CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190224_p0 (2532404)

Formula C₂₂H₃₁N₅O₄

MW 429.52

InChIKey OBKFMVACPRLCKD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.2899

PSA 97.72

MR 119.756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.63091

PM7_Total_Energy_ev -5231.44866

PM7_Electronic_Energy_ev -49747.95403

PM7_Dipole_Debye 3.03985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 414.56

PM7_COSMO_Volue_cubic_ang 536.13

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.450777885548012

OPENEYE_Name methyl ~{N}-[3-[3-[[cyclopropyl-[(2~{R})-morpholine-2-carbonyl]amino]methyl]-4-methyl-pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate

SMILES c1cnc2c(c1C)c(cn2CCCNC(=O)OC)CN(C(=O)C3CNCCO3)C4CC4

Canonical_SMILES COC(=O)NCCCn1cc(c2c1nccc2C)CN(C(=O)[C@H]1CNCCO1)C1CC1

InChI 1/C22H31N5O4/c1-15-6-8-24-20-19(15)16(13-26(20)10-3-7-25-22(29)30-2)14-27(17-4-5-17)21(28)18-12-23-9-11-31-18/h6,8,13,17-18,23H,3-5,7,9-12,14H2,1-2H3,(H,25,29)/f/h25H

InChI_3D 1S/C22H31N5O4/c1-15-6-8-24-20-19(15)16(13-26(20)10-3-7-25-22(29)30-2)14-27(17-4-5-17)21(28)18-12-23-9-11-31-18/h6,8,13,17-18,23H,3-5,7,9-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1

AuxInfo 1/1/N:17,18,20,10,11,1,22,2,12,21,14,13,3,19,5,6,16,15,4,7,8,9,25,23,26,24,27,28,29,31,30/E:(4,5)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3s4;s4;;;;s10;;;s12;s8s13;s10s11;s5;;s6;;s20;s20;s2d7;s3s7s21;s12s13;s9s22;s8s16s19;d8;d9;s14s15;s9s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;2.6938,.311,0;1.736,-1.0071,0;2.6428,2.9563,0;4.9078,-5.3306,0;5.3996,1.6482,0;6.0156,2.436,0;2.2109,5.7705,0;3.5738,4.697,0;1.5889,4.9809,0;2.9518,3.9073,0;5.0237,2.5769,0;.868,1.5079,0;6.1949,-6.4897,0;3.0029,1.262,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2002,5.6246,0;3.9297,-5.1227,0;3.3119,2.2131,0;1.6646,2.7484,0;5.577,-4.5875,0;1.9562,4.0453,0;5.2168,-6.2817,0;-.4337,.2487,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.7342,1.2766,0;4.9757,1.3831,0;6.1706,2.9113,0;6.4569,2.2009,0;2.3682,6.2451,0;1.7706,6.0075,0;3.9073,4.3244,0;3.9984,4.961,0;1.2565,5.3544,0;1.1628,4.7193,0;3.3928,3.6717,0;5.0066,3.0766,0;1.368,1.5079,0;.368,1.5079,0;.868,2.0079,0;6.091,-6.9787,0;6.2989,-6.0006,0;6.684,-6.5937,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.5096,6.0173,0;3.5951,-5.4942,0;

Duplicates CHEMBL5190224_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190224_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190224_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190224_p0.sdf

Formula	C₂₂H₃₁N₅O₄
MW	429.52
InChIKey	OBKFMVACPRLCKD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.2899
PSA	97.72
MR	119.756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.63091
PM7_Total_Energy_ev	-5231.44866
PM7_Electronic_Energy_ev	-49747.95403
PM7_Dipole_Debye	3.03985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	414.56
PM7_COSMO_Volue_cubic_ang	536.13
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.450777885548012
OPENEYE_Name	methyl ~{N}-[3-[3-[[cyclopropyl-[(2~{R})-morpholine-2-carbonyl]amino]methyl]-4-methyl-pyrrolo[2,3-b]pyridin-1-yl]propyl]carbamate
SMILES	c1cnc2c(c1C)c(cn2CCCNC(=O)OC)CN(C(=O)C3CNCCO3)C4CC4
Canonical_SMILES	COC(=O)NCCCn1cc(c2c1nccc2C)CN(C(=O)[C@H]1CNCCO1)C1CC1
InChI	1/C22H31N5O4/c1-15-6-8-24-20-19(15)16(13-26(20)10-3-7-25-22(29)30-2)14-27(17-4-5-17)21(28)18-12-23-9-11-31-18/h6,8,13,17-18,23H,3-5,7,9-12,14H2,1-2H3,(H,25,29)/f/h25H
InChI_3D	1S/C22H31N5O4/c1-15-6-8-24-20-19(15)16(13-26(20)10-3-7-25-22(29)30-2)14-27(17-4-5-17)21(28)18-12-23-9-11-31-18/h6,8,13,17-18,23H,3-5,7,9-12,14H2,1-2H3,(H,25,29)/t18-/m1/s1
AuxInfo	1/1/N:17,18,20,10,11,1,22,2,12,21,14,13,3,19,5,6,16,15,4,7,8,9,25,23,26,24,27,28,29,31,30/E:(4,5)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3s4;s4;;;;s10;;;s12;s8s13;s10s11;s5;;s6;;s20;s20;s2d7;s3s7s21;s12s13;s9s22;s8s16s19;d8;d9;s14s15;s9s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;2.6938,.311,0;1.736,-1.0071,0;2.6428,2.9563,0;4.9078,-5.3306,0;5.3996,1.6482,0;6.0156,2.436,0;2.2109,5.7705,0;3.5738,4.697,0;1.5889,4.9809,0;2.9518,3.9073,0;5.0237,2.5769,0;.868,1.5079,0;6.1949,-6.4897,0;3.0029,1.262,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2002,5.6246,0;3.9297,-5.1227,0;3.3119,2.2131,0;1.6646,2.7484,0;5.577,-4.5875,0;1.9562,4.0453,0;5.2168,-6.2817,0;-.4337,.2487,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.7342,1.2766,0;4.9757,1.3831,0;6.1706,2.9113,0;6.4569,2.2009,0;2.3682,6.2451,0;1.7706,6.0075,0;3.9073,4.3244,0;3.9984,4.961,0;1.2565,5.3544,0;1.1628,4.7193,0;3.3928,3.6717,0;5.0066,3.0766,0;1.368,1.5079,0;.368,1.5079,0;.868,2.0079,0;6.091,-6.9787,0;6.2989,-6.0006,0;6.684,-6.5937,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.5096,6.0173,0;3.5951,-5.4942,0;
Duplicates	CHEMBL5190224_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190224_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190224_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190224_p0.sdf