CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6705_p7 (2993)

Formula C₁₈H₁₈NO₃

MW 296.35

InChIKey NMVDXQMYKKNYFO-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 0

Unbranched_Chain 1

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 2.46

logP 2.433

PSA 39.97

MR 86.4257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.99917

PM7_Total_Energy_ev -3517.30828

PM7_Electronic_Energy_ev -27033.53929

PM7_Dipole_Debye 15.24028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.989

PM7_LUMO_Energy_ev -4.001

PM7_COSMO_Area_square_ang 295.74

PM7_COSMO_Volue_cubic_ang 344.9

PM7_Electron_Affinity_ev 4.001

PM7_Ionization_Energy_ev 11.989

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -7.995

PM7_Electronigativity_ev 7.995

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 8.002006134201302

OPENEYE_Name (11~{S},12~{S})-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one

SMILES c1c2c3c(c4c1OCO4)C5(C=CC(=O)C=C5)CC3[NH+](CC2)C

Canonical_SMILES O=C1C=C[C@]2(C=C1)C[C@H]1c3c2c2OCOc2cc3CC[N@@H+]1C

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

InChI_3D 1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:18,7,8,12,9,10,14,1,13,15,2,11,16,5,3,4,6,17,19,20,21,22/E:(2,3)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;;s3s13;s4s9s10s13;;s14s16s18;d11;s5s15;s6s15;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;3.0032,-2.323,0;2.468,-3.9703,0;2.0522,-2.014,0;1.5169,-3.6613,0;3.2111,-3.3011,0;-1.6473,-1.1968,0;.5,-3.2709,0;-1.9563,-2.1479,0;2.5827,.3364,0;-.309,-2.6831,0;1.309,-2.6831,0;-2.7712,-3.8184,0;-1.2872,-2.891,0;4.1622,-3.6102,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;3.3748,-1.9884,0;2.5719,-4.4593,0;1.9482,-1.5249,0;1.1454,-3.9958,0;-2.1424,-1.1272,0;-1.6647,-.6971,0;.8346,-3.6425,0;.1654,-3.6425,0;-2.2641,-2.5419,0;-2.3978,-1.9131,0;2.7372,.8119,0;3.0717,.2325,0;-.6436,-2.3115,0;-2.5063,-4.2424,0;-3.1953,-4.0833,0;-3.0362,-3.3944,0;-1.0999,-3.3546,0;

Duplicates ChEBI6705_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p7.sdf

Formula	C₁₈H₁₈NO₃
MW	296.35
InChIKey	NMVDXQMYKKNYFO-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	0
Unbranched_Chain	1
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	2.46
logP	2.433
PSA	39.97
MR	86.4257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.99917
PM7_Total_Energy_ev	-3517.30828
PM7_Electronic_Energy_ev	-27033.53929
PM7_Dipole_Debye	15.24028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.989
PM7_LUMO_Energy_ev	-4.001
PM7_COSMO_Area_square_ang	295.74
PM7_COSMO_Volue_cubic_ang	344.9
PM7_Electron_Affinity_ev	4.001
PM7_Ionization_Energy_ev	11.989
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-7.995
PM7_Electronigativity_ev	7.995
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	8.002006134201302
OPENEYE_Name	(11~{S},12~{S})-11-methylspiro[3,5-dioxa-11-azoniatetracyclo[6.6.1.0^{2,6}.0^{12,15}]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexa-2,5-diene]-1'-one
SMILES	c1c2c3c(c4c1OCO4)C5(C=CC(=O)C=C5)CC3[NH+](CC2)C
Canonical_SMILES	O=C1C=C[C@]2(C=C1)C[C@H]1c3c2c2OCOc2cc3CC[N@@H+]1C
InChI	1/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/p+1/fC18H18NO3/h19H/q+1
InChI_3D	1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:18,7,8,12,9,10,14,1,13,15,2,11,16,5,3,4,6,17,19,20,21,22/E:(2,3)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;;;d7;d8;s7s8;s2;;s12;;s3s13;s4s9s10s13;;s14s16s18;d11;s5s15;s6s15;s1;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;3.0032,-2.323,0;2.468,-3.9703,0;2.0522,-2.014,0;1.5169,-3.6613,0;3.2111,-3.3011,0;-1.6473,-1.1968,0;.5,-3.2709,0;-1.9563,-2.1479,0;2.5827,.3364,0;-.309,-2.6831,0;1.309,-2.6831,0;-2.7712,-3.8184,0;-1.2872,-2.891,0;4.1622,-3.6102,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;3.3748,-1.9884,0;2.5719,-4.4593,0;1.9482,-1.5249,0;1.1454,-3.9958,0;-2.1424,-1.1272,0;-1.6647,-.6971,0;.8346,-3.6425,0;.1654,-3.6425,0;-2.2641,-2.5419,0;-2.3978,-1.9131,0;2.7372,.8119,0;3.0717,.2325,0;-.6436,-2.3115,0;-2.5063,-4.2424,0;-3.1953,-4.0833,0;-3.0362,-3.3944,0;-1.0999,-3.3546,0;
Duplicates	ChEBI6705_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6705_p7.sdf