CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30_p7 (62)

Formula C₁₈H₁₈NO₃

MW 296.35

InChIKey DYAAXURJUVSJEZ-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 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.0251

PSA 43.13

MR 88.0217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.4289

PM7_Total_Energy_ev -3518.72375

PM7_Electronic_Energy_ev -26795.35117

PM7_Dipole_Debye 12.30729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.609

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 295.9

PM7_COSMO_Volue_cubic_ang 338.06

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 11.609

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -7.7295

PM7_Electronigativity_ev 7.7295

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 7.700112160072174

OPENEYE_Name (11~{S},12~{S})-11-methyl-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-hexaen-17-ol

SMILES c1cc(cc-2c1CC3c4c2c5c(cc4CC[NH+]3C)OCO5)O

Canonical_SMILES C[N@H+]1CCc2c3[C@@H]1Cc1ccc(cc1c3c1c(c2)OCO1)O

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

InChI_3D 1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:18,1,2,14,15,13,4,3,16,7,8,12,5,17,10,9,6,11,19,22,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d5;d4;d6s8;s4;s6d10;s2d3;s7;s8;s14;;s9s13;;s15s17s18;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;s19;/rC:;-.5,-.866,0;1,-1.7321,0;4.5,-.866,0;1.5,-.866,0;2.5,-.866,0;1,0,0;4,0,0;3,0,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;1.5,.866,0;4.5,.866,0;4,1.7321,0;3.5,-3.2709,0;2.5,.866,0;3.3039,3.4555,0;3,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;4.883,1.1874,0;4.883,.5446,0;3.9132,2.2245,0;4.4698,1.9031,0;3.8346,-3.6425,0;3.1654,-3.6425,0;2.25,.433,0;3.7963,3.3686,0;2.8115,3.5423,0;3.3907,3.9479,0;-.25,-3.0311,0;2.5302,1.9031,0;

Duplicates ChEBI30_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p7.sdf

Formula	C₁₈H₁₈NO₃
MW	296.35
InChIKey	DYAAXURJUVSJEZ-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	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.0251
PSA	43.13
MR	88.0217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.4289
PM7_Total_Energy_ev	-3518.72375
PM7_Electronic_Energy_ev	-26795.35117
PM7_Dipole_Debye	12.30729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.609
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	295.9
PM7_COSMO_Volue_cubic_ang	338.06
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	11.609
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-7.7295
PM7_Electronigativity_ev	7.7295
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	7.700112160072174
OPENEYE_Name	(11~{S},12~{S})-11-methyl-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-hexaen-17-ol
SMILES	c1cc(cc-2c1CC3c4c2c5c(cc4CC[NH+]3C)OCO5)O
Canonical_SMILES	C[N@H+]1CCc2c3[C@@H]1Cc1ccc(cc1c3c1c(c2)OCO1)O
InChI	1/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/p+1/fC18H18NO3/h19H/q+1
InChI_3D	1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:18,1,2,14,15,13,4,3,16,7,8,12,5,17,10,9,6,11,19,22,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d5;d4;d6s8;s4;s6d10;s2d3;s7;s8;s14;;s9s13;;s15s17s18;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;s19;/rC:;-.5,-.866,0;1,-1.7321,0;4.5,-.866,0;1.5,-.866,0;2.5,-.866,0;1,0,0;4,0,0;3,0,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;1.5,.866,0;4.5,.866,0;4,1.7321,0;3.5,-3.2709,0;2.5,.866,0;3.3039,3.4555,0;3,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;4.883,1.1874,0;4.883,.5446,0;3.9132,2.2245,0;4.4698,1.9031,0;3.8346,-3.6425,0;3.1654,-3.6425,0;2.25,.433,0;3.7963,3.3686,0;2.8115,3.5423,0;3.3907,3.9479,0;-.25,-3.0311,0;2.5302,1.9031,0;
Duplicates	ChEBI30_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI30_p7.sdf