CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13579_p7 (11343)

Formula C₂₀H₂₂NO₃

MW 324.4

InChIKey PYSOHOOUXFWCFF-XBHAELTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.0928

PSA 43.88

MR 101.143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.41482

PM7_Total_Energy_ev -3819.11765

PM7_Electronic_Energy_ev -30867.72936

PM7_Dipole_Debye 11.2406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.113

PM7_LUMO_Energy_ev -3.731

PM7_COSMO_Area_square_ang 337.58

PM7_COSMO_Volue_cubic_ang 392.8

PM7_Electron_Affinity_ev 3.731

PM7_Ionization_Energy_ev 12.113

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -7.922

PM7_Electronigativity_ev 7.922

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 7.487244571701265

OPENEYE_Name 3-methoxy-4-(piperidin-1-ium-1-ylmethyl)xanthen-9-one

SMILES c1ccc2c(c1)c(=O)c3ccc(c(c3o2)C[NH+]4CCCCC4)OC

Canonical_SMILES COc1ccc2c(c1C[NH+]1CCCCC1)oc1c(c2=O)cccc1

InChI 1/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3/p+1/fC20H22NO3/h21H/q+1

InChI_3D 1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3/p+1

AuxInfo 1/1/N:19,14,1,2,15,16,3,5,4,6,17,18,20,7,8,9,12,10,13,11,21,22,24,23/E:(5,6)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;d8s9;s6d9;s7s8;;s14;s14;s15;s16;;s9;s17s18s20;d13;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-6.0617,2.4638,0;-5.413,1.6954,0;-5.7262,3.4118,0;-3.073,5.6537,0;-4.4288,1.875,0;-2.0784,5.8303,0;-4.7354,3.5836,0;-3.409,4.7062,0;-1.7718,4.1135,0;-4.0856,2.8159,0;-2.7585,3.9361,0;-1.4278,5.0603,0;-4.401,4.529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1031,6.1762,0;-1.1275,3.3488,0;0,2.0104,0;-5.0481,5.2914,0;-3.1016,2.9938,0;-.4433,5.2359,0;-6.5536,2.3741,0;-5.5819,1.2248,0;-6.0488,3.7939,0;-3.3962,6.0352,0;-4.1064,1.4928,0;-1.9085,6.3006,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5733,6.3463,0;.367,6.0061,0;.0669,6.6464,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB13579_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p7.sdf

Formula	C₂₀H₂₂NO₃
MW	324.4
InChIKey	PYSOHOOUXFWCFF-XBHAELTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.0928
PSA	43.88
MR	101.143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.41482
PM7_Total_Energy_ev	-3819.11765
PM7_Electronic_Energy_ev	-30867.72936
PM7_Dipole_Debye	11.2406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.113
PM7_LUMO_Energy_ev	-3.731
PM7_COSMO_Area_square_ang	337.58
PM7_COSMO_Volue_cubic_ang	392.8
PM7_Electron_Affinity_ev	3.731
PM7_Ionization_Energy_ev	12.113
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-7.922
PM7_Electronigativity_ev	7.922
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	7.487244571701265
OPENEYE_Name	3-methoxy-4-(piperidin-1-ium-1-ylmethyl)xanthen-9-one
SMILES	c1ccc2c(c1)c(=O)c3ccc(c(c3o2)C[NH+]4CCCCC4)OC
Canonical_SMILES	COc1ccc2c(c1C[NH+]1CCCCC1)oc1c(c2=O)cccc1
InChI	1/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3/p+1/fC20H22NO3/h21H/q+1
InChI_3D	1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3/p+1
AuxInfo	1/1/N:19,14,1,2,15,16,3,5,4,6,17,18,20,7,8,9,12,10,13,11,21,22,24,23/E:(5,6)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;d8s9;s6d9;s7s8;;s14;s14;s15;s16;;s9;s17s18s20;d13;s10s11;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-6.0617,2.4638,0;-5.413,1.6954,0;-5.7262,3.4118,0;-3.073,5.6537,0;-4.4288,1.875,0;-2.0784,5.8303,0;-4.7354,3.5836,0;-3.409,4.7062,0;-1.7718,4.1135,0;-4.0856,2.8159,0;-2.7585,3.9361,0;-1.4278,5.0603,0;-4.401,4.529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1031,6.1762,0;-1.1275,3.3488,0;0,2.0104,0;-5.0481,5.2914,0;-3.1016,2.9938,0;-.4433,5.2359,0;-6.5536,2.3741,0;-5.5819,1.2248,0;-6.0488,3.7939,0;-3.3962,6.0352,0;-4.1064,1.4928,0;-1.9085,6.3006,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5733,6.3463,0;.367,6.0061,0;.0669,6.6464,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB13579_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13579_p7.sdf