CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5049_p7 (2119)

Formula C₄₀H₄₈N₂O₈

MW 684.83

InChIKey IBHSRCBKJMEBQB-AZGPXBHJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 104

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.12

logP 7.0641

PSA 93.72

MR 201.926

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.99668

PM7_Total_Energy_ev -8279.36895

PM7_Electronic_Energy_ev -98718.40955

PM7_Dipole_Debye 12.55651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.708

PM7_LUMO_Energy_ev -5.057

PM7_COSMO_Area_square_ang 640.06

PM7_COSMO_Volue_cubic_ang 819.7

PM7_Electron_Affinity_ev 5.057

PM7_Ionization_Energy_ev 12.708

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -8.8825

PM7_Electronigativity_ev 8.8825

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 10.312221441641615

OPENEYE_Name (6~{S},6~{a}~{S})-9-[6-[[(1~{S},2~{S})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1-ol

SMILES c1cc(c(c(c1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)Oc4cc5c(cc4OC)-c6c7c(cc(c6O)OC)CC[NH+](C7C5)C)OC)OC

Canonical_SMILES COc1cc2c(cc1Oc1c(ccc(c1OC)OC)C[C@@H]1[N@@H+](C)CCc3c1cc(OC)c(c3)OC)C[C@H]1c3c2c(O)c(OC)cc3CC[N@@H+]1C

InChI 1/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/p+2/fC40H48N2O8/h41-42H/q+2

InChI_3D 1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/p+2/t28-,29-/m0/s1

AuxInfo 1/1/N:33,32,34,36,38,35,37,39,1,2,26,27,29,28,40,25,5,6,4,7,3,11,12,15,10,13,8,31,30,16,19,21,17,18,20,14,9,22,23,24,42,41,43,45,47,49,46,48,50,44/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s8;d4s8;d5;d6;d7s11;d9s12;s1;s2;s3;s4d17;s5;s6;s7d19;s9d20;d15;d16s23;s10;s11;s12;s27;s26;s14s25;s13;;;;;;;;;s15s31;s28s30s32;s29s31s33;s22;s18s23;s16s34;s17s35;s19s36;s20s37;s21s38;s24s39;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s43;s41;s42;/rC:-1.7411,-3.7487,0;-.8784,-4.2544,0;.8727,1.5179,0;.8749,-.5054,0;-5.8058,-3.426,0;4.3484,2.5419,0;-3.8172,-3.0837,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;-5.4607,-2.4874,0;4.3547,1.5371,0;-4.4672,-2.312,0;3.4933,1.0293,0;-1.7403,-2.7486,0;-.006,-3.7551,0;.0014,1.0126,0;;-5.166,-4.1993,0;3.473,3.0368,0;-4.1717,-4.0282,0;2.604,2.5267,0;-.8678,-2.2493,0;.0037,-2.75,0;2.6248,-.4979,0;-6.1057,-1.7189,0;5.2458,1.0402,0;5.2552,.0208,0;-5.7637,-.7705,0;3.4985,.0102,0;-4.1186,-1.3681,0;5.511,-1.8259,0;-3.2562,.2823,0;.8499,-5.2609,0;-.865,2.5124,0;-6.499,-5.3053,0;4.3268,4.5438,0;-3.883,-5.736,0;1.7357,-2.7565,0;-3.2538,-1.8701,0;4.3788,-.4915,0;-4.7703,-.5952,0;1.7328,3.0176,0;-.8664,-.4993,0;.8566,-4.2609,0;-.8648,1.5124,0;-5.5132,-5.1371,0;3.4649,4.0368,0;-3.5343,-4.7987,0;.8716,-2.2533,0;-2.1751,-3.997,0;-.881,-4.7544,0;.8712,2.0179,0;.876,-1.0054,0;-6.2986,-3.5103,0;4.7795,2.7952,0;-3.3245,-2.9988,0;2.9473,-.88,0;2.3044,-.8817,0;-6.5392,-1.4698,0;-6.4267,-2.1023,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;-5.7642,-.2705,0;-6.2562,-.6847,0;3.9302,.2625,0;-3.7973,-.9851,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-3.0055,-.1503,0;-2.8236,.533,0;-3.5069,.7149,0;.3499,-5.2575,0;1.3499,-5.2642,0;.8466,-5.7609,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-6.5831,-4.8125,0;-6.4149,-5.7982,0;-6.9919,-5.3894,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-4.3516,-5.5617,0;-3.4143,-5.9103,0;-4.0573,-6.2046,0;1.4841,-3.1886,0;1.9874,-2.3245,0;2.1678,-3.0081,0;-3.0028,-1.4377,0;-3.5048,-2.3026,0;1.7275,3.5175,0;4.0595,-.8763,0;-4.9418,-.1255,0;

Duplicates ChEBI5049_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5049_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5049_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5049_p7.sdf

Formula	C₄₀H₄₈N₂O₈
MW	684.83
InChIKey	IBHSRCBKJMEBQB-AZGPXBHJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	104
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.12
logP	7.0641
PSA	93.72
MR	201.926
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.99668
PM7_Total_Energy_ev	-8279.36895
PM7_Electronic_Energy_ev	-98718.40955
PM7_Dipole_Debye	12.55651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.708
PM7_LUMO_Energy_ev	-5.057
PM7_COSMO_Area_square_ang	640.06
PM7_COSMO_Volue_cubic_ang	819.7
PM7_Electron_Affinity_ev	5.057
PM7_Ionization_Energy_ev	12.708
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-8.8825
PM7_Electronigativity_ev	8.8825
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	10.312221441641615
OPENEYE_Name	(6~{S},6~{a}~{S})-9-[6-[[(1~{S},2~{S})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1-ol
SMILES	c1cc(c(c(c1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)Oc4cc5c(cc4OC)-c6c7c(cc(c6O)OC)CC[NH+](C7C5)C)OC)OC
Canonical_SMILES	COc1cc2c(cc1Oc1c(ccc(c1OC)OC)C[C@@H]1[N@@H+](C)CCc3c1cc(OC)c(c3)OC)C[C@H]1c3c2c(O)c(OC)cc3CC[N@@H+]1C
InChI	1/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/p+2/fC40H48N2O8/h41-42H/q+2
InChI_3D	1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/p+2/t28-,29-/m0/s1
AuxInfo	1/1/N:33,32,34,36,38,35,37,39,1,2,26,27,29,28,40,25,5,6,4,7,3,11,12,15,10,13,8,31,30,16,19,21,17,18,20,14,9,22,23,24,42,41,43,45,47,49,46,48,50,44/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s8;d4s8;d5;d6;d7s11;d9s12;s1;s2;s3;s4d17;s5;s6;s7d19;s9d20;d15;d16s23;s10;s11;s12;s27;s26;s14s25;s13;;;;;;;;;s15s31;s28s30s32;s29s31s33;s22;s18s23;s16s34;s17s35;s19s36;s20s37;s21s38;s24s39;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s43;s41;s42;/rC:-1.7411,-3.7487,0;-.8784,-4.2544,0;.8727,1.5179,0;.8749,-.5054,0;-5.8058,-3.426,0;4.3484,2.5419,0;-3.8172,-3.0837,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;-5.4607,-2.4874,0;4.3547,1.5371,0;-4.4672,-2.312,0;3.4933,1.0293,0;-1.7403,-2.7486,0;-.006,-3.7551,0;.0014,1.0126,0;;-5.166,-4.1993,0;3.473,3.0368,0;-4.1717,-4.0282,0;2.604,2.5267,0;-.8678,-2.2493,0;.0037,-2.75,0;2.6248,-.4979,0;-6.1057,-1.7189,0;5.2458,1.0402,0;5.2552,.0208,0;-5.7637,-.7705,0;3.4985,.0102,0;-4.1186,-1.3681,0;5.511,-1.8259,0;-3.2562,.2823,0;.8499,-5.2609,0;-.865,2.5124,0;-6.499,-5.3053,0;4.3268,4.5438,0;-3.883,-5.736,0;1.7357,-2.7565,0;-3.2538,-1.8701,0;4.3788,-.4915,0;-4.7703,-.5952,0;1.7328,3.0176,0;-.8664,-.4993,0;.8566,-4.2609,0;-.8648,1.5124,0;-5.5132,-5.1371,0;3.4649,4.0368,0;-3.5343,-4.7987,0;.8716,-2.2533,0;-2.1751,-3.997,0;-.881,-4.7544,0;.8712,2.0179,0;.876,-1.0054,0;-6.2986,-3.5103,0;4.7795,2.7952,0;-3.3245,-2.9988,0;2.9473,-.88,0;2.3044,-.8817,0;-6.5392,-1.4698,0;-6.4267,-2.1023,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;-5.7642,-.2705,0;-6.2562,-.6847,0;3.9302,.2625,0;-3.7973,-.9851,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-3.0055,-.1503,0;-2.8236,.533,0;-3.5069,.7149,0;.3499,-5.2575,0;1.3499,-5.2642,0;.8466,-5.7609,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-6.5831,-4.8125,0;-6.4149,-5.7982,0;-6.9919,-5.3894,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-4.3516,-5.5617,0;-3.4143,-5.9103,0;-4.0573,-6.2046,0;1.4841,-3.1886,0;1.9874,-2.3245,0;2.1678,-3.0081,0;-3.0028,-1.4377,0;-3.5048,-2.3026,0;1.7275,3.5175,0;4.0595,-.8763,0;-4.9418,-.1255,0;
Duplicates	ChEBI5049_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5049_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5049_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5049_p7.sdf