CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181780_s0_t0 (97196)

Formula C₂₇H₄₆O₅

MW 450.66

InChIKey PRQADQZRIHRYCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.3714

PSA 90.15

MR 126.545

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.30676

PM7_Total_Energy_ev -5414.84875

PM7_Electronic_Energy_ev -57515.52344

PM7_Dipole_Debye 3.68851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev 2.077

PM7_COSMO_Area_square_ang 439.82

PM7_COSMO_Volue_cubic_ang 591.97

PM7_Electron_Affinity_ev -2.077

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 12.043

PM7_Global_Hardness_ev 6.0215

PM7_Global_Softness_ev 0.16607157684962218

PM7_Chemical_Potential_ev -3.9445

PM7_Electronigativity_ev 3.9445

PM7_Back_Donation_Energy_ev -1.505375

PM7_Electrophilicity_ev 1.2919604957236568

OPENEYE_Name (3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-17-[(1~{R})-3-[(2~{S},3~{R})-3-(hydroxymethyl)oxetan-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol

SMILES C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCC5C(CO5)CO

Canonical_SMILES OC[C@@H]1CO[C@H]1CC[C@H]([C@H]1CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@@]1(C)CC[C@H](C2)O)C

InChI 1/C27H46O5/c1-15(4-7-23-16(13-28)14-32-23)19-5-6-20-25-21(12-24(31)27(19,20)3)26(2)9-8-18(29)10-17(26)11-22(25)30/h15-25,28-31H,4-14H2,1-3H3

InChI_3D 1S/C27H46O5/c1-15(4-7-23-16(13-28)14-32-23)19-5-6-20-25-21(12-24(31)27(19,20)3)26(2)9-8-18(29)10-17(26)11-22(25)30/h15-25,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+/m1/s1

AuxInfo 1/0/N:23,21,22,26,2,1,25,3,4,5,6,7,24,8,27,14,10,15,13,9,11,16,18,17,12,19,20,32,29,30,31,28/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1;s5s6;s7;s9s11;s2;s8;s3s5;s6s12;s7;s14;s4s10s11;s9s13s17;s19;s20;;s14;s18;s25;s13s23s26;s8s18;s15;s16;s17;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;s32;/rC:4.2956,-3.4981,0;3.6475,-2.7232,0;9.2938,.0197,0;8.302,-.1462,0;9.5903,-1.6906,0;8.2582,-2.8035,0;6.33,-.4811,0;.0051,.9999,0;5.6331,-2.3792,0;8.604,-1.8652,0;6.9718,-1.2575,0;6.6237,-2.2057,0;3.9909,-1.7704,0;;9.9379,-.7525,0;7.2682,-2.9766,0;5.3331,-.6562,0;.9999,-.0051,0;7.9609,-1.0922,0;4.9851,-1.6045,0;8.9458,-.9192,0;4.6381,-2.5423,0;4.005,.9796,0;-.0089,-1.75,0;1.9999,-.0102,0;2.9999,-.0153,0;3.9999,-.0204,0;1.005,.9948,0;11.4492,-1.6348,0;7.8642,-4.622,0;5.3355,1.0938,0;-.014,-2.75,0;3.912,-3.8188,0;4.6163,-3.8816,0;3.2141,-2.4739,0;3.3261,-3.1063,0;9.728,.2676,0;9.126,.4907,0;8.3044,.3537,0;7.8097,-.059,0;9.5896,-2.1906,0;10.0824,-1.7793,0;8.257,-3.3035,0;8.7503,-2.8919,0;6.7642,-.2333,0;6.1603,-.0108,0;-.4949,1.0025,0;.0077,1.4999,0;5.8438,-2.8327,0;8.1113,-1.95,0;7.2909,-1.6424,0;6.303,-1.8221,0;3.4986,-1.6831,0;-.5,.0026,0;10.2608,-.3707,0;6.8348,-3.2259,0;4.8409,-.5684,0;.9973,-.5051,0;8.8592,-.4267,0;9.0323,-1.4116,0;9.4382,-.8326,0;4.1691,-2.3688,0;5.107,-2.7159,0;4.4645,-3.0113,0;4.505,.977,0;3.505,.9821,0;4.0075,1.4796,0;.4911,-1.7525,0;-.5089,-1.7474,0;2.0024,.4898,0;1.9973,-.5102,0;3.0024,.4847,0;2.9973,-.5153,0;4.4999,-.023,0;11.8835,-1.3869,0;7.5422,-5.0045,0;5.7688,1.3432,0;.4177,-3.0022,0;

Duplicates ChEBI181780_s0_t0;ChEBI181780_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181780_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181780_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181780_s0_t0.sdf

Formula	C₂₇H₄₆O₅
MW	450.66
InChIKey	PRQADQZRIHRYCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.3714
PSA	90.15
MR	126.545
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.30676
PM7_Total_Energy_ev	-5414.84875
PM7_Electronic_Energy_ev	-57515.52344
PM7_Dipole_Debye	3.68851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	2.077
PM7_COSMO_Area_square_ang	439.82
PM7_COSMO_Volue_cubic_ang	591.97
PM7_Electron_Affinity_ev	-2.077
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	12.043
PM7_Global_Hardness_ev	6.0215
PM7_Global_Softness_ev	0.16607157684962218
PM7_Chemical_Potential_ev	-3.9445
PM7_Electronigativity_ev	3.9445
PM7_Back_Donation_Energy_ev	-1.505375
PM7_Electrophilicity_ev	1.2919604957236568
OPENEYE_Name	(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-17-[(1~{R})-3-[(2~{S},3~{R})-3-(hydroxymethyl)oxetan-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES	C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCC5C(CO5)CO
Canonical_SMILES	OC[C@@H]1CO[C@H]1CC[C@H]([C@H]1CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@@]1(C)CC[C@H](C2)O)C
InChI	1/C27H46O5/c1-15(4-7-23-16(13-28)14-32-23)19-5-6-20-25-21(12-24(31)27(19,20)3)26(2)9-8-18(29)10-17(26)11-22(25)30/h15-25,28-31H,4-14H2,1-3H3
InChI_3D	1S/C27H46O5/c1-15(4-7-23-16(13-28)14-32-23)19-5-6-20-25-21(12-24(31)27(19,20)3)26(2)9-8-18(29)10-17(26)11-22(25)30/h15-25,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+/m1/s1
AuxInfo	1/0/N:23,21,22,26,2,1,25,3,4,5,6,7,24,8,27,14,10,15,13,9,11,16,18,17,12,19,20,32,29,30,31,28/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s1;s5s6;s7;s9s11;s2;s8;s3s5;s6s12;s7;s14;s4s10s11;s9s13s17;s19;s20;;s14;s18;s25;s13s23s26;s8s18;s15;s16;s17;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;s32;/rC:4.2956,-3.4981,0;3.6475,-2.7232,0;9.2938,.0197,0;8.302,-.1462,0;9.5903,-1.6906,0;8.2582,-2.8035,0;6.33,-.4811,0;.0051,.9999,0;5.6331,-2.3792,0;8.604,-1.8652,0;6.9718,-1.2575,0;6.6237,-2.2057,0;3.9909,-1.7704,0;;9.9379,-.7525,0;7.2682,-2.9766,0;5.3331,-.6562,0;.9999,-.0051,0;7.9609,-1.0922,0;4.9851,-1.6045,0;8.9458,-.9192,0;4.6381,-2.5423,0;4.005,.9796,0;-.0089,-1.75,0;1.9999,-.0102,0;2.9999,-.0153,0;3.9999,-.0204,0;1.005,.9948,0;11.4492,-1.6348,0;7.8642,-4.622,0;5.3355,1.0938,0;-.014,-2.75,0;3.912,-3.8188,0;4.6163,-3.8816,0;3.2141,-2.4739,0;3.3261,-3.1063,0;9.728,.2676,0;9.126,.4907,0;8.3044,.3537,0;7.8097,-.059,0;9.5896,-2.1906,0;10.0824,-1.7793,0;8.257,-3.3035,0;8.7503,-2.8919,0;6.7642,-.2333,0;6.1603,-.0108,0;-.4949,1.0025,0;.0077,1.4999,0;5.8438,-2.8327,0;8.1113,-1.95,0;7.2909,-1.6424,0;6.303,-1.8221,0;3.4986,-1.6831,0;-.5,.0026,0;10.2608,-.3707,0;6.8348,-3.2259,0;4.8409,-.5684,0;.9973,-.5051,0;8.8592,-.4267,0;9.0323,-1.4116,0;9.4382,-.8326,0;4.1691,-2.3688,0;5.107,-2.7159,0;4.4645,-3.0113,0;4.505,.977,0;3.505,.9821,0;4.0075,1.4796,0;.4911,-1.7525,0;-.5089,-1.7474,0;2.0024,.4898,0;1.9973,-.5102,0;3.0024,.4847,0;2.9973,-.5153,0;4.4999,-.023,0;11.8835,-1.3869,0;7.5422,-5.0045,0;5.7688,1.3432,0;.4177,-3.0022,0;
Duplicates	ChEBI181780_s0_t0;ChEBI181780_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181780_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181780_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181780_s0_t0.sdf