CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103513_s0 (3622)

Formula C₃₄H₃₁N₃O₅

MW 561.64

InChIKey BFVQOFGCQSYDNC-ITAIYOGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 5.67

PSA 115.81

MR 163.599

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.00867

PM7_Total_Energy_ev -6630.41801

PM7_Electronic_Energy_ev -65392.53375

PM7_Dipole_Debye 4.60199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 551.36

PM7_COSMO_Volue_cubic_ang 675.83

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 2.7586583405734144

OPENEYE_Name 2-[(11~{R})-6-oxo-5-[2-oxo-2-[[4-(3-phenylpropanoylamino)phenyl]methylamino]ethyl]-11~{H}-benzo[c][1]benzazepin-11-yl]acetic acid

SMILES c1ccc(cc1)CCC(=O)Nc2ccc(cc2)CNC(=O)CN3c4ccccc4C(c5ccccc5C3=O)CC(=O)O

Canonical_SMILES O=C(CN1C(=O)c2ccccc2[C@H](c2c1cccc2)CC(=O)O)NCc1ccc(cc1)NC(=O)CCc1ccccc1

InChI 1/C34H31N3O5/c38-31(19-16-23-8-2-1-3-9-23)36-25-17-14-24(15-18-25)21-35-32(39)22-37-30-13-7-6-11-27(30)29(20-33(40)41)26-10-4-5-12-28(26)34(37)42/h1-15,17-18,29H,16,19-22H2,(H,35,39)(H,36,38)(H,40,41)/f/h35-36,40H

InChI_3D 1S/C34H31N3O5/c38-31(19-16-23-8-2-1-3-9-23)36-25-17-14-24(15-18-25)21-35-32(39)22-37-30-13-7-6-11-27(30)29(20-33(40)41)26-10-4-5-12-28(26)34(37)42/h1-15,17-18,29H,16,19-22H2,(H,35,39)(H,36,38)(H,40,41)/t29-/m1/s1

AuxInfo 1/1/N:1,5,6,3,2,4,7,11,12,9,10,8,15,13,14,30,16,17,32,34,31,33,21,22,24,19,20,18,29,23,26,27,28,25,37,36,35,39,40,41,42,38/E:(2,3)(8,9)(14,15)(17,18)(40,41)/F:1,5,6,3,2,4,7,11,12,9,10,8,15,13,14,30,16,17,32,34,31,33,21,22,24,19,20,18,29,23,26,27,28,25,37,36,35,39,40,42,41,38/E:(2,3)(8,9)(14,15)(17,18)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;s5;d6;;;s7;d13;s14;d8;d9s18;d10;d11s12;s13d14;d15s20;s16d17;s18;;;;s19s20;s21;s22;s26s30;s27;s28s29;s23s25s33;s24s26;s27s31;d25;d26;d27;d28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s37;s42;/rC:7.413,13.6803,0;;.2313,-.9837,0;5.451,-.9405,0;7.9793,12.8561,0;6.4156,13.6077,0;5.6612,.0428,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;7.5438,11.9501,0;5.9801,12.7017,0;3.9359,6.4496,0;5.4996,5.698,0;4.9146,.7195,0;4.3713,7.3556,0;5.9351,6.604,0;1.6999,.3997,0;1.9312,-.584,0;3.7517,-.5772,0;6.542,11.8683,0;4.5022,5.6254,0;3.962,.4062,0;5.3731,7.4373,0;2.3292,1.193,0;5.2424,9.1645,0;4.1997,2.997,0;4.5664,-3.1597,0;2.8446,-1.0154,0;6.1088,10.967,0;4.069,4.7241,0;5.6756,10.0658,0;3.7665,2.0957,0;3.9403,-2.38,0;3.3333,1.1944,0;5.8063,8.3386,0;3.6358,3.8228,0;1.8935,2.0931,0;4.2453,9.089,0;5.1969,3.0725,0;4.2041,-4.0918,0;5.5547,-3.0074,0;7.6296,14.1309,0;-.4785,.1449,0;-.1333,-1.3258,0;5.8217,-1.276,0;8.4778,12.8946,0;6.1342,14.021,0;6.1371,.1963,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;7.827,11.538,0;5.4814,12.6655,0;3.4373,6.4111,0;5.781,5.2847,0;5.0185,1.2086,0;4.0881,7.7676,0;6.4337,6.6402,0;2.535,-1.408,0;6.5595,10.7504,0;5.6582,11.1837,0;4.5196,4.5075,0;3.6183,4.9407,0;5.225,10.2824,0;6.1263,9.8491,0;4.2172,1.8791,0;3.3159,2.3123,0;3.5504,-2.693,0;4.3301,-2.0669,0;6.3049,8.3764,0;3.1372,3.7851,0;5.8677,-3.3973,0;

Duplicates CHEMBL103513_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103513_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103513_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103513_s0.sdf

Formula	C₃₄H₃₁N₃O₅
MW	561.64
InChIKey	BFVQOFGCQSYDNC-ITAIYOGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	5.67
PSA	115.81
MR	163.599
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.00867
PM7_Total_Energy_ev	-6630.41801
PM7_Electronic_Energy_ev	-65392.53375
PM7_Dipole_Debye	4.60199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	551.36
PM7_COSMO_Volue_cubic_ang	675.83
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	2.7586583405734144
OPENEYE_Name	2-[(11~{R})-6-oxo-5-[2-oxo-2-[[4-(3-phenylpropanoylamino)phenyl]methylamino]ethyl]-11~{H}-benzo[c][1]benzazepin-11-yl]acetic acid
SMILES	c1ccc(cc1)CCC(=O)Nc2ccc(cc2)CNC(=O)CN3c4ccccc4C(c5ccccc5C3=O)CC(=O)O
Canonical_SMILES	O=C(CN1C(=O)c2ccccc2[C@H](c2c1cccc2)CC(=O)O)NCc1ccc(cc1)NC(=O)CCc1ccccc1
InChI	1/C34H31N3O5/c38-31(19-16-23-8-2-1-3-9-23)36-25-17-14-24(15-18-25)21-35-32(39)22-37-30-13-7-6-11-27(30)29(20-33(40)41)26-10-4-5-12-28(26)34(37)42/h1-15,17-18,29H,16,19-22H2,(H,35,39)(H,36,38)(H,40,41)/f/h35-36,40H
InChI_3D	1S/C34H31N3O5/c38-31(19-16-23-8-2-1-3-9-23)36-25-17-14-24(15-18-25)21-35-32(39)22-37-30-13-7-6-11-27(30)29(20-33(40)41)26-10-4-5-12-28(26)34(37)42/h1-15,17-18,29H,16,19-22H2,(H,35,39)(H,36,38)(H,40,41)/t29-/m1/s1
AuxInfo	1/1/N:1,5,6,3,2,4,7,11,12,9,10,8,15,13,14,30,16,17,32,34,31,33,21,22,24,19,20,18,29,23,26,27,28,25,37,36,35,39,40,41,42,38/E:(2,3)(8,9)(14,15)(17,18)(40,41)/F:1,5,6,3,2,4,7,11,12,9,10,8,15,13,14,30,16,17,32,34,31,33,21,22,24,19,20,18,29,23,26,27,28,25,37,36,35,39,40,42,41,38/E:(2,3)(8,9)(14,15)(17,18)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;s5;d6;;;s7;d13;s14;d8;d9s18;d10;d11s12;s13d14;d15s20;s16d17;s18;;;;s19s20;s21;s22;s26s30;s27;s28s29;s23s25s33;s24s26;s27s31;d25;d26;d27;d28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s36;s37;s42;/rC:7.413,13.6803,0;;.2313,-.9837,0;5.451,-.9405,0;7.9793,12.8561,0;6.4156,13.6077,0;5.6612,.0428,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;7.5438,11.9501,0;5.9801,12.7017,0;3.9359,6.4496,0;5.4996,5.698,0;4.9146,.7195,0;4.3713,7.3556,0;5.9351,6.604,0;1.6999,.3997,0;1.9312,-.584,0;3.7517,-.5772,0;6.542,11.8683,0;4.5022,5.6254,0;3.962,.4062,0;5.3731,7.4373,0;2.3292,1.193,0;5.2424,9.1645,0;4.1997,2.997,0;4.5664,-3.1597,0;2.8446,-1.0154,0;6.1088,10.967,0;4.069,4.7241,0;5.6756,10.0658,0;3.7665,2.0957,0;3.9403,-2.38,0;3.3333,1.1944,0;5.8063,8.3386,0;3.6358,3.8228,0;1.8935,2.0931,0;4.2453,9.089,0;5.1969,3.0725,0;4.2041,-4.0918,0;5.5547,-3.0074,0;7.6296,14.1309,0;-.4785,.1449,0;-.1333,-1.3258,0;5.8217,-1.276,0;8.4778,12.8946,0;6.1342,14.021,0;6.1371,.1963,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;7.827,11.538,0;5.4814,12.6655,0;3.4373,6.4111,0;5.781,5.2847,0;5.0185,1.2086,0;4.0881,7.7676,0;6.4337,6.6402,0;2.535,-1.408,0;6.5595,10.7504,0;5.6582,11.1837,0;4.5196,4.5075,0;3.6183,4.9407,0;5.225,10.2824,0;6.1263,9.8491,0;4.2172,1.8791,0;3.3159,2.3123,0;3.5504,-2.693,0;4.3301,-2.0669,0;6.3049,8.3764,0;3.1372,3.7851,0;5.8677,-3.3973,0;
Duplicates	CHEMBL103513_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103513_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103513_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103513_s0.sdf