CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188815 (103099)

Formula C₂₁H₁₈O₂

MW 302.37

InChIKey MZSUWOBYKLVKFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 4.9897

PSA 29.46

MR 94.814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.27147

PM7_Total_Energy_ev -3411.38829

PM7_Electronic_Energy_ev -25312.53308

PM7_Dipole_Debye 1.23661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 330.7

PM7_COSMO_Volue_cubic_ang 376.74

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.3920192494830315

OPENEYE_Name 5-[(~{E})-1,2-diphenylvinyl]-2-methoxy-phenol

SMILES c1ccc(cc1)C=C(c2ccccc2)c3ccc(c(c3)O)OC

Canonical_SMILES COc1ccc(cc1O)/C(=C/c1ccccc1)/c1ccccc1

InChI 1/C21H18O2/c1-23-21-13-12-18(15-20(21)22)19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-15,22H,1H3

InChI_3D 1S/C21H18O2/c1-23-21-13-12-18(15-20(21)22)19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-15,22H,1H3/b19-14+

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,19,13,14,15,16,20,18,17,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;s15s16w19;;s18;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s21;s21;s21;s22;/rC:;4.1226,1.6302,0;-.8675,.4975,0;.8675,.4975,0;4.1255,2.6302,0;3.258,1.1277,0;-.8675,1.5027,0;.8675,1.5027,0;3.255,3.1328,0;2.3875,1.6303,0;1.7314,5.0117,0;1.7357,6.0117,0;-.0038,5.0143,0;0,2.0104,0;2.3816,2.6354,0;.866,4.5104,0;.8659,6.5156,0;-.0082,6.0194,0;0,3.0104,0;.866,3.5104,0;.0065,8.0194,0;-.8735,6.5207,0;.8703,7.5155,0;0,-.5,0;4.5556,1.3802,0;-1.3001,.2469,0;1.3001,.2469,0;4.5589,2.8796,0;3.2588,.6277,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2565,3.6328,0;1.9552,1.379,0;2.164,4.761,0;2.1694,6.2604,0;-.4364,4.7636,0;-.433,3.2604,0;-.2454,7.5874,0;.2584,8.4513,0;-.4254,8.2713,0;-1.3069,6.2713,0;

Duplicates ChEBI188815

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188815.sdf

Formula	C₂₁H₁₈O₂
MW	302.37
InChIKey	MZSUWOBYKLVKFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	4.9897
PSA	29.46
MR	94.814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.27147
PM7_Total_Energy_ev	-3411.38829
PM7_Electronic_Energy_ev	-25312.53308
PM7_Dipole_Debye	1.23661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	330.7
PM7_COSMO_Volue_cubic_ang	376.74
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.3920192494830315
OPENEYE_Name	5-[(~{E})-1,2-diphenylvinyl]-2-methoxy-phenol
SMILES	c1ccc(cc1)C=C(c2ccccc2)c3ccc(c(c3)O)OC
Canonical_SMILES	COc1ccc(cc1O)/C(=C/c1ccccc1)/c1ccccc1
InChI	1/C21H18O2/c1-23-21-13-12-18(15-20(21)22)19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-15,22H,1H3
InChI_3D	1S/C21H18O2/c1-23-21-13-12-18(15-20(21)22)19(17-10-6-3-7-11-17)14-16-8-4-2-5-9-16/h2-15,22H,1H3/b19-14+
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,19,13,14,15,16,20,18,17,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;s15s16w19;;s18;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s21;s21;s21;s22;/rC:;4.1226,1.6302,0;-.8675,.4975,0;.8675,.4975,0;4.1255,2.6302,0;3.258,1.1277,0;-.8675,1.5027,0;.8675,1.5027,0;3.255,3.1328,0;2.3875,1.6303,0;1.7314,5.0117,0;1.7357,6.0117,0;-.0038,5.0143,0;0,2.0104,0;2.3816,2.6354,0;.866,4.5104,0;.8659,6.5156,0;-.0082,6.0194,0;0,3.0104,0;.866,3.5104,0;.0065,8.0194,0;-.8735,6.5207,0;.8703,7.5155,0;0,-.5,0;4.5556,1.3802,0;-1.3001,.2469,0;1.3001,.2469,0;4.5589,2.8796,0;3.2588,.6277,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2565,3.6328,0;1.9552,1.379,0;2.164,4.761,0;2.1694,6.2604,0;-.4364,4.7636,0;-.433,3.2604,0;-.2454,7.5874,0;.2584,8.4513,0;-.4254,8.2713,0;-1.3069,6.2713,0;
Duplicates	ChEBI188815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188815.sdf