CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190873_m2_p0 (2533132)

Formula C₃₇H₄₄N₆O₃

MW 620.79

InChIKey IVPHMOVVMKAGJK-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 5.5584

PSA 93.8

MR 192.275

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.4686

PM7_Total_Energy_ev -7139.95344

PM7_Electronic_Energy_ev -77510.31524

PM7_Dipole_Debye 7.42862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 625.99

PM7_COSMO_Volue_cubic_ang 774.47

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 2.578341350759546

OPENEYE_Name (3~{R})-~{N}-cyclopropyl-1-[3-(1,1-dimethyl-2-oxo-2-piperazin-1-yl-ethoxy)phenyl]-~{N}-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(cc(c1)OC(C(=O)N2CCNCC2)(C)C)N3CCCC(C3)C(=O)N(C4CC4)Cc5ccc(cc5)c6c[nH]c7c6cccn7

Canonical_SMILES O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]c2c1cccn2)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CCNCC1)(C)C

InChI 1/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/f/h40H

InChI_3D 1S/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/t28-/m1/s1

AuxInfo 1/1/N:34,35,1,2,22,23,8,9,3,6,7,4,5,24,25,11,27,28,26,29,30,10,12,36,31,16,14,32,33,17,18,13,15,19,20,21,37,40,38,39,42,41,43,44,45,46/E:(1,2)(10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;s1;;s2;;s3;s4d5;d12s13s14;s6d7;s8d10;d9s10;d13;;;;s22;;s24;s22;;;s27;s28;;s20s23s31;s24s25;;;s16;s21s34s35;d11s19;s12s19;s27s28;s17s26s31;s21s29s30;s20s33s36;d20;d21;s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s39;s40;/rC:-.0185,9.4049,0;;.868,.5079,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;.0217,8.4056,0;.8327,9.9396,0;1.7556,8.4704,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.0028,1.262,0;2.6938,.311,0;3.6242,3.174,0;.9044,7.9357,0;1.724,9.4751,0;1.736,-1.0071,0;3.5732,5.8193,0;3.1313,12.4046,0;.1275,5.3933,0;1.0123,4.9272,0;5.9198,6.4412,0;6.8029,5.972,0;.0915,6.3979,0;.6524,14.6962,0;-.1584,13.1626,0;1.541,14.2265,0;.7302,12.6928,0;1.8254,6.4601,0;1.8614,5.4555,0;5.954,5.4399,0;4.1679,11.4425,0;2.1693,11.368,0;3.9332,4.1251,0;3.1686,11.4053,0;.868,-1.5037,0;2.6938,-1.3184,0;-.1929,14.162,0;.9402,6.9363,0;1.5842,13.2225,0;4.2423,5.0761,0;3.8822,6.7703,0;3.9781,12.9365,0;3.2059,10.406,0;-.4609,9.6379,0;-.4337,.2487,0;.868,1.0079,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-.4017,8.1397,0;.8126,10.4392,0;2.1969,8.2354,0;-.4327,-1.2564,0;3.7858,-.5036,0;-.0256,4.9174,0;-.3678,5.462,0;1.3468,4.5557,0;.7052,4.5326,0;6.0744,6.9167,0;5.4247,6.511,0;7.1379,5.6008,0;7.1105,6.3662,0;-.3973,6.2925,0;-.0981,6.8606,0;.3163,15.0664,0;.9589,15.0912,0;-.3122,12.6868,0;-.6536,13.2319,0;1.6934,14.7027,0;2.0365,14.16,0;1.0642,12.3207,0;.4225,12.2987,0;1.9813,6.9351,0;2.3204,6.39,0;2.0482,4.9917,0;6.1417,4.9764,0;4.1493,11.9422,0;4.1866,10.9429,0;4.6676,11.4612,0;2.188,10.8683,0;2.1507,11.8676,0;1.6697,11.3493,0;3.4577,4.2796,0;4.4087,3.9705,0;2.8483,-1.7939,0;-.6349,14.3956,0;

Duplicates CHEMBL5190873_m2_p0;CHEMBL5222082_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p0.sdf

Formula	C₃₇H₄₄N₆O₃
MW	620.79
InChIKey	IVPHMOVVMKAGJK-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	5.5584
PSA	93.8
MR	192.275
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.4686
PM7_Total_Energy_ev	-7139.95344
PM7_Electronic_Energy_ev	-77510.31524
PM7_Dipole_Debye	7.42862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	625.99
PM7_COSMO_Volue_cubic_ang	774.47
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	2.578341350759546
OPENEYE_Name	(3~{R})-~{N}-cyclopropyl-1-[3-(1,1-dimethyl-2-oxo-2-piperazin-1-yl-ethoxy)phenyl]-~{N}-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC(C(=O)N2CCNCC2)(C)C)N3CCCC(C3)C(=O)N(C4CC4)Cc5ccc(cc5)c6c[nH]c7c6cccn7
Canonical_SMILES	O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]c2c1cccn2)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CCNCC1)(C)C
InChI	1/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/f/h40H
InChI_3D	1S/C37H44N6O3/c1-37(2,36(45)41-20-17-38-18-21-41)46-31-8-3-7-30(22-31)42-19-5-6-28(25-42)35(44)43(29-14-15-29)24-26-10-12-27(13-11-26)33-23-40-34-32(33)9-4-16-39-34/h3-4,7-13,16,22-23,28-29,38H,5-6,14-15,17-21,24-25H2,1-2H3,(H,39,40)/t28-/m1/s1
AuxInfo	1/1/N:34,35,1,2,22,23,8,9,3,6,7,4,5,24,25,11,27,28,26,29,30,10,12,36,31,16,14,32,33,17,18,13,15,19,20,21,37,40,38,39,42,41,43,44,45,46/E:(1,2)(10,11)(12,13)(14,15)(17,18)(20,21)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;s1;;s2;;s3;s4d5;d12s13s14;s6d7;s8d10;d9s10;d13;;;;s22;;s24;s22;;;s27;s28;;s20s23s31;s24s25;;;s16;s21s34s35;d11s19;s12s19;s27s28;s17s26s31;s21s29s30;s20s33s36;d20;d21;s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s39;s40;/rC:-.0185,9.4049,0;;.868,.5079,0;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;.0217,8.4056,0;.8327,9.9396,0;1.7556,8.4704,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;3.0028,1.262,0;2.6938,.311,0;3.6242,3.174,0;.9044,7.9357,0;1.724,9.4751,0;1.736,-1.0071,0;3.5732,5.8193,0;3.1313,12.4046,0;.1275,5.3933,0;1.0123,4.9272,0;5.9198,6.4412,0;6.8029,5.972,0;.0915,6.3979,0;.6524,14.6962,0;-.1584,13.1626,0;1.541,14.2265,0;.7302,12.6928,0;1.8254,6.4601,0;1.8614,5.4555,0;5.954,5.4399,0;4.1679,11.4425,0;2.1693,11.368,0;3.9332,4.1251,0;3.1686,11.4053,0;.868,-1.5037,0;2.6938,-1.3184,0;-.1929,14.162,0;.9402,6.9363,0;1.5842,13.2225,0;4.2423,5.0761,0;3.8822,6.7703,0;3.9781,12.9365,0;3.2059,10.406,0;-.4609,9.6379,0;-.4337,.2487,0;.868,1.0079,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-.4017,8.1397,0;.8126,10.4392,0;2.1969,8.2354,0;-.4327,-1.2564,0;3.7858,-.5036,0;-.0256,4.9174,0;-.3678,5.462,0;1.3468,4.5557,0;.7052,4.5326,0;6.0744,6.9167,0;5.4247,6.511,0;7.1379,5.6008,0;7.1105,6.3662,0;-.3973,6.2925,0;-.0981,6.8606,0;.3163,15.0664,0;.9589,15.0912,0;-.3122,12.6868,0;-.6536,13.2319,0;1.6934,14.7027,0;2.0365,14.16,0;1.0642,12.3207,0;.4225,12.2987,0;1.9813,6.9351,0;2.3204,6.39,0;2.0482,4.9917,0;6.1417,4.9764,0;4.1493,11.9422,0;4.1866,10.9429,0;4.6676,11.4612,0;2.188,10.8683,0;2.1507,11.8676,0;1.6697,11.3493,0;3.4577,4.2796,0;4.4087,3.9705,0;2.8483,-1.7939,0;-.6349,14.3956,0;
Duplicates	CHEMBL5190873_m2_p0;CHEMBL5222082_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190873_m2_p0.sdf