CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188115_s0 (2530060)

Formula C₃₀H₃₅N₃O₇

MW 549.62

InChIKey PSAXLLTUORHISA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 4.7733

PSA 100.08

MR 152.535

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.89613

PM7_Total_Energy_ev -6779.58823

PM7_Electronic_Energy_ev -60902.89191

PM7_Dipole_Debye 4.39584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.866

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 588.26

PM7_COSMO_Volue_cubic_ang 648.65

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 7.866

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -3.9845

PM7_Electronigativity_ev 3.9845

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.045116610846322

OPENEYE_Name ~{N}-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide

SMILES c1cc(ccc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)N(C)C

Canonical_SMILES COc1cc(OCC(=O)N/N=C/c2ccc(cc2)N(C)C)cc2c1CC[C@@H](O2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C30H35N3O7/c1-33(2)21-9-7-19(8-10-21)17-31-32-29(34)18-39-22-15-25(35-3)23-11-12-24(40-26(23)16-22)20-13-27(36-4)30(38-6)28(14-20)37-5/h7-10,13-17,24H,11-12,18H2,1-6H3,(H,32,34)/f/h32H

InChI_3D 1S/C30H35N3O7/c1-33(2)21-9-7-19(8-10-21)17-31-32-29(34)18-39-22-15-25(35-3)23-11-12-24(40-26(23)16-22)20-13-27(36-4)30(38-6)28(14-20)37-5/h7-10,13-17,24H,11-12,18H2,1-6H3,(H,32,34)/b31-17+/t24-/m1/s1

AuxInfo 1/1/N:24,25,28,26,27,29,1,2,3,4,21,22,5,6,8,7,19,30,9,10,12,16,11,23,17,13,14,15,20,18,31,32,33,34,38,36,37,39,40,35/E:(1,2)(4,5)(7,8)(9,10)(13,14)(27,28)(36,37)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;s3d4;d7s11;s5;d6;s7d8;s8d11;d14s15;s9;;s11;s21;s10s22;;;;;;;s20;w19;s20s31;s12s24s25;d20;s13s23;s14s26;s15s27;s17s28;s18s29;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;/rC:-5.3706,3.3542,0;-5.3758,5.0892,0;-6.3758,3.3512,0;-6.381,5.0861,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.8757,4.2232,0;3.8219,1.9422,0;1.736,-.0012,0;-6.8861,4.2171,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-3.8757,4.2262,0;-1.8705,2.5001,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-8.3835,3.3466,0;-8.3887,5.0787,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-.8705,2.5031,0;-3.3731,3.3616,0;-2.3731,3.3646,0;-7.8861,4.2141,0;-2.3679,1.6326,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-5.1187,2.9223,0;-5.1265,5.5226,0;-6.6232,2.9167,0;-6.631,5.5192,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-3.627,4.6599,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-7.9497,3.0979,0;-8.8172,3.5953,0;-8.6322,2.9129,0;-8.8209,4.8274,0;-7.9564,5.33,0;-8.64,5.5109,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-.3705,2.5046,0;-.872,3.0031,0;-2.1244,3.7984,0;

Duplicates CHEMBL5188115_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188115_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188115_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188115_s0.sdf

Formula	C₃₀H₃₅N₃O₇
MW	549.62
InChIKey	PSAXLLTUORHISA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	4.7733
PSA	100.08
MR	152.535
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.89613
PM7_Total_Energy_ev	-6779.58823
PM7_Electronic_Energy_ev	-60902.89191
PM7_Dipole_Debye	4.39584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.866
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	588.26
PM7_COSMO_Volue_cubic_ang	648.65
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	7.866
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-3.9845
PM7_Electronigativity_ev	3.9845
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.045116610846322
OPENEYE_Name	~{N}-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]-2-[(2~{R})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide
SMILES	c1cc(ccc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)N(C)C
Canonical_SMILES	COc1cc(OCC(=O)N/N=C/c2ccc(cc2)N(C)C)cc2c1CC[C@@H](O2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C30H35N3O7/c1-33(2)21-9-7-19(8-10-21)17-31-32-29(34)18-39-22-15-25(35-3)23-11-12-24(40-26(23)16-22)20-13-27(36-4)30(38-6)28(14-20)37-5/h7-10,13-17,24H,11-12,18H2,1-6H3,(H,32,34)/f/h32H
InChI_3D	1S/C30H35N3O7/c1-33(2)21-9-7-19(8-10-21)17-31-32-29(34)18-39-22-15-25(35-3)23-11-12-24(40-26(23)16-22)20-13-27(36-4)30(38-6)28(14-20)37-5/h7-10,13-17,24H,11-12,18H2,1-6H3,(H,32,34)/b31-17+/t24-/m1/s1
AuxInfo	1/1/N:24,25,28,26,27,29,1,2,3,4,21,22,5,6,8,7,19,30,9,10,12,16,11,23,17,13,14,15,20,18,31,32,33,34,38,36,37,39,40,35/E:(1,2)(4,5)(7,8)(9,10)(13,14)(27,28)(36,37)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;s3d4;d7s11;s5;d6;s7d8;s8d11;d14s15;s9;;s11;s21;s10s22;;;;;;;s20;w19;s20s31;s12s24s25;d20;s13s23;s14s26;s15s27;s17s28;s18s29;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;/rC:-5.3706,3.3542,0;-5.3758,5.0892,0;-6.3758,3.3512,0;-6.381,5.0861,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.8757,4.2232,0;3.8219,1.9422,0;1.736,-.0012,0;-6.8861,4.2171,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-3.8757,4.2262,0;-1.8705,2.5001,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-8.3835,3.3466,0;-8.3887,5.0787,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-.8705,2.5031,0;-3.3731,3.3616,0;-2.3731,3.3646,0;-7.8861,4.2141,0;-2.3679,1.6326,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-5.1187,2.9223,0;-5.1265,5.5226,0;-6.6232,2.9167,0;-6.631,5.5192,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-3.627,4.6599,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-7.9497,3.0979,0;-8.8172,3.5953,0;-8.6322,2.9129,0;-8.8209,4.8274,0;-7.9564,5.33,0;-8.64,5.5109,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-.3705,2.5046,0;-.872,3.0031,0;-2.1244,3.7984,0;
Duplicates	CHEMBL5188115_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188115_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188115_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188115_s0.sdf