CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186751 (101246)

Formula C₁₉H₃₀O₄

MW 322.44

InChIKey UVMGMKYQPLCEGR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.2698

PSA 74.6

MR 89.7186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.78047

PM7_Total_Energy_ev -3921.79373

PM7_Electronic_Energy_ev -33495.83803

PM7_Dipole_Debye 3.39583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev 0.648

PM7_COSMO_Area_square_ang 327.45

PM7_COSMO_Volue_cubic_ang 415.24

PM7_Electron_Affinity_ev -0.648

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 10.601

PM7_Global_Hardness_ev 5.3005

PM7_Global_Softness_ev 0.18866144703329873

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.325125

PM7_Electrophilicity_ev 2.041859848127535

OPENEYE_Name 2-[(3~{S},3~{a}~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{S},9~{b}~{S})-6-acetyl-3-hydroxy-3~{a},6-dimethyl-2,3,4,5,5~{a},7,8,9,9~{a},9~{b}-decahydro-1~{H}-cyclopenta[a]naphthalen-7-yl]acetic acid

SMILES C(=O)(C1(C2CCC3(C(C2CCC1CC(=O)O)CCC3O)C)C)C

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

InChI 1/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1

AuxInfo 1/1/N:16,18,17,6,3,4,7,5,8,19,1,12,9,11,10,13,2,15,14,20,23,21,22/E:(22,23)/F:16,18,17,6,3,4,7,5,8,19,1,12,9,11,10,13,2,15,14,20,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s3;s5s9;s4s9;s6;s7;s1s10s12;s8s11s13;s1;s14;s15;s2s12;d1;d2;s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:1.9909,-1.8399,0;-2.7087,.475,0;.8679,1.5134,0;2.814,2.4976,0;2.6038,-.4989,0;0,1.0056,0;3.817,2.5999,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;;4.224,1.6775,0;.8679,-.4978,0;3.4726,1.0054,0;1.6476,-2.7791,0;-.256,-1.8392,0;5.0709,.2927,0;-1.7237,.3023,0;2.976,-1.6676,0;-3.0516,1.4143,0;-3.3507,-.2917,0;5.7424,2.5475,0;.5458,1.8958,0;1.19,1.8958,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1697,.7572,0;1.3044,.2505,0;2.1963,1.8057,0;-.1701,-.4702,0;4.5166,1.272,0;2.1172,-2.9508,0;1.178,-2.6075,0;1.476,-3.2488,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;4.8673,-.1639,0;5.2745,.7494,0;5.5276,.0891,0;-1.6373,.7947,0;-1.8101,-.1902,0;-3.8432,-.2053,0;6.1746,2.296,0;

Duplicates ChEBI186751

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186751.sdf

Formula	C₁₉H₃₀O₄
MW	322.44
InChIKey	UVMGMKYQPLCEGR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.2698
PSA	74.6
MR	89.7186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.78047
PM7_Total_Energy_ev	-3921.79373
PM7_Electronic_Energy_ev	-33495.83803
PM7_Dipole_Debye	3.39583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	0.648
PM7_COSMO_Area_square_ang	327.45
PM7_COSMO_Volue_cubic_ang	415.24
PM7_Electron_Affinity_ev	-0.648
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	10.601
PM7_Global_Hardness_ev	5.3005
PM7_Global_Softness_ev	0.18866144703329873
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.325125
PM7_Electrophilicity_ev	2.041859848127535
OPENEYE_Name	2-[(3~{S},3~{a}~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{S},9~{b}~{S})-6-acetyl-3-hydroxy-3~{a},6-dimethyl-2,3,4,5,5~{a},7,8,9,9~{a},9~{b}-decahydro-1~{H}-cyclopenta[a]naphthalen-7-yl]acetic acid
SMILES	C(=O)(C1(C2CCC3(C(C2CCC1CC(=O)O)CCC3O)C)C)C
Canonical_SMILES	OC(=O)C[C@@H]1CC[C@@H]2[C@@H]([C@@]1(C)C(=O)C)CC[C@]1([C@H]2CC[C@@H]1O)C
InChI	1/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1
AuxInfo	1/1/N:16,18,17,6,3,4,7,5,8,19,1,12,9,11,10,13,2,15,14,20,23,21,22/E:(22,23)/F:16,18,17,6,3,4,7,5,8,19,1,12,9,11,10,13,2,15,14,20,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s5;s3;s5s9;s4s9;s6;s7;s1s10s12;s8s11s13;s1;s14;s15;s2s12;d1;d2;s2;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:1.9909,-1.8399,0;-2.7087,.475,0;.8679,1.5134,0;2.814,2.4976,0;2.6038,-.4989,0;0,1.0056,0;3.817,2.5999,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;;4.224,1.6775,0;.8679,-.4978,0;3.4726,1.0054,0;1.6476,-2.7791,0;-.256,-1.8392,0;5.0709,.2927,0;-1.7237,.3023,0;2.976,-1.6676,0;-3.0516,1.4143,0;-3.3507,-.2917,0;5.7424,2.5475,0;.5458,1.8958,0;1.19,1.8958,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1697,.7572,0;1.3044,.2505,0;2.1963,1.8057,0;-.1701,-.4702,0;4.5166,1.272,0;2.1172,-2.9508,0;1.178,-2.6075,0;1.476,-3.2488,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;4.8673,-.1639,0;5.2745,.7494,0;5.5276,.0891,0;-1.6373,.7947,0;-1.8101,-.1902,0;-3.8432,-.2053,0;6.1746,2.296,0;
Duplicates	ChEBI186751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186751.sdf