CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191570_p0 (105358)

Formula C₃₆H₃₆N₂O₇

MW 608.69

InChIKey JQGBUIZIHWUPHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 10

Number_Bonds 90

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.89

logP 2.5739

PSA 100.93

MR 171.391

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.59513

PM7_Total_Energy_ev -7343.37561

PM7_Electronic_Energy_ev -84769.5159

PM7_Dipole_Debye 8.81329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 522.78

PM7_COSMO_Volue_cubic_ang 689.87

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.349909269417778

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-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4~{a},9-dihydroxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

SMILES c1cc(c2c3c1CC4C5=CC=C(C(C35CC(N4C)C6=CC7(C8Cc9ccc(c1c9C7(CCN8C)C(C6=O)O1)O)O)O2)OC)OC

Canonical_SMILES COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N([C@@H](C3)C2=C[C@@]3(O)[C@H]4Cc5c6[C@]3([C@H](C2=O)Oc6c(O)cc5)CCN4C)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

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/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1

AuxInfo 1/0/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/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8648,-.5226,0;5.2786,-8.3247,0;;6.2383,-8.0086,0;.8474,-1.5281,0;4.5267,-7.6569,0;-.0369,-2.0184,0;4.7303,-6.6665,0;-.9039,-1.5034,0;5.6856,-6.3437,0;-.8842,-.4903,0;6.4418,-7.0182,0;.826,-4.5359,0;-.0423,-5.0338,0;2.2576,-5.6824,0;2.445,-4.6992,0;.8239,-3.5335,0;-.9106,-4.5359,0;3.3883,-4.3643,0;1.7083,-2.0368,0;3.5801,-7.9791,0;3.2149,-5.347,0;-.0518,-4.0277,0;2.068,-6.6527,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;4.1519,-5.0193,0;2.8255,-7.3149,0;-.0423,-3.0217,0;3.9723,-6.0092,0;3.0198,-6.3334,0;1.2132,-8.3895,0;4.3107,-3.5743,0;-2.616,-.4585,0;-1.7744,-6.0372,0;1.8726,-7.6377,0;2.5608,-3.5551,0;3.5711,-3.3811,0;-1.7134,-2.5237,0;5.4382,-5.065,0;7.3911,-6.7038,0;3.7723,-6.9921,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;5.1773,-8.8144,0;.0093,.4999,0;6.6116,-8.3411,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.7859,-5.8481,0;1.8845,-1.5689,0;2.1996,-2.1295,0;3.8205,-8.4175,0;3.1898,-8.2917,0;2.8389,-5.0173,0;3.5443,-4.9708,0;-.0573,-4.5277,0;-.5518,-4.0226,0;1.5738,-6.7289,0;1.8276,-6.2143,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;4.3338,-4.5535,0;2.7273,-7.8052,0;1.5892,-8.7192,0;.8373,-8.0598,0;.8836,-8.7654,0;4.3162,-3.0744,0;4.3052,-4.0743,0;4.8107,-3.5798,0;-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;7.4922,-6.2142,0;4.2456,-6.831,0;

Duplicates ChEBI191570_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p0.sdf

Formula	C₃₆H₃₆N₂O₇
MW	608.69
InChIKey	JQGBUIZIHWUPHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	10
Number_Bonds	90
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.89
logP	2.5739
PSA	100.93
MR	171.391
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.59513
PM7_Total_Energy_ev	-7343.37561
PM7_Electronic_Energy_ev	-84769.5159
PM7_Dipole_Debye	8.81329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	522.78
PM7_COSMO_Volue_cubic_ang	689.87
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.349909269417778
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-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4~{a},9-dihydroxy-3-methyl-2,4,7~{a},13-tetrahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc(c2c3c1CC4C5=CC=C(C(C35CC(N4C)C6=CC7(C8Cc9ccc(c1c9C7(CCN8C)C(C6=O)O1)O)O)O2)OC)OC
Canonical_SMILES	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N([C@@H](C3)C2=C[C@@]3(O)[C@H]4Cc5c6[C@]3([C@H](C2=O)Oc6c(O)cc5)CCN4C)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
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/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1
AuxInfo	1/0/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/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8648,-.5226,0;5.2786,-8.3247,0;;6.2383,-8.0086,0;.8474,-1.5281,0;4.5267,-7.6569,0;-.0369,-2.0184,0;4.7303,-6.6665,0;-.9039,-1.5034,0;5.6856,-6.3437,0;-.8842,-.4903,0;6.4418,-7.0182,0;.826,-4.5359,0;-.0423,-5.0338,0;2.2576,-5.6824,0;2.445,-4.6992,0;.8239,-3.5335,0;-.9106,-4.5359,0;3.3883,-4.3643,0;1.7083,-2.0368,0;3.5801,-7.9791,0;3.2149,-5.347,0;-.0518,-4.0277,0;2.068,-6.6527,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;4.1519,-5.0193,0;2.8255,-7.3149,0;-.0423,-3.0217,0;3.9723,-6.0092,0;3.0198,-6.3334,0;1.2132,-8.3895,0;4.3107,-3.5743,0;-2.616,-.4585,0;-1.7744,-6.0372,0;1.8726,-7.6377,0;2.5608,-3.5551,0;3.5711,-3.3811,0;-1.7134,-2.5237,0;5.4382,-5.065,0;7.3911,-6.7038,0;3.7723,-6.9921,0;-1.7409,.0255,0;-1.7759,-5.0372,0;1.3024,-.2807,0;5.1773,-8.8144,0;.0093,.4999,0;6.6116,-8.3411,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.7859,-5.8481,0;1.8845,-1.5689,0;2.1996,-2.1295,0;3.8205,-8.4175,0;3.1898,-8.2917,0;2.8389,-5.0173,0;3.5443,-4.9708,0;-.0573,-4.5277,0;-.5518,-4.0226,0;1.5738,-6.7289,0;1.8276,-6.2143,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;4.3338,-4.5535,0;2.7273,-7.8052,0;1.5892,-8.7192,0;.8373,-8.0598,0;.8836,-8.7654,0;4.3162,-3.0744,0;4.3052,-4.0743,0;4.8107,-3.5798,0;-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;7.4922,-6.2142,0;4.2456,-6.831,0;
Duplicates	ChEBI191570_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191570_p0.sdf