CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2610_p7 (692)

Formula C₂₃H₃₀NO₆

MW 416.49

InChIKey NGGOLDIRUNJLSH-WVBRWMJQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.8186

PSA 59.82

MR 116.739

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.45271

PM7_Total_Energy_ev -5178.97492

PM7_Electronic_Energy_ev -47226.67079

PM7_Dipole_Debye 9.7933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.641

PM7_LUMO_Energy_ev -3.837

PM7_COSMO_Area_square_ang 412.97

PM7_COSMO_Volue_cubic_ang 501.67

PM7_Electron_Affinity_ev 3.837

PM7_Ionization_Energy_ev 11.641

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -7.739

PM7_Electronigativity_ev 7.739

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 7.674541389031266

OPENEYE_Name (1~{S},10~{S},11~{R},18~{S})-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azoniatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,12(17),13,15-hexaene

SMILES c1cc(c(c2c1C3C(c4cc(c(cc4CC[NH+]3C)OC)OC)OC2OC)OC)OC

Canonical_SMILES COc1cc2CC[N@@H+]([C@H]3[C@H](c2cc1OC)O[C@H](OC)c1c3ccc(c1OC)OC)C

InChI 1/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/p+1/fC23H30NO6/h24H/q+1

InChI_3D 1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/p+1/t20-,21+,23+/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,23,1,2,13,14,3,4,6,5,7,9,10,11,8,15,16,12,17,24,26,27,28,29,30,25/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;s5;s7s15;s8;;;;;;;s14s15s18;s16s17;s9s19;s10s20;s11s21;s12s22;s17s23;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;-.5,-.866,0;3.634,3.303,0;4.0791,1.3531,0;1,0,0;2.901,2.6228,0;3.1235,1.6479,0;1.5,-.866,0;0,-1.7321,0;4.5896,3.0082,0;4.8121,2.0333,0;1,-1.7321,0;2,3.0567,0;1.099,2.6228,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.7002,2.4072,0;-1.5,-2.5981,0;5.1001,4.6633,0;6.5007,2.4187,0;2.875,-3.2476,0;4.3794,-1.5501,0;.8765,1.6479,0;3,0,0;-.5,-2.5981,0;5.3226,3.6884,0;5.7677,1.7385,0;1.875,-3.2476,0;3.4397,-1.208,0;-.25,.433,0;-1,-.866,0;3.5228,3.7904,0;4.1903,.8656,0;1.6883,3.4476,0;2.3117,3.4476,0;.599,2.6228,0;.9878,3.1102,0;1.7169,1.3165,0;2.25,.433,0;2.4132,-1.3584,0;-.4832,2.8576,0;-.9171,1.9567,0;-1.1507,2.6241,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;4.6127,4.552,0;5.5876,4.7746,0;4.9889,5.1508,0;6.8408,2.0522,0;6.1607,2.7852,0;6.8673,2.7588,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;4.5504,-1.0802,0;4.2084,-2.0199,0;4.8492,-1.7211,0;.5648,1.2569,0;

Duplicates ChEBI2610_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2610_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2610_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2610_p7.sdf

Formula	C₂₃H₃₀NO₆
MW	416.49
InChIKey	NGGOLDIRUNJLSH-WVBRWMJQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.8186
PSA	59.82
MR	116.739
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.45271
PM7_Total_Energy_ev	-5178.97492
PM7_Electronic_Energy_ev	-47226.67079
PM7_Dipole_Debye	9.7933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.641
PM7_LUMO_Energy_ev	-3.837
PM7_COSMO_Area_square_ang	412.97
PM7_COSMO_Volue_cubic_ang	501.67
PM7_Electron_Affinity_ev	3.837
PM7_Ionization_Energy_ev	11.641
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-7.739
PM7_Electronigativity_ev	7.739
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	7.674541389031266
OPENEYE_Name	(1~{S},10~{S},11~{R},18~{S})-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azoniatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,12(17),13,15-hexaene
SMILES	c1cc(c(c2c1C3C(c4cc(c(cc4CC[NH+]3C)OC)OC)OC2OC)OC)OC
Canonical_SMILES	COc1cc2CC[N@@H+]([C@H]3[C@H](c2cc1OC)O[C@H](OC)c1c3ccc(c1OC)OC)C
InChI	1/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/p+1/fC23H30NO6/h24H/q+1
InChI_3D	1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/p+1/t20-,21+,23+/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,23,1,2,13,14,3,4,6,5,7,9,10,11,8,15,16,12,17,24,26,27,28,29,30,25/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;s5;s7s15;s8;;;;;;;s14s15s18;s16s17;s9s19;s10s20;s11s21;s12s22;s17s23;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;-.5,-.866,0;3.634,3.303,0;4.0791,1.3531,0;1,0,0;2.901,2.6228,0;3.1235,1.6479,0;1.5,-.866,0;0,-1.7321,0;4.5896,3.0082,0;4.8121,2.0333,0;1,-1.7321,0;2,3.0567,0;1.099,2.6228,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.7002,2.4072,0;-1.5,-2.5981,0;5.1001,4.6633,0;6.5007,2.4187,0;2.875,-3.2476,0;4.3794,-1.5501,0;.8765,1.6479,0;3,0,0;-.5,-2.5981,0;5.3226,3.6884,0;5.7677,1.7385,0;1.875,-3.2476,0;3.4397,-1.208,0;-.25,.433,0;-1,-.866,0;3.5228,3.7904,0;4.1903,.8656,0;1.6883,3.4476,0;2.3117,3.4476,0;.599,2.6228,0;.9878,3.1102,0;1.7169,1.3165,0;2.25,.433,0;2.4132,-1.3584,0;-.4832,2.8576,0;-.9171,1.9567,0;-1.1507,2.6241,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;4.6127,4.552,0;5.5876,4.7746,0;4.9889,5.1508,0;6.8408,2.0522,0;6.1607,2.7852,0;6.8673,2.7588,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;4.5504,-1.0802,0;4.2084,-2.0199,0;4.8492,-1.7211,0;.5648,1.2569,0;
Duplicates	ChEBI2610_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2610_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2610_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2610_p7.sdf