CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198890_p0 (2541838)

Formula C₃₀H₄₉NO₅

MW 503.72

InChIKey VVMGWAQHPDRVFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 5.3646

PSA 91.01

MR 140.482

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.99046

PM7_Total_Energy_ev -6011.29473

PM7_Electronic_Energy_ev -63664.68358

PM7_Dipole_Debye 1.63592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 0.742

PM7_COSMO_Area_square_ang 502.97

PM7_COSMO_Volue_cubic_ang 646.97

PM7_Electron_Affinity_ev -0.742

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.499

PM7_Global_Hardness_ev 5.2495

PM7_Global_Softness_ev 0.1904943327935994

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.312375

PM7_Electrophilicity_ev 1.9351896609200876

OPENEYE_Name [(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] (2~{S})-2-amino-3-hydroxy-propanoate

SMILES C(=O)(C(CO)N)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)N

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

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/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26+,28+,29+,30-/m1/s1

AuxInfo 1/0/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/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.6533,-7.3568,0;-10.5912,-7.01,0;-11.5291,-6.6631,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-8.7153,-7.7036,0;-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;-9.8267,-7.8257,0;-9.4799,-6.8878,0;-10.7646,-7.4789,0;-11.6134,-6.1703,0;-11.9138,-6.9826,0;-8.631,-8.1964,0;

Duplicates CHEMBL5198890_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p0.sdf

Formula	C₃₀H₄₉NO₅
MW	503.72
InChIKey	VVMGWAQHPDRVFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	5.3646
PSA	91.01
MR	140.482
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.99046
PM7_Total_Energy_ev	-6011.29473
PM7_Electronic_Energy_ev	-63664.68358
PM7_Dipole_Debye	1.63592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	0.742
PM7_COSMO_Area_square_ang	502.97
PM7_COSMO_Volue_cubic_ang	646.97
PM7_Electron_Affinity_ev	-0.742
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.499
PM7_Global_Hardness_ev	5.2495
PM7_Global_Softness_ev	0.1904943327935994
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.312375
PM7_Electrophilicity_ev	1.9351896609200876
OPENEYE_Name	[(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] (2~{S})-2-amino-3-hydroxy-propanoate
SMILES	C(=O)(C(CO)N)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)N
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
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/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26+,28+,29+,30-/m1/s1
AuxInfo	1/0/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/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.6533,-7.3568,0;-10.5912,-7.01,0;-11.5291,-6.6631,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-8.7153,-7.7036,0;-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;-9.8267,-7.8257,0;-9.4799,-6.8878,0;-10.7646,-7.4789,0;-11.6134,-6.1703,0;-11.9138,-6.9826,0;-8.631,-8.1964,0;
Duplicates	CHEMBL5198890_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198890_p0.sdf