CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8208_s0_p7 (3667)

Formula C₄₅H₆₈N₃O₆

MW 747.05

InChIKey AFQDIEHIPKSXRL-NEHSUSKXNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 122

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.63

logP 10.1842

PSA 79.7

MR 234.274

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 315.24454

PM7_Total_Energy_ev -8751.03056

PM7_Electronic_Energy_ev -126605.14855

PM7_Dipole_Debye 4.03902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.22

PM7_LUMO_Energy_ev -7.298

PM7_COSMO_Area_square_ang 662.6

PM7_COSMO_Volue_cubic_ang 999.46

PM7_Electron_Affinity_ev 7.298

PM7_Ionization_Energy_ev 15.22

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -11.259

PM7_Electronigativity_ev 11.259

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 16.001651224438273

OPENEYE_Name (1~{R},2~{S})-1-isobutyl-8-[[(1~{R},2~{S})-1-isobutyl-8-[[(1~{R},2~{S})-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1c2c(cc(c1OC)Oc3c4c(cc(c3Oc5c6c(cc(c5O)OC)CC[NH+](C6CC(C)C)C)OC)CC[NH+](C4CC(C)C)C)C([NH+](CC2)C)CC(C)C

Canonical_SMILES COc1cc2CC[N@@H+]([C@@H](c2c(c1Oc1c(O)c(OC)cc2c1[C@@H](CC(C)C)[N@H+](CC2)C)Oc1cc2c(cc1OC)CC[N@@H+]([C@@H]2CC(C)C)C)CC(C)C)C

InChI 1/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3/fC45H68N3O6/h46-48H/q+3

InChI_3D 1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3/t33-,34-,35-/m1/s1

AuxInfo 1/1/N:28,29,30,31,32,33,34,35,36,37,38,39,19,20,21,22,23,24,40,41,42,1,2,3,4,43,44,45,5,6,7,8,25,26,27,12,11,13,14,9,10,17,18,15,16,46,47,48,49,52,53,54,50,51/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4s5;s6;s7;s4;s1d11;s2;s3;d9;d10;d13s15;d14s16;s5;s6;s7;s19;s20;s21;s8;s9;s10;;;;;;;;;;;;;s25;s26;s27;s28s29s40;s30s31s41;s32s33s42;s22s25s34;s23s26s35;s24s27s36;s17;s11s16;s15s18;s12s37;s13s38;s14s39;s1;s2;s3;s4;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;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;s41;s41;s42;s42;s43;s44;s45;s49;s46;s47;s48;/rC:.8707,-.4993,0;-5.8913,4.3669,0;-4.1249,-.3872,0;.8707,1.5185,0;1.7371,0,0;-5.0287,4.8727,0;-3.2578,-.8853,0;1.7414,1.0089,0;-4.1499,4.3771,0;-2.3834,-.382,0;0,1.0089,0;;-5.8883,3.3632,0;-4.1308,.6165,0;-4.1379,3.3683,0;-2.3804,.6268,0;-5.0116,2.8639,0;-3.2586,1.1235,0;2.6039,-.5053,0;-5.0389,5.8759,0;-3.2591,-1.8887,0;3.4805,-.0073,0;-4.1723,6.3912,0;-2.388,-2.3962,0;2.6125,1.5125,0;-3.2812,4.8849,0;-1.5103,-.882,0;2.0968,3.6883,0;.6882,3.814,0;-1.0579,4.6463,0;-1.6457,3.36,0;.2842,-2.2161,0;.6337,-.2469,0;4.0927,2.6424,0;-2.7131,7.5467,0;-.9185,-3.5387,0;-2.381,-.3785,0;-7.6204,3.3554,0;-6.514,.9809,0;1.9711,2.2797,0;-2.932,3.9478,0;-.5257,-1.0568,0;1.3296,3.0468,0;-1.9949,4.2971,0;.459,-1.2315,0;3.4848,1.0014,0;-3.2937,5.8958,0;-1.5138,-1.893,0;-5.0087,1.8639,0;-.8675,1.5063,0;-3.269,2.8735,0;-1.5143,-.8772,0;-6.7521,2.8593,0;-5.6502,1.4847,0;.8712,-.9993,0;-6.3256,4.6148,0;-4.5569,-.639,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;-5.2155,6.3437,0;-5.5303,5.7837,0;-3.4315,-2.358,0;-3.7513,-1.8008,0;3.9733,.077,0;3.6487,-.4782,0;-3.8552,6.7778,0;-4.4983,6.7704,0;-2.0674,-2.78,0;-2.7106,-2.7783,0;2.9355,1.8942,0;-2.7897,4.9766,0;-1.3398,-.412,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;-1.2325,5.1148,0;-.8833,4.1778,0;-.5894,4.8209,0;-1.1772,3.5346,0;-2.1142,3.1854,0;-1.4711,2.8915,0;-.2081,-2.1288,0;.7765,-2.3035,0;.1968,-2.7084,0;.1414,-.1595,0;1.126,-.3343,0;.7211,.2454,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-2.2414,7.3808,0;-3.1848,7.7126,0;-2.5472,8.0184,0;-.4483,-3.3686,0;-.7485,-4.0089,0;-1.3887,-3.7087,0;-2.1317,.0549,0;-2.6304,-.8119,0;-2.8144,-.1291,0;-7.3723,3.7896,0;-7.8684,2.9213,0;-8.0545,3.6035,0;-6.766,1.4128,0;-6.2621,.549,0;-6.9459,.729,0;2.3546,2.6004,0;1.5875,1.9589,0;-2.7574,3.4793,0;-3.4005,3.7732,0;-.4383,-.5645,0;-.613,-1.5491,0;.946,2.7261,0;-2.1696,4.7656,0;.9513,-1.3189,0;-4.5749,1.6152,0;3.9768,.9121,0;-2.8003,5.8147,0;-1.0211,-1.8075,0;

Duplicates ChEBI8208_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p7.sdf

Formula	C₄₅H₆₈N₃O₆
MW	747.05
InChIKey	AFQDIEHIPKSXRL-NEHSUSKXNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	122
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.63
logP	10.1842
PSA	79.7
MR	234.274
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	315.24454
PM7_Total_Energy_ev	-8751.03056
PM7_Electronic_Energy_ev	-126605.14855
PM7_Dipole_Debye	4.03902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.22
PM7_LUMO_Energy_ev	-7.298
PM7_COSMO_Area_square_ang	662.6
PM7_COSMO_Volue_cubic_ang	999.46
PM7_Electron_Affinity_ev	7.298
PM7_Ionization_Energy_ev	15.22
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-11.259
PM7_Electronigativity_ev	11.259
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	16.001651224438273
OPENEYE_Name	(1~{R},2~{S})-1-isobutyl-8-[[(1~{R},2~{S})-1-isobutyl-8-[[(1~{R},2~{S})-1-isobutyl-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1c2c(cc(c1OC)Oc3c4c(cc(c3Oc5c6c(cc(c5O)OC)CC[NH+](C6CC(C)C)C)OC)CC[NH+](C4CC(C)C)C)C([NH+](CC2)C)CC(C)C
Canonical_SMILES	COc1cc2CC[N@@H+]([C@@H](c2c(c1Oc1c(O)c(OC)cc2c1[C@@H](CC(C)C)[N@H+](CC2)C)Oc1cc2c(cc1OC)CC[N@@H+]([C@@H]2CC(C)C)C)CC(C)C)C
InChI	1/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3/fC45H68N3O6/h46-48H/q+3
InChI_3D	1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3/t33-,34-,35-/m1/s1
AuxInfo	1/1/N:28,29,30,31,32,33,34,35,36,37,38,39,19,20,21,22,23,24,40,41,42,1,2,3,4,43,44,45,5,6,7,8,25,26,27,12,11,13,14,9,10,17,18,15,16,46,47,48,49,52,53,54,50,51/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4s5;s6;s7;s4;s1d11;s2;s3;d9;d10;d13s15;d14s16;s5;s6;s7;s19;s20;s21;s8;s9;s10;;;;;;;;;;;;;s25;s26;s27;s28s29s40;s30s31s41;s32s33s42;s22s25s34;s23s26s35;s24s27s36;s17;s11s16;s15s18;s12s37;s13s38;s14s39;s1;s2;s3;s4;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;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;s41;s41;s42;s42;s43;s44;s45;s49;s46;s47;s48;/rC:.8707,-.4993,0;-5.8913,4.3669,0;-4.1249,-.3872,0;.8707,1.5185,0;1.7371,0,0;-5.0287,4.8727,0;-3.2578,-.8853,0;1.7414,1.0089,0;-4.1499,4.3771,0;-2.3834,-.382,0;0,1.0089,0;;-5.8883,3.3632,0;-4.1308,.6165,0;-4.1379,3.3683,0;-2.3804,.6268,0;-5.0116,2.8639,0;-3.2586,1.1235,0;2.6039,-.5053,0;-5.0389,5.8759,0;-3.2591,-1.8887,0;3.4805,-.0073,0;-4.1723,6.3912,0;-2.388,-2.3962,0;2.6125,1.5125,0;-3.2812,4.8849,0;-1.5103,-.882,0;2.0968,3.6883,0;.6882,3.814,0;-1.0579,4.6463,0;-1.6457,3.36,0;.2842,-2.2161,0;.6337,-.2469,0;4.0927,2.6424,0;-2.7131,7.5467,0;-.9185,-3.5387,0;-2.381,-.3785,0;-7.6204,3.3554,0;-6.514,.9809,0;1.9711,2.2797,0;-2.932,3.9478,0;-.5257,-1.0568,0;1.3296,3.0468,0;-1.9949,4.2971,0;.459,-1.2315,0;3.4848,1.0014,0;-3.2937,5.8958,0;-1.5138,-1.893,0;-5.0087,1.8639,0;-.8675,1.5063,0;-3.269,2.8735,0;-1.5143,-.8772,0;-6.7521,2.8593,0;-5.6502,1.4847,0;.8712,-.9993,0;-6.3256,4.6148,0;-4.5569,-.639,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;-5.2155,6.3437,0;-5.5303,5.7837,0;-3.4315,-2.358,0;-3.7513,-1.8008,0;3.9733,.077,0;3.6487,-.4782,0;-3.8552,6.7778,0;-4.4983,6.7704,0;-2.0674,-2.78,0;-2.7106,-2.7783,0;2.9355,1.8942,0;-2.7897,4.9766,0;-1.3398,-.412,0;1.7761,4.0719,0;2.4175,3.3047,0;2.4804,4.009,0;1.0717,4.1347,0;.3046,3.4933,0;.3674,4.1976,0;-1.2325,5.1148,0;-.8833,4.1778,0;-.5894,4.8209,0;-1.1772,3.5346,0;-2.1142,3.1854,0;-1.4711,2.8915,0;-.2081,-2.1288,0;.7765,-2.3035,0;.1968,-2.7084,0;.1414,-.1595,0;1.126,-.3343,0;.7211,.2454,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-2.2414,7.3808,0;-3.1848,7.7126,0;-2.5472,8.0184,0;-.4483,-3.3686,0;-.7485,-4.0089,0;-1.3887,-3.7087,0;-2.1317,.0549,0;-2.6304,-.8119,0;-2.8144,-.1291,0;-7.3723,3.7896,0;-7.8684,2.9213,0;-8.0545,3.6035,0;-6.766,1.4128,0;-6.2621,.549,0;-6.9459,.729,0;2.3546,2.6004,0;1.5875,1.9589,0;-2.7574,3.4793,0;-3.4005,3.7732,0;-.4383,-.5645,0;-.613,-1.5491,0;.946,2.7261,0;-2.1696,4.7656,0;.9513,-1.3189,0;-4.5749,1.6152,0;3.9768,.9121,0;-2.8003,5.8147,0;-1.0211,-1.8075,0;
Duplicates	ChEBI8208_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p7.sdf