CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31429_m1_p7 (9417)

Formula C₂₇H₄₄NO₈

MW 510.65

InChIKey RSOZZQTUMVBTMR-UISMXZCBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.37

logP 0.6054

PSA 123.8

MR 135.013

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.86296

PM7_Total_Energy_ev -6452.59774

PM7_Electronic_Energy_ev -72111.07195

PM7_Dipole_Debye 29.08748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.295

PM7_LUMO_Energy_ev -4.249

PM7_COSMO_Area_square_ang 462.77

PM7_COSMO_Volue_cubic_ang 634.92

PM7_Electron_Affinity_ev 4.249

PM7_Ionization_Energy_ev 11.295

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -7.772

PM7_Electronigativity_ev 7.772

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 8.572804995742265

OPENEYE_Name [3-[[(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]oxy]-3-oxo-propyl]-dimethyl-ammonium

SMILES C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)C)OC(=O)CC[NH+](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)CC[NH+](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/p+1/fC27H44NO8/h28H/q+1

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/p+1/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.1291,3.0923,0;-1.4151,3.3858,0;-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;-3.3605,3.732,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-2.9123,6.1713,0;-2.0975,7.3272,0;-1.5857,4.3712,0;-1.7563,5.3565,0;-1.9269,6.3419,0;-3.0392,-1.722,0;-5.0675,3.438,0;-.4765,3.0409,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.5266,.8762,0;-3.9594,2.1068,0;-2.1832,2.7454,0;-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;-3.6804,4.1163,0;-3.0407,3.3477,0;-2.9762,4.0518,0;-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;-2.827,5.6786,0;-2.9975,6.664,0;-3.4049,6.086,0;-2.5902,7.2419,0;-1.6048,7.4125,0;-2.1828,7.8199,0;-1.0931,4.4565,0;-2.0784,4.2859,0;-2.249,5.2712,0;-1.2637,5.4418,0;-1.6088,-2.9142,0;-2.7731,1.3112,0;-1.4342,6.4272,0;

Duplicates ChEBI31429_m1_p7;ChEBI166826_p7;ChEBI166832

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p7.sdf

Formula	C₂₇H₄₄NO₈
MW	510.65
InChIKey	RSOZZQTUMVBTMR-UISMXZCBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.37
logP	0.6054
PSA	123.8
MR	135.013
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.86296
PM7_Total_Energy_ev	-6452.59774
PM7_Electronic_Energy_ev	-72111.07195
PM7_Dipole_Debye	29.08748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.295
PM7_LUMO_Energy_ev	-4.249
PM7_COSMO_Area_square_ang	462.77
PM7_COSMO_Volue_cubic_ang	634.92
PM7_Electron_Affinity_ev	4.249
PM7_Ionization_Energy_ev	11.295
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-7.772
PM7_Electronigativity_ev	7.772
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	8.572804995742265
OPENEYE_Name	[3-[[(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]oxy]-3-oxo-propyl]-dimethyl-ammonium
SMILES	C1(=O)CC(OC2(C1(C3(C(C(C2OC(=O)C)OC(=O)CC[NH+](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)CC[NH+](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/p+1/fC27H44NO8/h28H/q+1
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/p+1/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.1291,3.0923,0;-1.4151,3.3858,0;-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;-3.3605,3.732,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-2.9123,6.1713,0;-2.0975,7.3272,0;-1.5857,4.3712,0;-1.7563,5.3565,0;-1.9269,6.3419,0;-3.0392,-1.722,0;-5.0675,3.438,0;-.4765,3.0409,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.5266,.8762,0;-3.9594,2.1068,0;-2.1832,2.7454,0;-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;-3.6804,4.1163,0;-3.0407,3.3477,0;-2.9762,4.0518,0;-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;-2.827,5.6786,0;-2.9975,6.664,0;-3.4049,6.086,0;-2.5902,7.2419,0;-1.6048,7.4125,0;-2.1828,7.8199,0;-1.0931,4.4565,0;-2.0784,4.2859,0;-2.249,5.2712,0;-1.2637,5.4418,0;-1.6088,-2.9142,0;-2.7731,1.3112,0;-1.4342,6.4272,0;
Duplicates	ChEBI31429_m1_p7;ChEBI166826_p7;ChEBI166832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31429_m1_p7.sdf