CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187476_s0_p0 (101899)

Formula C₂₉H₃₄N₂O₇

MW 522.6

InChIKey AYINLWLMPMZNKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.07

logP 3.7392

PSA 115.09

MR 150.953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.47822

PM7_Total_Energy_ev -6458.35265

PM7_Electronic_Energy_ev -66552.151

PM7_Dipole_Debye 7.13319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 480.94

PM7_COSMO_Volue_cubic_ang 618.6

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.259836803062934

OPENEYE_Name 4-[(~{S})-hydroxy-[(1~{R},2~{S})-7-hydroxy-6-methoxy-8-[[(2~{S})-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(C2c3c(cc(c(c3Oc4cc5c(cc4OC)CCN(C5)C)O)OC)CCN2C)O)O)O

Canonical_SMILES COc1cc2CCN([C@H](c2c(c1O)Oc1cc2CN(C)CCc2cc1OC)[C@H](c1ccc(c(c1)O)O)O)C

InChI 1/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3

InChI_3D 1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/t26-,27+/m1/s1

AuxInfo 1/0/N:25,26,27,28,1,2,19,20,22,23,6,3,4,5,21,7,8,11,9,12,16,14,13,15,10,24,29,18,17,30,31,32,33,35,34,37,38,36/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;d5s7;s8;s1d6;s2;s5;s3d13;s4;s6d12;d10;d15s17;s7;s8;s9;s19;s20;s10;;;;;s11s24;s21s22s25;s23s24s26;s12;s16;s18;s29;s13s17;s14s27;s15s28;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;s33;s34;s35;/rC:-4.3251,1.8108,0;-5.0932,1.1704,0;.8707,-.4993,0;-1.5271,4.8972,0;.8707,1.5185,0;-3.2101,.4813,0;1.7371,0,0;-2.392,4.3953,0;1.7414,1.0089,0;-2.3933,3.3864,0;-3.3845,1.4713,0;-4.9189,.1804,0;0,1.0089,0;;-.6549,4.4005,0;-3.9765,-.1691,0;-1.5211,2.8794,0;-.6519,3.3916,0;2.6039,-.5053,0;-3.2603,4.8981,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.1354,4.3975,0;-3.2629,2.8802,0;4.3535,1.4968,0;-5.6543,2.5174,0;-.8638,-1.5013,0;.2045,5.9043,0;-2.6192,2.115,0;3.4848,1.0014,0;-4.1367,3.3888,0;-5.6869,-.4599,0;-3.803,-1.154,0;.2171,2.8967,0;-1.9755,1.3497,0;-1.5181,1.8794,0;-.8653,-.5013,0;.2089,4.9043,0;-4.4118,2.3032,0;-5.5627,1.3422,0;.8712,-.9993,0;-1.5291,5.3972,0;.8707,2.0185,0;-2.7398,.3116,0;2.923,-.8903,0;2.2806,-.8867,0;-3.5805,5.2821,0;-2.9381,5.2804,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.628,4.3117,0;-4.3049,4.8678,0;-3.5847,2.4976,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-5.9033,2.951,0;-5.4054,2.0838,0;-6.0879,2.2684,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.2955,5.9021,0;.7045,5.9065,0;.2023,6.4043,0;-2.2366,2.4368,0;-6.1562,-.2874,0;-4.1861,-1.4753,0;.6486,3.1493,0;-2.1459,.8797,0;

Duplicates ChEBI187476_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p0.sdf

Formula	C₂₉H₃₄N₂O₇
MW	522.6
InChIKey	AYINLWLMPMZNKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.07
logP	3.7392
PSA	115.09
MR	150.953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.47822
PM7_Total_Energy_ev	-6458.35265
PM7_Electronic_Energy_ev	-66552.151
PM7_Dipole_Debye	7.13319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	480.94
PM7_COSMO_Volue_cubic_ang	618.6
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.259836803062934
OPENEYE_Name	4-[(~{S})-hydroxy-[(1~{R},2~{S})-7-hydroxy-6-methoxy-8-[[(2~{S})-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(C2c3c(cc(c(c3Oc4cc5c(cc4OC)CCN(C5)C)O)OC)CCN2C)O)O)O
Canonical_SMILES	COc1cc2CCN([C@H](c2c(c1O)Oc1cc2CN(C)CCc2cc1OC)[C@H](c1ccc(c(c1)O)O)O)C
InChI	1/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3
InChI_3D	1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/t26-,27+/m1/s1
AuxInfo	1/0/N:25,26,27,28,1,2,19,20,22,23,6,3,4,5,21,7,8,11,9,12,16,14,13,15,10,24,29,18,17,30,31,32,33,35,34,37,38,36/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;d5s7;s8;s1d6;s2;s5;s3d13;s4;s6d12;d10;d15s17;s7;s8;s9;s19;s20;s10;;;;;s11s24;s21s22s25;s23s24s26;s12;s16;s18;s29;s13s17;s14s27;s15s28;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;s33;s34;s35;/rC:-4.3251,1.8108,0;-5.0932,1.1704,0;.8707,-.4993,0;-1.5271,4.8972,0;.8707,1.5185,0;-3.2101,.4813,0;1.7371,0,0;-2.392,4.3953,0;1.7414,1.0089,0;-2.3933,3.3864,0;-3.3845,1.4713,0;-4.9189,.1804,0;0,1.0089,0;;-.6549,4.4005,0;-3.9765,-.1691,0;-1.5211,2.8794,0;-.6519,3.3916,0;2.6039,-.5053,0;-3.2603,4.8981,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.1354,4.3975,0;-3.2629,2.8802,0;4.3535,1.4968,0;-5.6543,2.5174,0;-.8638,-1.5013,0;.2045,5.9043,0;-2.6192,2.115,0;3.4848,1.0014,0;-4.1367,3.3888,0;-5.6869,-.4599,0;-3.803,-1.154,0;.2171,2.8967,0;-1.9755,1.3497,0;-1.5181,1.8794,0;-.8653,-.5013,0;.2089,4.9043,0;-4.4118,2.3032,0;-5.5627,1.3422,0;.8712,-.9993,0;-1.5291,5.3972,0;.8707,2.0185,0;-2.7398,.3116,0;2.923,-.8903,0;2.2806,-.8867,0;-3.5805,5.2821,0;-2.9381,5.2804,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.628,4.3117,0;-4.3049,4.8678,0;-3.5847,2.4976,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-5.9033,2.951,0;-5.4054,2.0838,0;-6.0879,2.2684,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.2955,5.9021,0;.7045,5.9065,0;.2023,6.4043,0;-2.2366,2.4368,0;-6.1562,-.2874,0;-4.1861,-1.4753,0;.6486,3.1493,0;-2.1459,.8797,0;
Duplicates	ChEBI187476_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p0.sdf