CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8208_s0_p0 (3666)

Formula C₄₅H₆₅N₃O₆

MW 744.03

InChIKey AFQDIEHIPKSXRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 124

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.63

logP 9.5416

PSA 76.1

MR 231.386

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.23043

PM7_Total_Energy_ev -8733.48285

PM7_Electronic_Energy_ev -126108.12143

PM7_Dipole_Debye 1.69225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 627.08

PM7_COSMO_Volue_cubic_ang 979.36

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.2766245635910223

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-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol

SMILES c1c2c(cc(c1OC)Oc3c4c(cc(c3Oc5c6c(cc(c5O)OC)CCN(C6CC(C)C)C)OC)CCN(C4CC(C)C)C)C(N(CC2)C)CC(C)C

Canonical_SMILES COc1cc2CCN([C@@H](c2c(c1Oc1c(O)c(OC)cc2c1[C@@H](CC(C)C)N(CC2)C)Oc1cc2c(cc1OC)CCN([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

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/t33-,34-,35-/m1/s1

AuxInfo 1/0/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)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,-.4993,0;-6.542,4.7399,0;-4.7755,-.0141,0;.8707,1.5185,0;1.7371,0,0;-5.6794,5.2457,0;-3.9085,-.5123,0;1.7414,1.0089,0;-4.8005,4.7502,0;-3.0341,-.0089,0;0,1.0089,0;;-6.539,3.7362,0;-4.7815,.9895,0;-4.7886,3.7414,0;-3.0311,.9999,0;-5.6623,3.237,0;-3.9092,1.4966,0;2.6039,-.5053,0;-5.6895,6.249,0;-3.9097,-1.5156,0;3.4805,-.0073,0;-4.823,6.7643,0;-3.0386,-2.0232,0;2.6125,1.5125,0;-3.9318,5.258,0;-2.1609,-.5089,0;2.0968,3.6883,0;.6882,3.814,0;-2.2963,3.7331,0;-1.7085,5.0194,0;.372,-1.9741,0;.7215,-.0049,0;4.3535,1.4968,0;-3.084,6.7786,0;-1.2995,-2.022,0;-2.381,-.3785,0;-8.271,3.7285,0;-7.1647,1.354,0;1.9711,2.2797,0;-3.5826,4.3209,0;-.4378,-.8148,0;1.3296,3.0468,0;-2.6456,4.6701,0;.5468,-.9895,0;3.4848,1.0014,0;-3.9443,6.2689,0;-2.1644,-1.5199,0;-5.6593,2.237,0;-1.5181,1.8794,0;-3.9196,3.2465,0;-1.5143,-.8772,0;-7.4028,3.2324,0;-6.3009,1.8578,0;.8712,-.9993,0;-6.9762,4.9878,0;-5.2075,-.2659,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;-5.8661,6.7168,0;-6.1809,6.1568,0;-4.0821,-1.9849,0;-4.4019,-1.4277,0;3.9733,.077,0;3.6487,-.4782,0;-4.5058,7.1509,0;-5.1489,7.1435,0;-2.7181,-2.4069,0;-3.3612,-2.4052,0;2.9355,1.8942,0;-3.4403,5.3497,0;-1.9905,-.0389,0;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;-1.8278,3.9077,0;-2.7649,3.5585,0;-2.1217,3.2646,0;-1.8831,5.4879,0;-1.5339,4.5508,0;-1.24,5.194,0;-.1203,-1.8867,0;.8643,-2.0615,0;.2847,-2.4664,0;.2292,.0825,0;1.2138,-.0923,0;.8089,.4874,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-2.8291,6.3484,0;-3.3388,7.2088,0;-2.6538,7.0335,0;-1.0485,-1.5896,0;-1.5506,-2.4544,0;-.8671,-2.273,0;-2.1317,.0549,0;-2.6304,-.8119,0;-2.8144,-.1291,0;-8.0229,4.1626,0;-8.5191,3.2944,0;-8.7051,3.9766,0;-7.4166,1.7859,0;-6.9128,.9221,0;-7.5966,1.1021,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.408,3.8524,0;-4.0511,4.1463,0;-.3505,-.3225,0;-.5252,-1.3071,0;.946,2.7261,0;-2.8202,5.1387,0;1.0391,-1.0769,0;-5.2256,1.9883,0;

Duplicates ChEBI8208_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p0.sdf

Formula	C₄₅H₆₅N₃O₆
MW	744.03
InChIKey	AFQDIEHIPKSXRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	124
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.63
logP	9.5416
PSA	76.1
MR	231.386
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.23043
PM7_Total_Energy_ev	-8733.48285
PM7_Electronic_Energy_ev	-126108.12143
PM7_Dipole_Debye	1.69225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	627.08
PM7_COSMO_Volue_cubic_ang	979.36
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.2766245635910223
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-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1c2c(cc(c1OC)Oc3c4c(cc(c3Oc5c6c(cc(c5O)OC)CCN(C6CC(C)C)C)OC)CCN(C4CC(C)C)C)C(N(CC2)C)CC(C)C
Canonical_SMILES	COc1cc2CCN([C@@H](c2c(c1Oc1c(O)c(OC)cc2c1[C@@H](CC(C)C)N(CC2)C)Oc1cc2c(cc1OC)CCN([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
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/t33-,34-,35-/m1/s1
AuxInfo	1/0/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)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,-.4993,0;-6.542,4.7399,0;-4.7755,-.0141,0;.8707,1.5185,0;1.7371,0,0;-5.6794,5.2457,0;-3.9085,-.5123,0;1.7414,1.0089,0;-4.8005,4.7502,0;-3.0341,-.0089,0;0,1.0089,0;;-6.539,3.7362,0;-4.7815,.9895,0;-4.7886,3.7414,0;-3.0311,.9999,0;-5.6623,3.237,0;-3.9092,1.4966,0;2.6039,-.5053,0;-5.6895,6.249,0;-3.9097,-1.5156,0;3.4805,-.0073,0;-4.823,6.7643,0;-3.0386,-2.0232,0;2.6125,1.5125,0;-3.9318,5.258,0;-2.1609,-.5089,0;2.0968,3.6883,0;.6882,3.814,0;-2.2963,3.7331,0;-1.7085,5.0194,0;.372,-1.9741,0;.7215,-.0049,0;4.3535,1.4968,0;-3.084,6.7786,0;-1.2995,-2.022,0;-2.381,-.3785,0;-8.271,3.7285,0;-7.1647,1.354,0;1.9711,2.2797,0;-3.5826,4.3209,0;-.4378,-.8148,0;1.3296,3.0468,0;-2.6456,4.6701,0;.5468,-.9895,0;3.4848,1.0014,0;-3.9443,6.2689,0;-2.1644,-1.5199,0;-5.6593,2.237,0;-1.5181,1.8794,0;-3.9196,3.2465,0;-1.5143,-.8772,0;-7.4028,3.2324,0;-6.3009,1.8578,0;.8712,-.9993,0;-6.9762,4.9878,0;-5.2075,-.2659,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;-5.8661,6.7168,0;-6.1809,6.1568,0;-4.0821,-1.9849,0;-4.4019,-1.4277,0;3.9733,.077,0;3.6487,-.4782,0;-4.5058,7.1509,0;-5.1489,7.1435,0;-2.7181,-2.4069,0;-3.3612,-2.4052,0;2.9355,1.8942,0;-3.4403,5.3497,0;-1.9905,-.0389,0;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;-1.8278,3.9077,0;-2.7649,3.5585,0;-2.1217,3.2646,0;-1.8831,5.4879,0;-1.5339,4.5508,0;-1.24,5.194,0;-.1203,-1.8867,0;.8643,-2.0615,0;.2847,-2.4664,0;.2292,.0825,0;1.2138,-.0923,0;.8089,.4874,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-2.8291,6.3484,0;-3.3388,7.2088,0;-2.6538,7.0335,0;-1.0485,-1.5896,0;-1.5506,-2.4544,0;-.8671,-2.273,0;-2.1317,.0549,0;-2.6304,-.8119,0;-2.8144,-.1291,0;-8.0229,4.1626,0;-8.5191,3.2944,0;-8.7051,3.9766,0;-7.4166,1.7859,0;-6.9128,.9221,0;-7.5966,1.1021,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.408,3.8524,0;-4.0511,4.1463,0;-.3505,-.3225,0;-.5252,-1.3071,0;.946,2.7261,0;-2.8202,5.1387,0;1.0391,-1.0769,0;-5.2256,1.9883,0;
Duplicates	ChEBI8208_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8208_s0_p0.sdf