CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08663 (8287)

Formula C₁₉H₁₈O₄

MW 310.35

InChIKey CCPGCKQLIHGSCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.0491

PSA 59.67

MR 90.066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.17512

PM7_Total_Energy_ev -3756.99354

PM7_Electronic_Energy_ev -27766.88725

PM7_Dipole_Debye 5.05689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 325.95

PM7_COSMO_Volue_cubic_ang 370.07

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.1669353312302837

OPENEYE_Name 4-hydroxy-7-methoxy-3-[(1~{S})-1-phenylpropyl]chromen-2-one

SMILES c1ccc(cc1)C(c2c(c3ccc(cc3oc2=O)OC)O)CC

Canonical_SMILES CC[C@H](c1c(=O)oc2c(c1O)ccc(c2)OC)c1ccccc1

InChI 1/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3

InChI_3D 1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,3,5,6,7,4,8,10,12,19,9,11,14,13,15,22,20,23,21/E:(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;d13;s14;;;s16;s10s14s18;d15;s11s15;s13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:8.2409,-2.7716,0;7.3749,-3.2718,0;8.2464,-1.7715,0;.868,-.4978,0;6.5057,-2.7668,0;7.3773,-1.2666,0;;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.9847,-2.612,0;-.8705,2.5031,0;4.487,-1.7473,0;4.9893,-.8826,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5999,-1.5032,0;-.8675,1.5031,0;8.6732,-3.0227,0;7.3743,-3.7718,0;8.6805,-1.5233,0;.8677,-.9978,0;6.0728,-3.017,0;7.3801,-.7666,0;-.4327,-.2506,0;.8678,2.0138,0;3.5523,-2.3609,0;4.417,-2.8632,0;3.7335,-3.0444,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;2.1662,-1.752,0;

Duplicates DB08663

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08663.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08663.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08663.sdf

Formula	C₁₉H₁₈O₄
MW	310.35
InChIKey	CCPGCKQLIHGSCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.0491
PSA	59.67
MR	90.066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.17512
PM7_Total_Energy_ev	-3756.99354
PM7_Electronic_Energy_ev	-27766.88725
PM7_Dipole_Debye	5.05689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	325.95
PM7_COSMO_Volue_cubic_ang	370.07
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.1669353312302837
OPENEYE_Name	4-hydroxy-7-methoxy-3-[(1~{S})-1-phenylpropyl]chromen-2-one
SMILES	c1ccc(cc1)C(c2c(c3ccc(cc3oc2=O)OC)O)CC
Canonical_SMILES	CC[C@H](c1c(=O)oc2c(c1O)ccc(c2)OC)c1ccccc1
InChI	1/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3
InChI_3D	1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,3,5,6,7,4,8,10,12,19,9,11,14,13,15,22,20,23,21/E:(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;d13;s14;;;s16;s10s14s18;d15;s11s15;s13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/rC:8.2409,-2.7716,0;7.3749,-3.2718,0;8.2464,-1.7715,0;.868,-.4978,0;6.5057,-2.7668,0;7.3773,-1.2666,0;;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.9847,-2.612,0;-.8705,2.5031,0;4.487,-1.7473,0;4.9893,-.8826,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5999,-1.5032,0;-.8675,1.5031,0;8.6732,-3.0227,0;7.3743,-3.7718,0;8.6805,-1.5233,0;.8677,-.9978,0;6.0728,-3.017,0;7.3801,-.7666,0;-.4327,-.2506,0;.8678,2.0138,0;3.5523,-2.3609,0;4.417,-2.8632,0;3.7335,-3.0444,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;2.1662,-1.752,0;
Duplicates	DB08663
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08663.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08663.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08663.sdf