CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188875 (103154)

Formula C₂₄H₂₈O₃

MW 364.48

InChIKey ADICELGPGMRQFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.959

PSA 49.69

MR 111.582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.68985

PM7_Total_Energy_ev -4212.27582

PM7_Electronic_Energy_ev -35594.58938

PM7_Dipole_Debye 0.89932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 395.29

PM7_COSMO_Volue_cubic_ang 458.76

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.5217313141182216

OPENEYE_Name (6~{a}~{S},9~{S},10~{a}~{S})-3-[(~{E})-2-(2-hydroxyphenyl)vinyl]-6,6,9-trimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol

SMILES c1ccc(c(c1)C=Cc2cc3c(c(c2)O)C4CC(CCC4C(O3)(C)C)C)O

Canonical_SMILES C[C@H]1CC[C@H]2[C@H](C1)c1c(O)cc(cc1OC2(C)C)/C=C/c1ccccc1O

InChI 1/C24H28O3/c1-15-8-11-19-18(12-15)23-21(26)13-16(14-22(23)27-24(19,2)3)9-10-17-6-4-5-7-20(17)25/h4-7,9-10,13-15,18-19,25-26H,8,11-12H2,1-3H3

InChI_3D 1S/C24H28O3/c1-15-8-11-19-18(12-15)23-21(26)13-16(14-22(23)27-24(19,2)3)9-10-17-6-4-5-7-20(17)25/h4-7,9-10,13-15,18-19,25-26H,8,11-12H2,1-3H3/b10-9+/t15-,18-,19-/m0/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,16,14,13,15,17,6,5,20,8,7,18,19,11,12,10,9,21,26,27,25/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;s5d9;d4s7;d6s9;s7;s8w13;;s15;;s9s17;s15s18;s16s17;s19;s20;s21;s21;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:-4.0121,-1.7102,0;-4.5111,-.8436,0;-3.012,-1.7171,0;-4.005,.0249,0;.5098,.866,0;.4981,-.8737,0;-2.506,-.8486,0;;2.0078,-.0133,0;1.5098,.8605,0;-2.9999,.0268,0;1.5058,-.8814,0;-1.506,-.8556,0;-1,.007,0;4.5383,.8534,0;5.0414,-.0275,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;3.0288,1.7326,0;6.1751,-1.5075,0;2.7303,3.4569,0;4.6764,2.3224,0;2.0203,1.7335,0;-2.4964,.8908,0;2.0022,-1.7495,0;-4.2638,-2.1422,0;-5.0111,-.8423,0;-2.7644,-2.1515,0;-4.2546,.4582,0;.2628,1.3007,0;.2453,-1.3051,0;-1.259,-1.2903,0;-1.247,.4417,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-2.7447,1.3248,0;1.7504,-2.1815,0;

Duplicates ChEBI188875

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188875.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188875.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188875.sdf

Formula	C₂₄H₂₈O₃
MW	364.48
InChIKey	ADICELGPGMRQFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.959
PSA	49.69
MR	111.582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.68985
PM7_Total_Energy_ev	-4212.27582
PM7_Electronic_Energy_ev	-35594.58938
PM7_Dipole_Debye	0.89932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	395.29
PM7_COSMO_Volue_cubic_ang	458.76
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.5217313141182216
OPENEYE_Name	(6~{a}~{S},9~{S},10~{a}~{S})-3-[(~{E})-2-(2-hydroxyphenyl)vinyl]-6,6,9-trimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
SMILES	c1ccc(c(c1)C=Cc2cc3c(c(c2)O)C4CC(CCC4C(O3)(C)C)C)O
Canonical_SMILES	C[C@H]1CC[C@H]2[C@H](C1)c1c(O)cc(cc1OC2(C)C)/C=C/c1ccccc1O
InChI	1/C24H28O3/c1-15-8-11-19-18(12-15)23-21(26)13-16(14-22(23)27-24(19,2)3)9-10-17-6-4-5-7-20(17)25/h4-7,9-10,13-15,18-19,25-26H,8,11-12H2,1-3H3
InChI_3D	1S/C24H28O3/c1-15-8-11-19-18(12-15)23-21(26)13-16(14-22(23)27-24(19,2)3)9-10-17-6-4-5-7-20(17)25/h4-7,9-10,13-15,18-19,25-26H,8,11-12H2,1-3H3/b10-9+/t15-,18-,19-/m0/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,16,14,13,15,17,6,5,20,8,7,18,19,11,12,10,9,21,26,27,25/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;;s5d9;d4s7;d6s9;s7;s8w13;;s15;;s9s17;s15s18;s16s17;s19;s20;s21;s21;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:-4.0121,-1.7102,0;-4.5111,-.8436,0;-3.012,-1.7171,0;-4.005,.0249,0;.5098,.866,0;.4981,-.8737,0;-2.506,-.8486,0;;2.0078,-.0133,0;1.5098,.8605,0;-2.9999,.0268,0;1.5058,-.8814,0;-1.506,-.8556,0;-1,.007,0;4.5383,.8534,0;5.0414,-.0275,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;3.0288,1.7326,0;6.1751,-1.5075,0;2.7303,3.4569,0;4.6764,2.3224,0;2.0203,1.7335,0;-2.4964,.8908,0;2.0022,-1.7495,0;-4.2638,-2.1422,0;-5.0111,-.8423,0;-2.7644,-2.1515,0;-4.2546,.4582,0;.2628,1.3007,0;.2453,-1.3051,0;-1.259,-1.2903,0;-1.247,.4417,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-2.7447,1.3248,0;1.7504,-2.1815,0;
Duplicates	ChEBI188875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188875.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188875.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188875.sdf