CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198890_p7 (2541839)

Formula C₃₀H₅₀NO₅

MW 504.73

InChIKey VVMGWAQHPDRVFB-IGQOEIGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 3.9475

PSA 92.63

MR 141.74

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.54846

PM7_Total_Energy_ev -6018.29444

PM7_Electronic_Energy_ev -63815.41712

PM7_Dipole_Debye 39.45925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.863

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 505.73

PM7_COSMO_Volue_cubic_ang 643.41

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 10.863

PM7_Energy_Gap_ev 6.772

PM7_Global_Hardness_ev 3.386

PM7_Global_Softness_ev 0.29533372711163614

PM7_Chemical_Potential_ev -7.477

PM7_Electronigativity_ev 7.477

PM7_Back_Donation_Energy_ev -0.8465

PM7_Electrophilicity_ev 8.25539412285883

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-oxo-2-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-ethyl]ammonium

SMILES C(=O)(C(CO)[NH3+])OC1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C6(O5)CCC(CO6)C)C)C)C

Canonical_SMILES OC[C@@H](C(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C)[NH3+]

InChI 1/C30H49NO5/c1-17-7-12-30(34-16-17)18(2)26-25(36-30)14-23-21-6-5-19-13-20(35-27(33)24(31)15-32)8-10-28(19,3)22(21)9-11-29(23,26)4/h17-26,32H,5-16,31H2,1-4H3/p+1/fC30H50NO5/h31H/q+1

InChI_3D 1S/C30H49NO5/c1-17-7-12-30(34-16-17)18(2)26-25(36-30)14-23-21-6-5-19-13-20(35-27(33)24(31)15-32)8-10-28(19,3)22(21)9-11-29(23,26)4/h17-26,32H,5-16,31H2,1-4H3/p+1/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26+,28+,29+,30-/m1/s1

AuxInfo 1/1/N:25,26,27,28,2,3,5,6,4,8,7,9,11,10,29,12,18,19,13,21,14,15,16,30,20,17,1,22,23,24,31,35,32,33,36,34/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s6;s5;;;;s2s11;s3;s4s14;s10s14;;s5s12;s17;s10s17;s6s11;s8s13s15;s7s16s17;s9s19;s18;s19;s22;s23;;s1s29;s30;d1;s12s24;s20s24;s29;s1s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s31;s35;s31;/rC:-10.2444,-6.072,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-11.5291,-6.6631,0;-10.5912,-7.01,0;-9.6533,-7.3568,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-12.4671,-6.3163,0;-9.2587,-5.9034,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-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;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-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;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-11.3557,-6.1942,0;-11.7025,-7.1321,0;-10.7646,-7.4789,0;-9.8267,-7.8257,0;-9.4799,-6.8878,0;-12.5514,-5.8235,0;-9.1843,-7.5302,0;

Duplicates CHEMBL5198890_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p7.sdf

Formula	C₃₀H₅₀NO₅
MW	504.73
InChIKey	VVMGWAQHPDRVFB-IGQOEIGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	3.9475
PSA	92.63
MR	141.74
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.54846
PM7_Total_Energy_ev	-6018.29444
PM7_Electronic_Energy_ev	-63815.41712
PM7_Dipole_Debye	39.45925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.863
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	505.73
PM7_COSMO_Volue_cubic_ang	643.41
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	10.863
PM7_Energy_Gap_ev	6.772
PM7_Global_Hardness_ev	3.386
PM7_Global_Softness_ev	0.29533372711163614
PM7_Chemical_Potential_ev	-7.477
PM7_Electronigativity_ev	7.477
PM7_Back_Donation_Energy_ev	-0.8465
PM7_Electrophilicity_ev	8.25539412285883
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-oxo-2-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-ethyl]ammonium
SMILES	C(=O)(C(CO)[NH3+])OC1CCC2(C(C1)CCC3C2CCC4(C3CC5C4C(C6(O5)CCC(CO6)C)C)C)C
Canonical_SMILES	OC[C@@H](C(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C)[NH3+]
InChI	1/C30H49NO5/c1-17-7-12-30(34-16-17)18(2)26-25(36-30)14-23-21-6-5-19-13-20(35-27(33)24(31)15-32)8-10-28(19,3)22(21)9-11-29(23,26)4/h17-26,32H,5-16,31H2,1-4H3/p+1/fC30H50NO5/h31H/q+1
InChI_3D	1S/C30H49NO5/c1-17-7-12-30(34-16-17)18(2)26-25(36-30)14-23-21-6-5-19-13-20(35-27(33)24(31)15-32)8-10-28(19,3)22(21)9-11-29(23,26)4/h17-26,32H,5-16,31H2,1-4H3/p+1/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26+,28+,29+,30-/m1/s1
AuxInfo	1/1/N:25,26,27,28,2,3,5,6,4,8,7,9,11,10,29,12,18,19,13,21,14,15,16,30,20,17,1,22,23,24,31,35,32,33,36,34/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s6;s5;;;;s2s11;s3;s4s14;s10s14;;s5s12;s17;s10s17;s6s11;s8s13s15;s7s16s17;s9s19;s18;s19;s22;s23;;s1s29;s30;d1;s12s24;s20s24;s29;s1s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s31;s35;s31;/rC:-10.2444,-6.072,0;-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-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;-11.5291,-6.6631,0;-10.5912,-7.01,0;-9.6533,-7.3568,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-12.4671,-6.3163,0;-9.2587,-5.9034,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-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;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-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;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-11.3557,-6.1942,0;-11.7025,-7.1321,0;-10.7646,-7.4789,0;-9.8267,-7.8257,0;-9.4799,-6.8878,0;-12.5514,-5.8235,0;-9.1843,-7.5302,0;
Duplicates	CHEMBL5198890_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p7.sdf