CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4331_p0 (1702)

Formula C₃₈H₄₄N₂O₆

MW 624.78

InChIKey AQASRZOCERRGBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 6.6381

PSA 72.86

MR 188.023

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.01075

PM7_Total_Energy_ev -7402.59516

PM7_Electronic_Energy_ev -88719.80412

PM7_Dipole_Debye 4.04805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.315

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 537.25

PM7_COSMO_Volue_cubic_ang 806.2

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 8.315

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.0555

PM7_Electronigativity_ev 4.0555

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 1.9306350804084986

OPENEYE_Name 4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-[4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]phenoxy]phenol

SMILES c1cc(ccc1CC2c3cc(c(cc3CCN2C)OC)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CCN5C)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C

InChI 1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3

InChI_3D 1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

AuxInfo 1/0/N:31,32,33,34,35,36,1,2,3,4,5,6,25,26,27,28,37,38,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,24,20,21,22,23,39,40,41,43,44,45,46,42/E:(7,8)(10,11)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s7;s8;s9d20;s10d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s19;s18s24;s20s33;s21s34;s22s35;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s41;/rC:5.3723,3.4314,0;4.0478,4.552,0;9.7801,5.9478,0;6.0216,4.1988,0;4.6971,5.3194,0;9.4447,6.8899,0;.8707,-.4993,0;12.4309,3.7924,0;.8707,1.5185,0;10.6878,4.809,0;8.1472,5.3611,0;1.7371,0,0;11.5631,3.2955,0;1.7414,1.0089,0;10.6894,3.8001,0;4.3887,3.6119,0;9.1364,5.1825,0;5.6873,5.1467,0;8.4554,7.0685,0;;12.4382,4.7961,0;0,1.0089,0;11.5667,5.3044,0;7.8017,6.305,0;2.6039,-.5053,0;11.5629,2.2922,0;3.4805,-.0073,0;10.6911,1.7859,0;2.6125,1.5125,0;9.8155,3.3013,0;4.3535,1.4968,0;8.952,1.7895,0;-.8638,-1.5013,0;14.1702,4.786,0;-.8705,2.5063,0;12.4437,6.798,0;3.7428,2.8485,0;9.476,4.2419,0;3.4848,1.0014,0;9.8176,2.2903,0;8.12,8.0106,0;6.8176,6.4826,0;-.8653,-.5013,0;13.3071,5.291,0;-.8675,1.5063,0;11.574,6.3043,0;5.5408,2.9606,0;3.5556,4.6401,0;10.2722,5.859,0;6.5134,4.1085,0;4.5266,5.7894,0;9.7682,7.2711,0;.8712,-.9993,0;12.8625,3.5401,0;.8707,2.0185,0;10.2559,5.0609,0;7.8254,4.9784,0;2.923,-.8903,0;2.2806,-.8867,0;11.7347,1.8226,0;12.0552,2.3794,0;3.9733,.077,0;3.6487,-.4782,0;10.37,1.4026,0;11.0131,1.4034,0;2.2918,1.8961,0;9.3231,3.2146,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;8.7016,2.2223,0;9.2024,1.3567,0;8.5192,1.5391,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;13.9177,4.3544,0;14.4227,5.2175,0;14.6018,4.5334,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;12.6905,6.3631,0;12.1969,7.2328,0;12.8785,7.0448,0;4.1245,2.5255,0;3.3611,3.1714,0;9.0057,4.0721,0;9.9463,4.4117,0;8.4441,8.3913,0;

Duplicates ChEBI4331_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p0.sdf

Formula	C₃₈H₄₄N₂O₆
MW	624.78
InChIKey	AQASRZOCERRGBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	6.6381
PSA	72.86
MR	188.023
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.01075
PM7_Total_Energy_ev	-7402.59516
PM7_Electronic_Energy_ev	-88719.80412
PM7_Dipole_Debye	4.04805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.315
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	537.25
PM7_COSMO_Volue_cubic_ang	806.2
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	8.315
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.0555
PM7_Electronigativity_ev	4.0555
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	1.9306350804084986
OPENEYE_Name	4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-[4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]phenoxy]phenol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CCN2C)OC)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CCN5C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C
InChI	1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3
InChI_3D	1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
AuxInfo	1/0/N:31,32,33,34,35,36,1,2,3,4,5,6,25,26,27,28,37,38,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,24,20,21,22,23,39,40,41,43,44,45,46,42/E:(7,8)(10,11)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s7;s8;s9d20;s10d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s19;s18s24;s20s33;s21s34;s22s35;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s41;/rC:5.3723,3.4314,0;4.0478,4.552,0;9.7801,5.9478,0;6.0216,4.1988,0;4.6971,5.3194,0;9.4447,6.8899,0;.8707,-.4993,0;12.4309,3.7924,0;.8707,1.5185,0;10.6878,4.809,0;8.1472,5.3611,0;1.7371,0,0;11.5631,3.2955,0;1.7414,1.0089,0;10.6894,3.8001,0;4.3887,3.6119,0;9.1364,5.1825,0;5.6873,5.1467,0;8.4554,7.0685,0;;12.4382,4.7961,0;0,1.0089,0;11.5667,5.3044,0;7.8017,6.305,0;2.6039,-.5053,0;11.5629,2.2922,0;3.4805,-.0073,0;10.6911,1.7859,0;2.6125,1.5125,0;9.8155,3.3013,0;4.3535,1.4968,0;8.952,1.7895,0;-.8638,-1.5013,0;14.1702,4.786,0;-.8705,2.5063,0;12.4437,6.798,0;3.7428,2.8485,0;9.476,4.2419,0;3.4848,1.0014,0;9.8176,2.2903,0;8.12,8.0106,0;6.8176,6.4826,0;-.8653,-.5013,0;13.3071,5.291,0;-.8675,1.5063,0;11.574,6.3043,0;5.5408,2.9606,0;3.5556,4.6401,0;10.2722,5.859,0;6.5134,4.1085,0;4.5266,5.7894,0;9.7682,7.2711,0;.8712,-.9993,0;12.8625,3.5401,0;.8707,2.0185,0;10.2559,5.0609,0;7.8254,4.9784,0;2.923,-.8903,0;2.2806,-.8867,0;11.7347,1.8226,0;12.0552,2.3794,0;3.9733,.077,0;3.6487,-.4782,0;10.37,1.4026,0;11.0131,1.4034,0;2.2918,1.8961,0;9.3231,3.2146,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;8.7016,2.2223,0;9.2024,1.3567,0;8.5192,1.5391,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;13.9177,4.3544,0;14.4227,5.2175,0;14.6018,4.5334,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.8719,3.0063,0;12.6905,6.3631,0;12.1969,7.2328,0;12.8785,7.0448,0;4.1245,2.5255,0;3.3611,3.1714,0;9.0057,4.0721,0;9.9463,4.4117,0;8.4441,8.3913,0;
Duplicates	ChEBI4331_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p0.sdf