CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103501_s0 (3608)

Formula C₃₄H₂₉NO₇

MW 563.61

InChIKey AVTITURLDNGPIM-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.11

logP 6.7083

PSA 92.32

MR 154.921

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.8992

PM7_Total_Energy_ev -6818.45435

PM7_Electronic_Energy_ev -69670.8884

PM7_Dipole_Debye 5.59506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 521.97

PM7_COSMO_Volue_cubic_ang 667.08

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.0608677281845535

OPENEYE_Name [(2~{R})-4-(1,3-benzodioxol-5-yl)-3-benzyl-2-(4-methoxyphenyl)-5-oxo-2-furyl] ~{N}-[(1~{S})-1-phenylethyl]carbamate

SMILES c1ccc(cc1)CC2=C(C(=O)OC2(c3ccc(cc3)OC)OC(=O)NC(c4ccccc4)C)c5ccc6c(c5)OCO6

Canonical_SMILES COc1ccc(cc1)[C@]1(OC(=O)N[C@H](c2ccccc2)C)OC(=O)C(=C1Cc1ccccc1)c1ccc2c(c1)OCO2

InChI 1/C34H29NO7/c1-22(24-11-7-4-8-12-24)35-33(37)42-34(26-14-16-27(38-2)17-15-26)28(19-23-9-5-3-6-10-23)31(32(36)41-34)25-13-18-29-30(20-25)40-21-39-29/h3-18,20,22H,19,21H2,1-2H3,(H,35,37)/f/h35H

InChI_3D 1S/C34H29NO7/c1-22(24-11-7-4-8-12-24)35-33(37)42-34(26-14-16-27(38-2)17-15-26)28(19-23-9-5-3-6-10-23)31(32(36)41-34)25-13-18-29-30(20-25)40-21-39-29/h3-18,20,22H,19,21H2,1-2H3,(H,35,37)/t22-,34+/m0/s1

AuxInfo 1/1/N:31,32,1,2,3,4,5,6,10,11,12,13,7,8,9,15,16,14,33,17,29,34,20,21,18,19,24,26,22,23,25,27,28,30,35,36,37,41,38,39,40,42/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d7;d8;s9;;s7d17;s8d9;d10s11;d12s13;s14;s17d22;s15d16;s18;d25;s25;;;s19s26;;;s20s26;s21s31;s28s34;d27;d28;s22s29;s23s29;s27s30;s24s32;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;/rC:-2.6211,2.8194,0;-9.9268,-1.008,0;-1.6686,2.5145,0;-3.3652,2.1512,0;-9.6214,-.0557,0;-9.259,-1.7524,0;;-3.1503,-3.4299,0;-4.1724,-2.0279,0;-1.4581,1.5316,0;-3.1547,1.1683,0;-8.6384,.1543,0;-8.276,-1.5425,0;.868,.5079,0;-3.9625,-4.022,0;-4.9847,-2.6201,0;.868,-1.5037,0;0,-1.0058,0;-3.2593,-2.4358,0;-2.2001,.8535,0;-7.9607,-.5881,0;1.736,0,0;1.736,-1.0071,0;-4.8838,-3.6201,0;-.8653,-1.507,0;-1.7813,-1.1022,0;-.9698,-2.5015,0;-4.6015,-.7562,0;3.2858,-.5036,0;-2.4513,-1.8467,0;-6.4582,.7554,0;-5.5857,-5.2036,0;-1.9907,-.1243,0;-6.2493,-.2225,0;-5.2713,-.0137,0;-.2245,-3.1683,0;-4.9096,-1.7075,0;2.6938,.311,0;2.6938,-1.3184,0;-1.947,-2.7155,0;-5.6919,-4.2093,0;-3.6235,-.5473,0;-2.7258,3.3083,0;-10.4157,-1.1124,0;-1.298,2.8502,0;-3.8407,2.3057,0;-9.9569,.3151,0;-9.4138,-2.2279,0;-.4337,.2487,0;-2.6929,-3.6318,0;-4.2248,-1.5306,0;-.9819,1.3792,0;-3.5267,.8343,0;-8.4857,.6304,0;-7.9422,-1.9147,0;.868,1.0079,0;-3.908,-4.519,0;-5.4412,-2.4161,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-6.9471,.651,0;-5.9692,.8598,0;-6.5626,1.2444,0;-5.0885,-5.1505,0;-6.0829,-5.2567,0;-5.5326,-5.7008,0;-1.5018,-.0196,0;-2.4796,-.229,0;-6.1449,-.7115,0;-5.1173,.462,0;

Duplicates CHEMBL103501_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103501_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103501_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103501_s0.sdf

Formula	C₃₄H₂₉NO₇
MW	563.61
InChIKey	AVTITURLDNGPIM-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.11
logP	6.7083
PSA	92.32
MR	154.921
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.8992
PM7_Total_Energy_ev	-6818.45435
PM7_Electronic_Energy_ev	-69670.8884
PM7_Dipole_Debye	5.59506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	521.97
PM7_COSMO_Volue_cubic_ang	667.08
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.0608677281845535
OPENEYE_Name	[(2~{R})-4-(1,3-benzodioxol-5-yl)-3-benzyl-2-(4-methoxyphenyl)-5-oxo-2-furyl] ~{N}-[(1~{S})-1-phenylethyl]carbamate
SMILES	c1ccc(cc1)CC2=C(C(=O)OC2(c3ccc(cc3)OC)OC(=O)NC(c4ccccc4)C)c5ccc6c(c5)OCO6
Canonical_SMILES	COc1ccc(cc1)[C@]1(OC(=O)N[C@H](c2ccccc2)C)OC(=O)C(=C1Cc1ccccc1)c1ccc2c(c1)OCO2
InChI	1/C34H29NO7/c1-22(24-11-7-4-8-12-24)35-33(37)42-34(26-14-16-27(38-2)17-15-26)28(19-23-9-5-3-6-10-23)31(32(36)41-34)25-13-18-29-30(20-25)40-21-39-29/h3-18,20,22H,19,21H2,1-2H3,(H,35,37)/f/h35H
InChI_3D	1S/C34H29NO7/c1-22(24-11-7-4-8-12-24)35-33(37)42-34(26-14-16-27(38-2)17-15-26)28(19-23-9-5-3-6-10-23)31(32(36)41-34)25-13-18-29-30(20-25)40-21-39-29/h3-18,20,22H,19,21H2,1-2H3,(H,35,37)/t22-,34+/m0/s1
AuxInfo	1/1/N:31,32,1,2,3,4,5,6,10,11,12,13,7,8,9,15,16,14,33,17,29,34,20,21,18,19,24,26,22,23,25,27,28,30,35,36,37,41,38,39,40,42/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d7;d8;s9;;s7d17;s8d9;d10s11;d12s13;s14;s17d22;s15d16;s18;d25;s25;;;s19s26;;;s20s26;s21s31;s28s34;d27;d28;s22s29;s23s29;s27s30;s24s32;s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;/rC:-2.6211,2.8194,0;-9.9268,-1.008,0;-1.6686,2.5145,0;-3.3652,2.1512,0;-9.6214,-.0557,0;-9.259,-1.7524,0;;-3.1503,-3.4299,0;-4.1724,-2.0279,0;-1.4581,1.5316,0;-3.1547,1.1683,0;-8.6384,.1543,0;-8.276,-1.5425,0;.868,.5079,0;-3.9625,-4.022,0;-4.9847,-2.6201,0;.868,-1.5037,0;0,-1.0058,0;-3.2593,-2.4358,0;-2.2001,.8535,0;-7.9607,-.5881,0;1.736,0,0;1.736,-1.0071,0;-4.8838,-3.6201,0;-.8653,-1.507,0;-1.7813,-1.1022,0;-.9698,-2.5015,0;-4.6015,-.7562,0;3.2858,-.5036,0;-2.4513,-1.8467,0;-6.4582,.7554,0;-5.5857,-5.2036,0;-1.9907,-.1243,0;-6.2493,-.2225,0;-5.2713,-.0137,0;-.2245,-3.1683,0;-4.9096,-1.7075,0;2.6938,.311,0;2.6938,-1.3184,0;-1.947,-2.7155,0;-5.6919,-4.2093,0;-3.6235,-.5473,0;-2.7258,3.3083,0;-10.4157,-1.1124,0;-1.298,2.8502,0;-3.8407,2.3057,0;-9.9569,.3151,0;-9.4138,-2.2279,0;-.4337,.2487,0;-2.6929,-3.6318,0;-4.2248,-1.5306,0;-.9819,1.3792,0;-3.5267,.8343,0;-8.4857,.6304,0;-7.9422,-1.9147,0;.868,1.0079,0;-3.908,-4.519,0;-5.4412,-2.4161,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-6.9471,.651,0;-5.9692,.8598,0;-6.5626,1.2444,0;-5.0885,-5.1505,0;-6.0829,-5.2567,0;-5.5326,-5.7008,0;-1.5018,-.0196,0;-2.4796,-.229,0;-6.1449,-.7115,0;-5.1173,.462,0;
Duplicates	CHEMBL103501_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103501_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103501_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103501_s0.sdf