CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42_p7 (75)

Formula C₁₉H₂₂NO₃

MW 312.39

InChIKey WUYQEGNOQLRQAQ-PMANEVDDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 2.67

logP 2.7215

PSA 39.97

MR 93.3467

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.36117

PM7_Total_Energy_ev -3694.31637

PM7_Electronic_Energy_ev -30036.82518

PM7_Dipole_Debye 15.7198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.336

PM7_LUMO_Energy_ev -3.951

PM7_COSMO_Area_square_ang 318.38

PM7_COSMO_Volue_cubic_ang 382.84

PM7_Electron_Affinity_ev 3.951

PM7_Ionization_Energy_ev 12.336

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -8.1435

PM7_Electronigativity_ev 8.1435

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 7.908955545617173

OPENEYE_Name (4~{R},5~{R})-10,11-dimethoxy-5-methyl-spiro[5-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one

SMILES c1c2c3c(c(c1OC)OC)C4(C=CC(=O)C=C4)CC3[NH+](CC2)C

Canonical_SMILES COc1c(OC)cc2c3c1[C@@]1(C=CC(=O)C=C1)C[C@H]3[N@@H+](CC2)C

InChI 1/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/fC19H22NO3/h20H/q+1

InChI_3D 1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:17,18,19,7,8,12,9,10,14,1,13,2,11,15,5,3,4,6,16,20,21,22,23/E:(4,5)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;s3s13;s4s9s10s13;;;;s14s15s17;d11;s5s18;s6s19;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;1,0,0;1.5,.866,0;2.468,3.9703,0;3.0032,2.323,0;1.5169,3.6613,0;2.0522,2.014,0;3.2111,3.3011,0;-1.6473,1.1968,0;.5,3.2709,0;-1.9563,2.1479,0;-.309,2.6831,0;1.309,2.6831,0;-2.7712,3.8184,0;1,-1.7321,0;3.75,0,0;-1.2872,2.891,0;4.1622,3.6102,0;1.5,-.866,0;3.25,.866,0;-.25,-.433,0;2.5719,4.4593,0;3.3748,1.9884,0;1.1454,3.9958,0;1.9482,1.5249,0;-1.6647,.6971,0;-2.1424,1.1272,0;.1654,3.6425,0;.8346,3.6425,0;-2.3978,1.9131,0;-2.2641,2.5419,0;-.413,3.1722,0;-3.0362,3.3944,0;-2.5063,4.2424,0;-3.1953,4.0833,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;4.183,.25,0;3.317,-.25,0;4,-.433,0;-1.0999,3.3546,0;

Duplicates ChEBI42_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI42_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI42_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI42_p7.sdf

Formula	C₁₉H₂₂NO₃
MW	312.39
InChIKey	WUYQEGNOQLRQAQ-PMANEVDDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	2.67
logP	2.7215
PSA	39.97
MR	93.3467
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.36117
PM7_Total_Energy_ev	-3694.31637
PM7_Electronic_Energy_ev	-30036.82518
PM7_Dipole_Debye	15.7198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.336
PM7_LUMO_Energy_ev	-3.951
PM7_COSMO_Area_square_ang	318.38
PM7_COSMO_Volue_cubic_ang	382.84
PM7_Electron_Affinity_ev	3.951
PM7_Ionization_Energy_ev	12.336
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-8.1435
PM7_Electronigativity_ev	8.1435
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	7.908955545617173
OPENEYE_Name	(4~{R},5~{R})-10,11-dimethoxy-5-methyl-spiro[5-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
SMILES	c1c2c3c(c(c1OC)OC)C4(C=CC(=O)C=C4)CC3[NH+](CC2)C
Canonical_SMILES	COc1c(OC)cc2c3c1[C@@]1(C=CC(=O)C=C1)C[C@H]3[N@@H+](CC2)C
InChI	1/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/fC19H22NO3/h20H/q+1
InChI_3D	1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:17,18,19,7,8,12,9,10,14,1,13,2,11,15,5,3,4,6,16,20,21,22,23/E:(4,5)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;s3s13;s4s9s10s13;;;;s14s15s17;d11;s5s18;s6s19;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;1,0,0;1.5,.866,0;2.468,3.9703,0;3.0032,2.323,0;1.5169,3.6613,0;2.0522,2.014,0;3.2111,3.3011,0;-1.6473,1.1968,0;.5,3.2709,0;-1.9563,2.1479,0;-.309,2.6831,0;1.309,2.6831,0;-2.7712,3.8184,0;1,-1.7321,0;3.75,0,0;-1.2872,2.891,0;4.1622,3.6102,0;1.5,-.866,0;3.25,.866,0;-.25,-.433,0;2.5719,4.4593,0;3.3748,1.9884,0;1.1454,3.9958,0;1.9482,1.5249,0;-1.6647,.6971,0;-2.1424,1.1272,0;.1654,3.6425,0;.8346,3.6425,0;-2.3978,1.9131,0;-2.2641,2.5419,0;-.413,3.1722,0;-3.0362,3.3944,0;-2.5063,4.2424,0;-3.1953,4.0833,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;4.183,.25,0;3.317,-.25,0;4,-.433,0;-1.0999,3.3546,0;
Duplicates	ChEBI42_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI42_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI42_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI42_p7.sdf