CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3955_p7 (1597)

Formula C₁₈H₁₈NO₄

MW 312.34

InChIKey RUNKBNVIYGVBMW-UKFJULMZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.1504

PSA 52.36

MR 89.1017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.40184

PM7_Total_Energy_ev -3813.14252

PM7_Electronic_Energy_ev -29164.41021

PM7_Dipole_Debye 13.48023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.206

PM7_LUMO_Energy_ev -3.792

PM7_COSMO_Area_square_ang 305.23

PM7_COSMO_Volue_cubic_ang 351.77

PM7_Electron_Affinity_ev 3.792

PM7_Ionization_Energy_ev 11.206

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -7.499

PM7_Electronigativity_ev 7.499

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 7.584974507688157

OPENEYE_Name (13~{S},14~{S})-14-methyl-2,6,8-trioxa-14-azoniapentacyclo[11.7.1.0^{3,11}.0^{5,9}.0^{17,21}]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol

SMILES c1cc(c2c3c1CC[NH+](C3Cc4cc5c(cc4O2)OCO5)C)O

Canonical_SMILES Oc1ccc2c3c1Oc1cc4OCOc4cc1C[C@@H]3[N@H+](CC2)C

InChI 1/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/p+1/fC18H18NO4/h19H/q+1

InChI_3D 1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:18,1,2,13,15,14,3,4,16,5,6,17,12,9,8,10,7,11,19,23,21,22,20/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;s3;d4s6;s4d8;s7;s2d11;s5;s6;s13;;s7s14;;s15s17s18;s9s11;s8s16;s10s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;s19;/rC:;-.5,-.866,0;3.7272,-3.1861,0;1.9253,-4.0539,0;1,0,0;2.901,-2.6228,0;1.5,-.866,0;3.6525,-4.1833,0;2,-3.0567,0;2.7515,-4.6172,0;1,-1.7321,0;0,-1.7321,0;1.5,.866,0;3.1235,-1.6479,0;2.5,.866,0;3.8697,-5.7867,0;2.5,-.866,0;4.3406,1.1249,0;3,0,0;1.099,-2.6228,0;4.3435,-4.9061,0;2.8857,-5.6081,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.1777,-2.9692,0;1.4748,-4.2708,0;1.0302,1.037,0;1.5868,1.3584,0;3.4352,-1.2569,0;3.574,-1.8648,0;2.4132,1.3584,0;2.9698,1.037,0;4.3323,-5.9763,0;3.7295,-6.2666,0;2.2831,-1.3165,0;4.0192,1.5079,0;4.662,.7419,0;4.7236,1.4463,0;-.25,-3.0311,0;3.383,-.3214,0;

Duplicates ChEBI3955_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3955_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3955_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3955_p7.sdf

Formula	C₁₈H₁₈NO₄
MW	312.34
InChIKey	RUNKBNVIYGVBMW-UKFJULMZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.1504
PSA	52.36
MR	89.1017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.40184
PM7_Total_Energy_ev	-3813.14252
PM7_Electronic_Energy_ev	-29164.41021
PM7_Dipole_Debye	13.48023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.206
PM7_LUMO_Energy_ev	-3.792
PM7_COSMO_Area_square_ang	305.23
PM7_COSMO_Volue_cubic_ang	351.77
PM7_Electron_Affinity_ev	3.792
PM7_Ionization_Energy_ev	11.206
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-7.499
PM7_Electronigativity_ev	7.499
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	7.584974507688157
OPENEYE_Name	(13~{S},14~{S})-14-methyl-2,6,8-trioxa-14-azoniapentacyclo[11.7.1.0^{3,11}.0^{5,9}.0^{17,21}]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol
SMILES	c1cc(c2c3c1CC[NH+](C3Cc4cc5c(cc4O2)OCO5)C)O
Canonical_SMILES	Oc1ccc2c3c1Oc1cc4OCOc4cc1C[C@@H]3[N@H+](CC2)C
InChI	1/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/p+1/fC18H18NO4/h19H/q+1
InChI_3D	1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:18,1,2,13,15,14,3,4,16,5,6,17,12,9,8,10,7,11,19,23,21,22,20/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;s3;d4s6;s4d8;s7;s2d11;s5;s6;s13;;s7s14;;s15s17s18;s9s11;s8s16;s10s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;s19;/rC:;-.5,-.866,0;3.7272,-3.1861,0;1.9253,-4.0539,0;1,0,0;2.901,-2.6228,0;1.5,-.866,0;3.6525,-4.1833,0;2,-3.0567,0;2.7515,-4.6172,0;1,-1.7321,0;0,-1.7321,0;1.5,.866,0;3.1235,-1.6479,0;2.5,.866,0;3.8697,-5.7867,0;2.5,-.866,0;4.3406,1.1249,0;3,0,0;1.099,-2.6228,0;4.3435,-4.9061,0;2.8857,-5.6081,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;4.1777,-2.9692,0;1.4748,-4.2708,0;1.0302,1.037,0;1.5868,1.3584,0;3.4352,-1.2569,0;3.574,-1.8648,0;2.4132,1.3584,0;2.9698,1.037,0;4.3323,-5.9763,0;3.7295,-6.2666,0;2.2831,-1.3165,0;4.0192,1.5079,0;4.662,.7419,0;4.7236,1.4463,0;-.25,-3.0311,0;3.383,-.3214,0;
Duplicates	ChEBI3955_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3955_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3955_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3955_p7.sdf