CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191570_p7 (105359)

Formula C₃₆H₃₈N₂O₇

MW 610.71

InChIKey JQGBUIZIHWUPHT-SEXNTGTENA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 10

Number_Bonds 92

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.89

logP 3.0023

PSA 103.33

MR 173.316

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.25967

PM7_Total_Energy_ev -7356.30105

PM7_Electronic_Energy_ev -86769.47735

PM7_Dipole_Debye 22.098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.668

PM7_LUMO_Energy_ev -6.845

PM7_COSMO_Area_square_ang 518.63

PM7_COSMO_Volue_cubic_ang 699.85

PM7_Electron_Affinity_ev 6.845

PM7_Ionization_Energy_ev 12.668

PM7_Energy_Gap_ev 5.823

PM7_Global_Hardness_ev 2.9115

PM7_Global_Softness_ev 0.34346556757685043

PM7_Chemical_Potential_ev -9.7565

PM7_Electronigativity_ev 9.7565

PM7_Back_Donation_Energy_ev -0.727875

PM7_Electrophilicity_ev 16.34712214494247

OPENEYE_Name (3~{S},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-6-[(2~{S},3~{R},4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-2-yl]-4~{a},9-dihydroxy-3-methyl-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

SMILES c1cc(c2c3c1CC4C5=CC=C(C(C35CC([NH+]4C)C6=CC7(C8Cc9ccc(c1c9C7(CC[NH+]8C)C(C6=O)O1)O)O)O2)OC)OC

Canonical_SMILES COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+]([C@@H](C3)C2=C[C@@]3(O)[C@H]4Cc5c6[C@]3([C@H](C2=O)Oc6c(O)cc5)CC[N@@H+]4C)C)ccc1OC

InChI 1/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/p+2/fC36H38N2O7/h37-38H/q+2

InChI_3D 1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/p+2/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1

AuxInfo 1/1/N:33,34,35,36,2,1,13,4,3,14,22,24,20,21,15,23,5,6,16,17,26,25,12,11,18,29,7,8,19,10,9,27,28,30,31,32,37,38,42,39,43,44,45,41,40/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;;s13;;d15;d13;d14;s16;s5;s6;;;s22;s16s23;s17s20;s18;s19;s21;s7s17s23s27;s8s22s28;s15s29s31;;;;;s24s29s33;s25s26s34;d19;s9s27;s10s28;s12;s32;s11s35;s18s36;s1;s2;s3;s4;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s42;s43;s37;s38;/rC:.8648,-.5226,0;7.029,-7.436,0;;6.8626,-8.4327,0;.8474,-1.5281,0;6.2545,-6.7946,0;-.0369,-2.0184,0;5.3066,-7.1466,0;-.9039,-1.5034,0;5.133,-8.1399,0;-.8842,-.4903,0;5.9148,-8.7846,0;.826,-4.5359,0;-.0423,-5.0338,0;3.9575,-4.8526,0;3.0143,-5.1875,0;.8239,-3.5335,0;-.9106,-4.5359,0;2.8269,-6.1707,0;1.7083,-2.0368,0;6.4288,-5.8099,0;3.7718,-5.8497,0;-.0518,-4.0277,0;4.8877,-4.5174,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;3.5905,-6.8257,0;5.6575,-5.1653,0;-.0423,-3.0217,0;4.5415,-6.4975,0;4.717,-5.5068,0;6.8314,-4.174,0;3.2121,-2.7963,0;-2.616,-.4585,0;-1.7744,-6.0372,0;5.8314,-4.1744,0;2.5608,-3.5551,0;1.8831,-6.5011,0;-1.7134,-2.5237,0;3.8315,-8.0901,0;5.7486,-9.7707,0;5.4826,-6.1502,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;7.4975,-7.2614,0;.0093,.4999,0;7.2481,-8.7511,0;1.2589,-4.7861,0;-.0423,-5.5338,0;4.0495,-4.3611,0;1.8845,-1.5689,0;2.1996,-2.1295,0;6.8987,-5.9809,0;6.6784,-5.3767,0;3.3887,-5.5284,0;3.4501,-6.2325,0;-.0573,-4.5277,0;-.5518,-4.0226,0;4.8877,-4.0174,0;4.4178,-4.3466,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.1579,-7.0764,0;5.5709,-5.6577,0;6.8313,-3.674,0;6.8316,-4.674,0;7.3314,-4.1739,0;3.5915,-3.122,0;3.5378,-2.4169,0;2.8327,-2.4706,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;5.28,-9.9452,0;5.3954,-6.6425,0;5.7446,-3.682,0;2.878,-3.9416,0;

Duplicates ChEBI191570_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p7.sdf

Formula	C₃₆H₃₈N₂O₇
MW	610.71
InChIKey	JQGBUIZIHWUPHT-SEXNTGTENA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	10
Number_Bonds	92
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.89
logP	3.0023
PSA	103.33
MR	173.316
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.25967
PM7_Total_Energy_ev	-7356.30105
PM7_Electronic_Energy_ev	-86769.47735
PM7_Dipole_Debye	22.098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.668
PM7_LUMO_Energy_ev	-6.845
PM7_COSMO_Area_square_ang	518.63
PM7_COSMO_Volue_cubic_ang	699.85
PM7_Electron_Affinity_ev	6.845
PM7_Ionization_Energy_ev	12.668
PM7_Energy_Gap_ev	5.823
PM7_Global_Hardness_ev	2.9115
PM7_Global_Softness_ev	0.34346556757685043
PM7_Chemical_Potential_ev	-9.7565
PM7_Electronigativity_ev	9.7565
PM7_Back_Donation_Energy_ev	-0.727875
PM7_Electrophilicity_ev	16.34712214494247
OPENEYE_Name	(3~{S},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-6-[(2~{S},3~{R},4~{R},7~{a}~{R},12~{b}~{S})-7,9-dimethoxy-3-methyl-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-2-yl]-4~{a},9-dihydroxy-3-methyl-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5=CC=C(C(C35CC([NH+]4C)C6=CC7(C8Cc9ccc(c1c9C7(CC[NH+]8C)C(C6=O)O1)O)O)O2)OC)OC
Canonical_SMILES	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+]([C@@H](C3)C2=C[C@@]3(O)[C@H]4Cc5c6[C@]3([C@H](C2=O)Oc6c(O)cc5)CC[N@@H+]4C)C)ccc1OC
InChI	1/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/p+2/fC36H38N2O7/h37-38H/q+2
InChI_3D	1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/p+2/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1
AuxInfo	1/1/N:33,34,35,36,2,1,13,4,3,14,22,24,20,21,15,23,5,6,16,17,26,25,12,11,18,29,7,8,19,10,9,27,28,30,31,32,37,38,42,39,43,44,45,41,40/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;;s13;;d15;d13;d14;s16;s5;s6;;;s22;s16s23;s17s20;s18;s19;s21;s7s17s23s27;s8s22s28;s15s29s31;;;;;s24s29s33;s25s26s34;d19;s9s27;s10s28;s12;s32;s11s35;s18s36;s1;s2;s3;s4;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s42;s43;s37;s38;/rC:.8648,-.5226,0;7.029,-7.436,0;;6.8626,-8.4327,0;.8474,-1.5281,0;6.2545,-6.7946,0;-.0369,-2.0184,0;5.3066,-7.1466,0;-.9039,-1.5034,0;5.133,-8.1399,0;-.8842,-.4903,0;5.9148,-8.7846,0;.826,-4.5359,0;-.0423,-5.0338,0;3.9575,-4.8526,0;3.0143,-5.1875,0;.8239,-3.5335,0;-.9106,-4.5359,0;2.8269,-6.1707,0;1.7083,-2.0368,0;6.4288,-5.8099,0;3.7718,-5.8497,0;-.0518,-4.0277,0;4.8877,-4.5174,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;3.5905,-6.8257,0;5.6575,-5.1653,0;-.0423,-3.0217,0;4.5415,-6.4975,0;4.717,-5.5068,0;6.8314,-4.174,0;3.2121,-2.7963,0;-2.616,-.4585,0;-1.7744,-6.0372,0;5.8314,-4.1744,0;2.5608,-3.5551,0;1.8831,-6.5011,0;-1.7134,-2.5237,0;3.8315,-8.0901,0;5.7486,-9.7707,0;5.4826,-6.1502,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;7.4975,-7.2614,0;.0093,.4999,0;7.2481,-8.7511,0;1.2589,-4.7861,0;-.0423,-5.5338,0;4.0495,-4.3611,0;1.8845,-1.5689,0;2.1996,-2.1295,0;6.8987,-5.9809,0;6.6784,-5.3767,0;3.3887,-5.5284,0;3.4501,-6.2325,0;-.0573,-4.5277,0;-.5518,-4.0226,0;4.8877,-4.0174,0;4.4178,-4.3466,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.1579,-7.0764,0;5.5709,-5.6577,0;6.8313,-3.674,0;6.8316,-4.674,0;7.3314,-4.1739,0;3.5915,-3.122,0;3.5378,-2.4169,0;2.8327,-2.4706,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;-1.2744,-6.0364,0;-2.2744,-6.0379,0;-1.7737,-6.5372,0;5.28,-9.9452,0;5.3954,-6.6425,0;5.7446,-3.682,0;2.878,-3.9416,0;
Duplicates	ChEBI191570_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p7.sdf