CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31429_m1_p0 (9416)

Formula C₂₇H₄₃NO₈

MW 509.64

InChIKey RSOZZQTUMVBTMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.37

logP 2.0225

PSA 122.6

MR 133.756

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.84629

PM7_Total_Energy_ev -6445.68776

PM7_Electronic_Energy_ev -71611.20169

PM7_Dipole_Debye 4.58878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev 0.473

PM7_COSMO_Area_square_ang 462.42

PM7_COSMO_Volue_cubic_ang 630.21

PM7_Electron_Affinity_ev -0.473

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -4.2675

PM7_Electronigativity_ev 4.2675

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 1.920847616285202

OPENEYE_Name [(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-5-acetoxy-10,10~{b}-dihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate

SMILES C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)C)OC(=O)CCN(C)C)C(CCC3O)(C)C)C)O)C)(C=C)C

Canonical_SMILES C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCN(C)C)O

InChI 1/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3

InChI_3D 1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:2,18,21,22,19,20,23,24,25,3,7,26,8,27,6,4,10,1,5,11,9,12,16,14,15,17,13,28,30,33,29,31,34,35,36,32/E:(3,4)(8,9)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;;s7;;s7;s9;s11;s1;s3s6;s9s10s13;s8s9;s12s13;s4;s14;s15;s16;s16;s17;;;s5;s26;s24s25s27;d1;d4;d5;s14s17;s10;s13;s4s12;s5s11;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;s34;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.8329,3.3516,0;-1.5431,4.1249,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-4.0643,3.9913,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-1.2868,7.7213,0;-2.9935,7.4258,0;-1.7137,5.1102,0;-1.8843,6.0955,0;-2.0549,7.0809,0;-3.0392,-1.722,0;-5.7712,3.6974,0;-.6045,3.7799,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.5266,.8762,0;-4.6632,2.3661,0;-2.3111,3.4844,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-4.3841,4.3756,0;-3.7444,3.607,0;-3.68,4.3112,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-1.607,8.1053,0;-.9666,7.3373,0;-.9028,8.0415,0;-3.1659,6.9565,0;-2.821,7.8951,0;-3.4628,7.5983,0;-1.221,5.1955,0;-2.2063,5.0249,0;-1.3916,6.1808,0;-2.3769,6.0102,0;-1.6088,-2.9142,0;-2.7731,1.3112,0;

Duplicates ChEBI31429_m1_p0;ChEBI166826_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p0.sdf

Formula	C₂₇H₄₃NO₈
MW	509.64
InChIKey	RSOZZQTUMVBTMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.37
logP	2.0225
PSA	122.6
MR	133.756
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.84629
PM7_Total_Energy_ev	-6445.68776
PM7_Electronic_Energy_ev	-71611.20169
PM7_Dipole_Debye	4.58878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	0.473
PM7_COSMO_Area_square_ang	462.42
PM7_COSMO_Volue_cubic_ang	630.21
PM7_Electron_Affinity_ev	-0.473
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-4.2675
PM7_Electronigativity_ev	4.2675
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	1.920847616285202
OPENEYE_Name	[(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-5-acetoxy-10,10~{b}-dihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate
SMILES	C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)C)OC(=O)CCN(C)C)C(CCC3O)(C)C)C)O)C)(C=C)C
Canonical_SMILES	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCN(C)C)O
InChI	1/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3
InChI_3D	1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:2,18,21,22,19,20,23,24,25,3,7,26,8,27,6,4,10,1,5,11,9,12,16,14,15,17,13,28,30,33,29,31,34,35,36,32/E:(3,4)(8,9)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1;;s7;;s7;s9;s11;s1;s3s6;s9s10s13;s8s9;s12s13;s4;s14;s15;s16;s16;s17;;;s5;s26;s24s25s27;d1;d4;d5;s14s17;s10;s13;s4s12;s5s11;s2;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;s34;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.8329,3.3516,0;-1.5431,4.1249,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-4.0643,3.9913,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-1.2868,7.7213,0;-2.9935,7.4258,0;-1.7137,5.1102,0;-1.8843,6.0955,0;-2.0549,7.0809,0;-3.0392,-1.722,0;-5.7712,3.6974,0;-.6045,3.7799,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.5266,.8762,0;-4.6632,2.3661,0;-2.3111,3.4844,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-4.3841,4.3756,0;-3.7444,3.607,0;-3.68,4.3112,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-1.607,8.1053,0;-.9666,7.3373,0;-.9028,8.0415,0;-3.1659,6.9565,0;-2.821,7.8951,0;-3.4628,7.5983,0;-1.221,5.1955,0;-2.2063,5.0249,0;-1.3916,6.1808,0;-2.3769,6.0102,0;-1.6088,-2.9142,0;-2.7731,1.3112,0;
Duplicates	ChEBI31429_m1_p0;ChEBI166826_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p0.sdf