CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI14027_p7 (4867)

Formula C₂₂H₂₈NO₄

MW 370.47

InChIKey VRSRXLJTYQVOHC-GSPOWIDBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.0896

PSA 41.36

MR 109.762

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.32152

PM7_Total_Energy_ev -4440.19663

PM7_Electronic_Energy_ev -37999.21265

PM7_Dipole_Debye 4.56812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.217

PM7_LUMO_Energy_ev -3.122

PM7_COSMO_Area_square_ang 384.67

PM7_COSMO_Volue_cubic_ang 450.22

PM7_Electron_Affinity_ev 3.122

PM7_Ionization_Energy_ev 11.217

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -7.1695

PM7_Electronigativity_ev 7.1695

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 6.349812260654725

OPENEYE_Name (7~{S},13~{S},13~{a}~{R})-2,3,9,10-tetramethoxy-13-methyl-5,6,7,8,13,13~{a}-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium

SMILES c1cc(c(c2c1C(C3c4cc(c(cc4CC[NH+]3C2)OC)OC)C)OC)OC

Canonical_SMILES COc1cc2CC[N@@H+]3[C@@H](c2cc1OC)[C@@H](C)c1c(C3)c(OC)c(cc1)OC

InChI 1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/p+1/fC22H28NO4/h23H/q+1

InChI_3D 1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/p+1/t13-,21+/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,13,15,3,4,14,16,6,5,7,8,9,10,11,17,12,23,24,25,26,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s8;s13;s5;s7s16;s16;;;;;s14s15s17;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;;-.874,.5136,0;-5.2449,-2.9996,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-2.6308,-1.4988,0;-4.1446,-.2207,0;-6.9795,-4.0014,0;.8796,1.4921,0;-1.7269,2.0211,0;-4.3765,-5.2487,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;.8705,.4921,0;-.8652,1.5136,0;-5.243,-4.7496,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.1802,-.6061,0;-2.1983,-1.7498,0;-3.761,.1001,0;-4.5281,-.5414,0;-4.4653,.1629,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;-3.0673,-2.2531,0;

Duplicates ChEBI14027_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14027_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14027_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14027_p7.sdf

Formula	C₂₂H₂₈NO₄
MW	370.47
InChIKey	VRSRXLJTYQVOHC-GSPOWIDBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.0896
PSA	41.36
MR	109.762
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.32152
PM7_Total_Energy_ev	-4440.19663
PM7_Electronic_Energy_ev	-37999.21265
PM7_Dipole_Debye	4.56812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.217
PM7_LUMO_Energy_ev	-3.122
PM7_COSMO_Area_square_ang	384.67
PM7_COSMO_Volue_cubic_ang	450.22
PM7_Electron_Affinity_ev	3.122
PM7_Ionization_Energy_ev	11.217
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-7.1695
PM7_Electronigativity_ev	7.1695
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	6.349812260654725
OPENEYE_Name	(7~{S},13~{S},13~{a}~{R})-2,3,9,10-tetramethoxy-13-methyl-5,6,7,8,13,13~{a}-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILES	c1cc(c(c2c1C(C3c4cc(c(cc4CC[NH+]3C2)OC)OC)C)OC)OC
Canonical_SMILES	COc1cc2CC[N@@H+]3[C@@H](c2cc1OC)[C@@H](C)c1c(C3)c(OC)c(cc1)OC
InChI	1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/p+1/fC22H28NO4/h23H/q+1
InChI_3D	1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/p+1/t13-,21+/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,13,15,3,4,14,16,6,5,7,8,9,10,11,17,12,23,24,25,26,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s8;s13;s5;s7s16;s16;;;;;s14s15s17;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;;-.874,.5136,0;-5.2449,-2.9996,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-2.6308,-1.4988,0;-4.1446,-.2207,0;-6.9795,-4.0014,0;.8796,1.4921,0;-1.7269,2.0211,0;-4.3765,-5.2487,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;.8705,.4921,0;-.8652,1.5136,0;-5.243,-4.7496,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.1802,-.6061,0;-2.1983,-1.7498,0;-3.761,.1001,0;-4.5281,-.5414,0;-4.4653,.1629,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;-3.0673,-2.2531,0;
Duplicates	ChEBI14027_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14027_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14027_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/ChEBI14027_p7.sdf