CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31738_s0_p0 (9732)

Formula C₃₀H₃₁NO₉

MW 549.58

InChIKey BSBSCJRAEMDCHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.86

logP 2.95

PSA 142.83

MR 146.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.97482

PM7_Total_Energy_ev -6946.3713

PM7_Electronic_Energy_ev -72986.50074

PM7_Dipole_Debye 5.54149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -2.156

PM7_COSMO_Area_square_ang 462.22

PM7_COSMO_Volue_cubic_ang 615.53

PM7_Electron_Affinity_ev 2.156

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 4.49250061785604

OPENEYE_Name (3~{S},6~{S})-19-[(2~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-11-hydroxy-9-methyl-3-[(1~{S})-1-methylpropyl]-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15(20),16,18-heptaene-4,14,21-trione

SMILES c1cc2c(c(c1)OC3CC(C(C(O3)C)O)O)C(=O)C4=C(C2=O)c5c(cc(cc5O)C)C6N4C(C(=O)O6)C(C)CC

Canonical_SMILES CC[C@@H]([C@H]1C(=O)O[C@@H]2N1C1=C(C(=O)c3c(C1=O)c(ccc3)O[C@H]1C[C@@H](O)[C@H]([C@@H](O1)C)O)c1c2cc(cc1O)C)C

InChI 1/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3

InChI_3D 1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1

AuxInfo 1/0/N:27,25,28,26,29,1,2,3,4,5,18,10,30,23,6,9,12,21,11,24,8,7,13,20,16,22,14,15,19,17,31,37,38,39,32,33,34,36,40,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;d4s8;s4d5;d3s7;s5d8;s8;s6s13;s7;d13s15;;;s9;s17;s18;s21;s22;s18;s10;s23;;;s27;s20s28s29;s16s19s20;d14;d15;d17;s17s19;s23s24;s12;s21;s22;s11s24;s1;s2;s3;s4;s5;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s37;s38;s39;/rC:-2.8004,3.797,0;-3.7848,3.6215,0;-2.1561,3.0323,0;-7.7588,.2736,0;-8.0629,1.9787,0;-4.125,2.6811,0;-3.4807,1.9163,0;-6.4341,1.3896,0;-6.7743,.4492,0;-8.403,1.0384,0;-2.4963,2.0919,0;-7.0784,2.1543,0;-5.4497,1.5651,0;-5.1095,2.5055,0;-3.8209,.9759,0;-4.8054,.8004,0;-5.3676,-1.7427,0;-.8675,.4975,0;-6.13,-.3156,0;-4.6743,-1.022,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-9.3875,.8628,0;1.2132,2.441,0;-2.7247,-2.1171,0;-4.4072,.3667,0;-3.2856,-1.2891,0;-3.8464,-.4612,0;-5.1455,-.14,0;-5.7538,3.2703,0;-3.1766,.2112,0;-5.192,-2.7272,0;-6.2672,-1.3061,0;0,2.0104,0;-6.7382,3.0947,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.852,1.3271,0;-2.6303,4.2672,0;-4.107,4.0038,0;-1.6639,3.12,0;-7.9288,-.1966,0;-8.385,2.3611,0;-1.0376,.0273,0;-1.36,.5838,0;-6.6104,-.4544,0;-4.3522,-1.4044,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-9.2997,.3706,0;-9.4753,1.355,0;-9.8797,.775,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.3108,-1.8367,0;-3.1387,-2.3975,0;-2.4443,-2.531,0;-4.8212,.0863,0;-3.9932,.6471,0;-4.6876,.7807,0;-2.8716,-1.0087,0;-3.6995,-1.5696,0;-3.4324,-.1808,0;-7.0604,3.4771,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI31738_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31738_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31738_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31738_s0_p0.sdf

Formula	C₃₀H₃₁NO₉
MW	549.58
InChIKey	BSBSCJRAEMDCHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.86
logP	2.95
PSA	142.83
MR	146.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.97482
PM7_Total_Energy_ev	-6946.3713
PM7_Electronic_Energy_ev	-72986.50074
PM7_Dipole_Debye	5.54149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-2.156
PM7_COSMO_Area_square_ang	462.22
PM7_COSMO_Volue_cubic_ang	615.53
PM7_Electron_Affinity_ev	2.156
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	4.49250061785604
OPENEYE_Name	(3~{S},6~{S})-19-[(2~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-11-hydroxy-9-methyl-3-[(1~{S})-1-methylpropyl]-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15(20),16,18-heptaene-4,14,21-trione
SMILES	c1cc2c(c(c1)OC3CC(C(C(O3)C)O)O)C(=O)C4=C(C2=O)c5c(cc(cc5O)C)C6N4C(C(=O)O6)C(C)CC
Canonical_SMILES	CC[C@@H]([C@H]1C(=O)O[C@@H]2N1C1=C(C(=O)c3c(C1=O)c(ccc3)O[C@H]1C[C@@H](O)[C@H]([C@@H](O1)C)O)c1c2cc(cc1O)C)C
InChI	1/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3
InChI_3D	1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1
AuxInfo	1/0/N:27,25,28,26,29,1,2,3,4,5,18,10,30,23,6,9,12,21,11,24,8,7,13,20,16,22,14,15,19,17,31,37,38,39,32,33,34,36,40,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;d4s8;s4d5;d3s7;s5d8;s8;s6s13;s7;d13s15;;;s9;s17;s18;s21;s22;s18;s10;s23;;;s27;s20s28s29;s16s19s20;d14;d15;d17;s17s19;s23s24;s12;s21;s22;s11s24;s1;s2;s3;s4;s5;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s37;s38;s39;/rC:-2.8004,3.797,0;-3.7848,3.6215,0;-2.1561,3.0323,0;-7.7588,.2736,0;-8.0629,1.9787,0;-4.125,2.6811,0;-3.4807,1.9163,0;-6.4341,1.3896,0;-6.7743,.4492,0;-8.403,1.0384,0;-2.4963,2.0919,0;-7.0784,2.1543,0;-5.4497,1.5651,0;-5.1095,2.5055,0;-3.8209,.9759,0;-4.8054,.8004,0;-5.3676,-1.7427,0;-.8675,.4975,0;-6.13,-.3156,0;-4.6743,-1.022,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-9.3875,.8628,0;1.2132,2.441,0;-2.7247,-2.1171,0;-4.4072,.3667,0;-3.2856,-1.2891,0;-3.8464,-.4612,0;-5.1455,-.14,0;-5.7538,3.2703,0;-3.1766,.2112,0;-5.192,-2.7272,0;-6.2672,-1.3061,0;0,2.0104,0;-6.7382,3.0947,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.852,1.3271,0;-2.6303,4.2672,0;-4.107,4.0038,0;-1.6639,3.12,0;-7.9288,-.1966,0;-8.385,2.3611,0;-1.0376,.0273,0;-1.36,.5838,0;-6.6104,-.4544,0;-4.3522,-1.4044,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-9.2997,.3706,0;-9.4753,1.355,0;-9.8797,.775,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.3108,-1.8367,0;-3.1387,-2.3975,0;-2.4443,-2.531,0;-4.8212,.0863,0;-3.9932,.6471,0;-4.6876,.7807,0;-2.8716,-1.0087,0;-3.6995,-1.5696,0;-3.4324,-.1808,0;-7.0604,3.4771,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI31738_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31738_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31738_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31738_s0_p0.sdf