CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10083_p7 (4636)

Formula C₁₈H₁₈NO₃

MW 296.35

InChIKey RFWCCZDSXIZJMF-ZBSYEVPWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.3768

PSA 44.3

MR 87.5894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.90197

PM7_Total_Energy_ev -3518.47015

PM7_Electronic_Energy_ev -26449.87722

PM7_Dipole_Debye 11.08719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.325

PM7_LUMO_Energy_ev -3.669

PM7_COSMO_Area_square_ang 300.26

PM7_COSMO_Volue_cubic_ang 337.13

PM7_Electron_Affinity_ev 3.669

PM7_Ionization_Energy_ev 11.325

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -7.497

PM7_Electronigativity_ev 7.497

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 7.341302115987461

OPENEYE_Name (12~{R})-16-methoxy-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaene

SMILES c1cc(cc2c1-c3c4c(cc5c3OCO5)CC[NH2+]C4C2)OC

Canonical_SMILES COc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1

InChI 1/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/p+1/fC18H18NO3/h19H/q+1

InChI_3D 1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:18,2,1,13,15,4,14,3,16,7,8,12,5,17,10,9,6,11,19,22,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;d3;s4d5;d6s7;s3;s6d10;s2d4;s7;s8;s13;;s9s14;;s15s17;s10s16;s11s16;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:;-.5,.866,0;2.5,-2.5981,0;1,1.7321,0;1,0,0;1.5,-.866,0;3,-1.7321,0;1.5,.866,0;2.5,-.866,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;4,-1.7321,0;2.5,.866,0;4.5,-.866,0;-.0827,-2.9345,0;3,0,0;-1.5,2.5981,0;4,0,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.75,-3.0311,0;1.25,2.1651,0;4.4698,-1.9031,0;3.9132,-2.2245,0;2.4132,1.3584,0;2.9698,1.037,0;4.883,-.5446,0;4.883,-1.1874,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.5,0,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;3.9132,.4924,0;4.4698,.171,0;

Duplicates ChEBI10083_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10083_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10083_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10083_p7.sdf

Formula	C₁₈H₁₈NO₃
MW	296.35
InChIKey	RFWCCZDSXIZJMF-ZBSYEVPWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.3768
PSA	44.3
MR	87.5894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.90197
PM7_Total_Energy_ev	-3518.47015
PM7_Electronic_Energy_ev	-26449.87722
PM7_Dipole_Debye	11.08719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.325
PM7_LUMO_Energy_ev	-3.669
PM7_COSMO_Area_square_ang	300.26
PM7_COSMO_Volue_cubic_ang	337.13
PM7_Electron_Affinity_ev	3.669
PM7_Ionization_Energy_ev	11.325
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-7.497
PM7_Electronigativity_ev	7.497
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	7.341302115987461
OPENEYE_Name	(12~{R})-16-methoxy-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaene
SMILES	c1cc(cc2c1-c3c4c(cc5c3OCO5)CC[NH2+]C4C2)OC
Canonical_SMILES	COc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1
InChI	1/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/p+1/fC18H18NO3/h19H/q+1
InChI_3D	1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:18,2,1,13,15,4,14,3,16,7,8,12,5,17,10,9,6,11,19,22,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;d3;s4d5;d6s7;s3;s6d10;s2d4;s7;s8;s13;;s9s14;;s15s17;s10s16;s11s16;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:;-.5,.866,0;2.5,-2.5981,0;1,1.7321,0;1,0,0;1.5,-.866,0;3,-1.7321,0;1.5,.866,0;2.5,-.866,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;4,-1.7321,0;2.5,.866,0;4.5,-.866,0;-.0827,-2.9345,0;3,0,0;-1.5,2.5981,0;4,0,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.75,-3.0311,0;1.25,2.1651,0;4.4698,-1.9031,0;3.9132,-2.2245,0;2.4132,1.3584,0;2.9698,1.037,0;4.883,-.5446,0;4.883,-1.1874,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.5,0,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;3.9132,.4924,0;4.4698,.171,0;
Duplicates	ChEBI10083_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10083_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10083_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10083_p7.sdf