CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197852_p0 (2540756)

Formula C₂₃H₃₁N₃O₄

MW 413.52

InChIKey PEGGWIQSXBXJCO-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.9011

PSA 103.45

MR 116.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.03617

PM7_Total_Energy_ev -4983.4847

PM7_Electronic_Energy_ev -44005.844

PM7_Dipole_Debye 8.20073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 445.95

PM7_COSMO_Volue_cubic_ang 526.29

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.4527079050416054

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(1~{H}-indol-6-ylmethylamino)cyclohexene-1-carboxylic acid

SMILES c1cc(cc2c1cc[nH]2)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc2c(c1)[nH]cc2)C(=O)O)CC

InChI 1/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/t20-,21+,22+/m0/s1

AuxInfo 1/1/N:18,19,17,21,22,2,1,3,5,4,13,9,20,12,7,6,10,23,8,15,14,16,11,24,26,25,28,27,29,30/E:(1,2)(4,5)(28,29)/F:18,19,17,21,22,2,1,3,5,4,13,9,20,12,7,6,10,23,8,15,14,16,11,24,26,25,28,29,27,30/E:(1,2)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;d9;s10;;s10;s9;s13;s14s15;s12;;;s7;s18;s19;s21s22;s5s8;s12s16;s15s20;d11;d12;s11;s14s23;s1;s2;s3;s4;s5;s9;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-4.5771,1.8297,0;-4.2259,.8934,0;-4.8634,.1229,0;-2.0982,4.6999,0;-3.2404,.7237,0;-3.9363,2.6042,0;-2.5995,1.4981,0;-2.9443,2.4423,0;-2.107,5.6999,0;-6.6617,1.848,0;-4.6925,5.3296,0;-.8675,1.5032,0;-6.1694,2.7184,0;-5.1848,4.4592,0;-5.6771,3.5888,0;2.6938,1.3169,0;-2.9598,4.1922,0;-1.735,2.0007,0;-5.8494,.2898,0;-1.2278,4.2076,0;-4.5149,-.8144,0;-4.8067,3.0965,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-5.0702,1.9124,0;-2.8059,.4762,0;-3.409,.253,0;-3.7704,3.0758,0;-2.2763,1.1167,0;-2.4523,2.5316,0;-1.6071,5.7043,0;-2.607,5.6954,0;-2.1115,6.1998,0;-6.2265,1.6018,0;-7.097,2.0941,0;-6.9079,1.4128,0;-4.2573,5.0835,0;-5.1277,5.5758,0;-4.4463,5.7649,0;-.6188,1.937,0;-1.1162,1.0695,0;-5.7342,2.4722,0;-6.6046,2.9645,0;-5.62,4.7054,0;-4.7496,4.2131,0;-6.1123,3.835,0;2.8483,1.7924,0;-3.395,4.4384,0;-1.7365,2.5007,0;-4.8336,-1.1996,0;

Duplicates CHEMBL5197852_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p0.sdf

Formula	C₂₃H₃₁N₃O₄
MW	413.52
InChIKey	PEGGWIQSXBXJCO-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.9011
PSA	103.45
MR	116.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.03617
PM7_Total_Energy_ev	-4983.4847
PM7_Electronic_Energy_ev	-44005.844
PM7_Dipole_Debye	8.20073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	445.95
PM7_COSMO_Volue_cubic_ang	526.29
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.4527079050416054
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(1~{H}-indol-6-ylmethylamino)cyclohexene-1-carboxylic acid
SMILES	c1cc(cc2c1cc[nH]2)CNC3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)O
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc2c(c1)[nH]cc2)C(=O)O)CC
InChI	1/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H31N3O4/c1-4-18(5-2)30-21-12-17(23(28)29)11-20(22(21)26-14(3)27)25-13-15-6-7-16-8-9-24-19(16)10-15/h6-10,12,18,20-22,24-25H,4-5,11,13H2,1-3H3,(H,26,27)(H,28,29)/t20-,21+,22+/m0/s1
AuxInfo	1/1/N:18,19,17,21,22,2,1,3,5,4,13,9,20,12,7,6,10,23,8,15,14,16,11,24,26,25,28,27,29,30/E:(1,2)(4,5)(28,29)/F:18,19,17,21,22,2,1,3,5,4,13,9,20,12,7,6,10,23,8,15,14,16,11,24,26,25,28,29,27,30/E:(1,2)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;d9;s10;;s10;s9;s13;s14s15;s12;;;s7;s18;s19;s21s22;s5s8;s12s16;s15s20;d11;d12;s11;s14s23;s1;s2;s3;s4;s5;s9;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-4.5771,1.8297,0;-4.2259,.8934,0;-4.8634,.1229,0;-2.0982,4.6999,0;-3.2404,.7237,0;-3.9363,2.6042,0;-2.5995,1.4981,0;-2.9443,2.4423,0;-2.107,5.6999,0;-6.6617,1.848,0;-4.6925,5.3296,0;-.8675,1.5032,0;-6.1694,2.7184,0;-5.1848,4.4592,0;-5.6771,3.5888,0;2.6938,1.3169,0;-2.9598,4.1922,0;-1.735,2.0007,0;-5.8494,.2898,0;-1.2278,4.2076,0;-4.5149,-.8144,0;-4.8067,3.0965,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-5.0702,1.9124,0;-2.8059,.4762,0;-3.409,.253,0;-3.7704,3.0758,0;-2.2763,1.1167,0;-2.4523,2.5316,0;-1.6071,5.7043,0;-2.607,5.6954,0;-2.1115,6.1998,0;-6.2265,1.6018,0;-7.097,2.0941,0;-6.9079,1.4128,0;-4.2573,5.0835,0;-5.1277,5.5758,0;-4.4463,5.7649,0;-.6188,1.937,0;-1.1162,1.0695,0;-5.7342,2.4722,0;-6.6046,2.9645,0;-5.62,4.7054,0;-4.7496,4.2131,0;-6.1123,3.835,0;2.8483,1.7924,0;-3.395,4.4384,0;-1.7365,2.5007,0;-4.8336,-1.1996,0;
Duplicates	CHEMBL5197852_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197852_p0.sdf