CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191021 (104886)

Formula C₂₅H₃₂O₄

MW 396.53

InChIKey OINUMRGCICIETD-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.6726

PSA 77.76

MR 115.912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.25643

PM7_Total_Energy_ev -4684.63258

PM7_Electronic_Energy_ev -40499.90314

PM7_Dipole_Debye 5.41833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 433.82

PM7_COSMO_Volue_cubic_ang 507.77

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 2.899859613860265

OPENEYE_Name 3-[(~{E})-[(3~{a}~{R},4~{S},5~{S},6~{a}~{R})-4-[(~{E},3~{R})-3-cyclohexyl-3-hydroxy-prop-1-enyl]-5-hydroxy-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-pentalen-2-ylidene]methyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)C=C2CC3CC(C(C3C2)C=CC(C4CCCCC4)O)O

Canonical_SMILES O[C@H]1C[C@@H]2[C@H]([C@@H]1/C=C/[C@@H](C1CCCCC1)O)C/C(=C/c1cccc(c1)C(=O)O)/C2

InChI 1/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/f/h28H

InChI_3D 1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,17,18,3,9,10,8,4,12,13,19,5,7,23,6,21,20,22,25,24,11,29,28,26,27/E:(2,3)(6,7)(28,29)/F:14,15,16,1,2,17,18,3,9,10,8,4,12,13,19,5,7,23,6,21,20,22,25,24,11,29,28,27,26/E:(2,3)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5w7;;w9;s6;s7;s7;;s14;s14;s15;s16;;s9;s12s19;s13s20s21;s17s18;s19s20;s10s23;d11;s11;s24;s25;s1;s2;s3;s4;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:-1.8396,3.2692,0;-1.3522,2.3961,0;-2.8448,3.2808,0;-2.8648,1.5459,0;-1.8596,1.5344,0;-3.3624,2.4192,0;;-.9999,.0101,0;1.7859,2.395,0;2.374,3.2038,0;-4.3624,2.4308,0;.5797,-.8148,0;.5961,.8031,0;-.5516,6.5951,0;-.4832,5.5975,0;.275,7.158,0;.4209,5.1582,0;1.1791,6.7187,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;1.2567,5.7166,0;3.084,-.0206,0;1.9677,4.1175,0;-4.8723,1.5705,0;-4.8524,3.3025,0;4.3904,1.1438,0;2.8815,4.5238,0;-1.5841,3.699,0;-.8522,2.3903,0;-3.0885,3.7174,0;-3.1185,1.1151,0;-1.2543,-.4204,0;1.2886,2.4475,0;2.8713,3.1513,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;-.7561,7.0514,0;-1.0367,6.4739,0;-.9805,5.6499,0;-.6208,5.1168,0;.5679,7.5632,0;-.0735,7.5165,0;.1268,4.7538,0;.7674,4.7976,0;1.6767,6.6691,0;1.3153,7.1998,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;1.7414,5.8392,0;3.4539,-.357,0;1.5109,3.9144,0;-5.3523,3.3082,0;4.8651,.9869,0;3.2858,4.2297,0;

Duplicates ChEBI191021

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191021.sdf

Formula	C₂₅H₃₂O₄
MW	396.53
InChIKey	OINUMRGCICIETD-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.6726
PSA	77.76
MR	115.912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.25643
PM7_Total_Energy_ev	-4684.63258
PM7_Electronic_Energy_ev	-40499.90314
PM7_Dipole_Debye	5.41833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	433.82
PM7_COSMO_Volue_cubic_ang	507.77
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	2.899859613860265
OPENEYE_Name	3-[(~{E})-[(3~{a}~{R},4~{S},5~{S},6~{a}~{R})-4-[(~{E},3~{R})-3-cyclohexyl-3-hydroxy-prop-1-enyl]-5-hydroxy-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-pentalen-2-ylidene]methyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C=C2CC3CC(C(C3C2)C=CC(C4CCCCC4)O)O
Canonical_SMILES	O[C@H]1C[C@@H]2[C@H]([C@@H]1/C=C/[C@@H](C1CCCCC1)O)C/C(=C/c1cccc(c1)C(=O)O)/C2
InChI	1/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/f/h28H
InChI_3D	1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,17,18,3,9,10,8,4,12,13,19,5,7,23,6,21,20,22,25,24,11,29,28,26,27/E:(2,3)(6,7)(28,29)/F:14,15,16,1,2,17,18,3,9,10,8,4,12,13,19,5,7,23,6,21,20,22,25,24,11,29,28,27,26/E:(2,3)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5w7;;w9;s6;s7;s7;;s14;s14;s15;s16;;s9;s12s19;s13s20s21;s17s18;s19s20;s10s23;d11;s11;s24;s25;s1;s2;s3;s4;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;/rC:-1.8396,3.2692,0;-1.3522,2.3961,0;-2.8448,3.2808,0;-2.8648,1.5459,0;-1.8596,1.5344,0;-3.3624,2.4192,0;;-.9999,.0101,0;1.7859,2.395,0;2.374,3.2038,0;-4.3624,2.4308,0;.5797,-.8148,0;.5961,.8031,0;-.5516,6.5951,0;-.4832,5.5975,0;.275,7.158,0;.4209,5.1582,0;1.1791,6.7187,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;1.2567,5.7166,0;3.084,-.0206,0;1.9677,4.1175,0;-4.8723,1.5705,0;-4.8524,3.3025,0;4.3904,1.1438,0;2.8815,4.5238,0;-1.5841,3.699,0;-.8522,2.3903,0;-3.0885,3.7174,0;-3.1185,1.1151,0;-1.2543,-.4204,0;1.2886,2.4475,0;2.8713,3.1513,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;-.7561,7.0514,0;-1.0367,6.4739,0;-.9805,5.6499,0;-.6208,5.1168,0;.5679,7.5632,0;-.0735,7.5165,0;.1268,4.7538,0;.7674,4.7976,0;1.6767,6.6691,0;1.3153,7.1998,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;1.7414,5.8392,0;3.4539,-.357,0;1.5109,3.9144,0;-5.3523,3.3082,0;4.8651,.9869,0;3.2858,4.2297,0;
Duplicates	ChEBI191021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191021.sdf