,35H,6-17H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C31H47NO6/c1-18-9-14-31(36-17-18)19(2)28-25(38-31)16-24-22-6-5-20-15-21(37-27(34)8-7-26(33)32-35)10-12-29(20,3)23(22)11-13-30(24,28)4/h5,18-19,21-25,28,35H,6-17H2,1-4H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,25+,28+,29+,30+,31-/m1/s1
AuxInfo	1/1/N:26,27,28,29,1,5,30,31,8,9,7,10,11,12,6,13,14,19,20,2,22,15,16,17,21,3,4,18,23,24,25,32,33,34,37,35,38,36/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;;s9;s7;s8;;;s5;s7s15;s13s15;;s8s14;s18;s13s18;s6s9;s2s10s16;s11s17s18;s12s20;s19;s20;s23;s24;s3;s4s30;s3;d3;d4;s14s25;s21s25;s32;s4s22;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-11.2848,-8.8858,0;-10.2444,-6.072,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-10.938,-7.9479,0;-10.5912,-7.01,0;-12.2705,-9.0545,0;-10.6459,-9.6551,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-12.6173,-9.9924,0;-9.2587,-5.9034,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-10.469,-8.1213,0;-11.407,-7.7745,0;-11.0602,-6.8366,0;-10.1222,-7.1834,0;-12.5899,-8.6698,0;-13.1101,-10.0767,0;
Duplicates	CHEMBL5191972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191972.sdf