CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187855_m2_p7 (2529796)

Formula C₃₇H₄₅N₆O₃

MW 621.8

InChIKey KAMHMQDDTOXEHR-NKAPGDHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 5.7726

PSA 98.38

MR 193.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.50367

PM7_Total_Energy_ev -7147.26357

PM7_Electronic_Energy_ev -78670.93399

PM7_Dipole_Debye 27.37219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 624.15

PM7_COSMO_Volue_cubic_ang 773.61

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 6.288

PM7_Global_Hardness_ev 3.144

PM7_Global_Softness_ev 0.31806615776081426

PM7_Chemical_Potential_ev -6.836

PM7_Electronigativity_ev 6.836

PM7_Back_Donation_Energy_ev -0.786

PM7_Electrophilicity_ev 7.431758269720102

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

SMILES c1cc(cc(c1)OC(C(=O)N2CC[NH2+]CC2)(C)C)N3CCCC(C3)C(=O)N(C4CC4)Cc5ccc(cc5)c6ccnc7c6cc[nH]7

Canonical_SMILES O=C(N(C1CC1)Cc1ccc(cc1)c1ccnc2c1cc[nH]2)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CC[NH2+]CC1)(C)C

InChI 1/C37H44N6O3/c1-37(2,36(45)41-21-18-38-19-22-41)46-31-7-3-6-30(23-31)42-20-4-5-28(25-42)35(44)43(29-12-13-29)24-26-8-10-27(11-9-26)32-14-16-39-34-33(32)15-17-40-34/h3,6-11,14-17,23,28-29,38H,4-5,12-13,18-22,24-25H2,1-2H3,(H,39,40)/p+1/fC37H45N6O3/h38,40H/q+1

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

AuxInfo 1/1/N:34,35,1,22,23,6,7,4,5,2,3,24,25,8,9,11,12,27,28,26,29,30,10,36,31,16,14,32,33,17,18,15,13,19,20,21,37,40,38,39,42,41,43,44,45,46/E:(1,2)(8,9)(10,11)(12,13)(18,19)(21,22)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;d8;d9;s9;s2d3;s8d13s14;s4d5;s6d10;d7s10;s13;;;;s22;;s24;s22;;;s27;s28;;s20s23s31;s24s25;;;s16;s21s34s35;s11d19;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;s40;/rC:-3.9515,7.0729,0;1.7355,2.0054,0;.0005,2.0054,0;1.7355,3.0106,0;.0005,3.0106,0;-2.9673,7.2499,0;-4.598,7.8426,0;;2.6938,.311,0;-3.2695,8.9585,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.868,3.5183,0;-2.623,8.1888,0;-4.2603,8.7893,0;1.736,-1.0071,0;.002,6.0183,0;-7.3553,9.7811,0;-.2976,9.4772,0;.3422,8.7087,0;3.0281,5.6263,0;3.3705,6.5658,0;-1.2877,9.3036,0;-7.651,6.4278,0;-9.2815,7.0203,0;-7.3077,7.3724,0;-8.9382,7.965,0;-.9881,7.5947,0;.002,7.7683,0;2.3835,6.3933,0;-6.5447,10.94,0;-6.1964,8.9705,0;.868,4.5183,0;-6.3705,9.9552,0;.868,-1.5037,0;2.6938,-1.3184,0;-8.6396,6.2471,0;-1.638,8.3615,0;-7.953,8.1364,0;.868,5.5183,0;-.864,5.5183,0;-7.9984,10.5469,0;-5.3858,10.1294,0;-4.1216,6.6027,0;2.1682,1.7548,0;-.4321,1.7548,0;2.1692,3.2593,0;-.4332,3.2593,0;-2.6457,6.867,0;-5.0901,7.7541,0;-.4337,.2487,0;2.8483,.7865,0;-3.0973,9.4279,0;-.4327,-1.2564,0;3.7858,-.5036,0;.1361,9.726,0;-.4678,9.9474,0;.7752,8.4587,0;.6643,9.0911,0;3.4611,5.3763,0;2.7068,5.2431,0;3.371,7.0658,0;3.8628,6.4787,0;-1.2863,9.8036,0;-1.7797,9.3929,0;-7.1584,6.3421,0;-7.6489,5.9278,0;-9.6042,6.6384,0;-9.7142,7.2709,0;-6.9872,7.7562,0;-6.8744,7.123,0;-9.4306,8.052,0;-8.9375,8.465,0;-1.4204,7.3434,0;-.8166,7.125,0;.4945,7.682,0;2.2129,6.8633,0;-7.037,10.8529,0;-6.0523,11.027,0;-6.6317,11.4323,0;-5.7041,9.0576,0;-6.6888,8.8835,0;-6.1094,8.4782,0;1.368,4.5183,0;.368,4.5183,0;2.8483,-1.7939,0;-8.4675,5.7776,0;-9.073,5.9977,0;

Duplicates CHEMBL5187855_m2_p7;CHEMBL5222026_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p7.sdf

Formula	C₃₇H₄₅N₆O₃
MW	621.8
InChIKey	KAMHMQDDTOXEHR-NKAPGDHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	5.7726
PSA	98.38
MR	193.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.50367
PM7_Total_Energy_ev	-7147.26357
PM7_Electronic_Energy_ev	-78670.93399
PM7_Dipole_Debye	27.37219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	624.15
PM7_COSMO_Volue_cubic_ang	773.61
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	6.288
PM7_Global_Hardness_ev	3.144
PM7_Global_Softness_ev	0.31806615776081426
PM7_Chemical_Potential_ev	-6.836
PM7_Electronigativity_ev	6.836
PM7_Back_Donation_Energy_ev	-0.786
PM7_Electrophilicity_ev	7.431758269720102
OPENEYE_Name	(3~{R})-~{N}-cyclopropyl-1-[3-(1,1-dimethyl-2-oxo-2-piperazin-4-ium-1-yl-ethoxy)phenyl]-~{N}-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC(C(=O)N2CC[NH2+]CC2)(C)C)N3CCCC(C3)C(=O)N(C4CC4)Cc5ccc(cc5)c6ccnc7c6cc[nH]7
Canonical_SMILES	O=C(N(C1CC1)Cc1ccc(cc1)c1ccnc2c1cc[nH]2)[C@@H]1CCCN(C1)c1cccc(c1)OC(C(=O)N1CC[NH2+]CC1)(C)C
InChI	1/C37H44N6O3/c1-37(2,36(45)41-21-18-38-19-22-41)46-31-7-3-6-30(23-31)42-20-4-5-28(25-42)35(44)43(29-12-13-29)24-26-8-10-27(11-9-26)32-14-16-39-34-33(32)15-17-40-34/h3,6-11,14-17,23,28-29,38H,4-5,12-13,18-22,24-25H2,1-2H3,(H,39,40)/p+1/fC37H45N6O3/h38,40H/q+1
InChI_3D	1S/C37H44N6O3/c1-37(2,36(45)41-21-18-38-19-22-41)46-31-7-3-6-30(23-31)42-20-4-5-28(25-42)35(44)43(29-12-13-29)24-26-8-10-27(11-9-26)32-14-16-39-34-33(32)15-17-40-34/h3,6-11,14-17,23,28-29,38H,4-5,12-13,18-22,24-25H2,1-2H3,(H,39,40)/p+1/t28-/m1/s1
AuxInfo	1/1/N:34,35,1,22,23,6,7,4,5,2,3,24,25,8,9,11,12,27,28,26,29,30,10,36,31,16,14,32,33,17,18,15,13,19,20,21,37,40,38,39,42,41,43,44,45,46/E:(1,2)(8,9)(10,11)(12,13)(18,19)(21,22)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;d8;d9;s9;s2d3;s8d13s14;s4d5;s6d10;d7s10;s13;;;;s22;;s24;s22;;;s27;s28;;s20s23s31;s24s25;;;s16;s21s34s35;s11d19;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;s40;/rC:-3.9515,7.0729,0;1.7355,2.0054,0;.0005,2.0054,0;1.7355,3.0106,0;.0005,3.0106,0;-2.9673,7.2499,0;-4.598,7.8426,0;;2.6938,.311,0;-3.2695,8.9585,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.868,3.5183,0;-2.623,8.1888,0;-4.2603,8.7893,0;1.736,-1.0071,0;.002,6.0183,0;-7.3553,9.7811,0;-.2976,9.4772,0;.3422,8.7087,0;3.0281,5.6263,0;3.3705,6.5658,0;-1.2877,9.3036,0;-7.651,6.4278,0;-9.2815,7.0203,0;-7.3077,7.3724,0;-8.9382,7.965,0;-.9881,7.5947,0;.002,7.7683,0;2.3835,6.3933,0;-6.5447,10.94,0;-6.1964,8.9705,0;.868,4.5183,0;-6.3705,9.9552,0;.868,-1.5037,0;2.6938,-1.3184,0;-8.6396,6.2471,0;-1.638,8.3615,0;-7.953,8.1364,0;.868,5.5183,0;-.864,5.5183,0;-7.9984,10.5469,0;-5.3858,10.1294,0;-4.1216,6.6027,0;2.1682,1.7548,0;-.4321,1.7548,0;2.1692,3.2593,0;-.4332,3.2593,0;-2.6457,6.867,0;-5.0901,7.7541,0;-.4337,.2487,0;2.8483,.7865,0;-3.0973,9.4279,0;-.4327,-1.2564,0;3.7858,-.5036,0;.1361,9.726,0;-.4678,9.9474,0;.7752,8.4587,0;.6643,9.0911,0;3.4611,5.3763,0;2.7068,5.2431,0;3.371,7.0658,0;3.8628,6.4787,0;-1.2863,9.8036,0;-1.7797,9.3929,0;-7.1584,6.3421,0;-7.6489,5.9278,0;-9.6042,6.6384,0;-9.7142,7.2709,0;-6.9872,7.7562,0;-6.8744,7.123,0;-9.4306,8.052,0;-8.9375,8.465,0;-1.4204,7.3434,0;-.8166,7.125,0;.4945,7.682,0;2.2129,6.8633,0;-7.037,10.8529,0;-6.0523,11.027,0;-6.6317,11.4323,0;-5.7041,9.0576,0;-6.6888,8.8835,0;-6.1094,8.4782,0;1.368,4.5183,0;.368,4.5183,0;2.8483,-1.7939,0;-8.4675,5.7776,0;-9.073,5.9977,0;
Duplicates	CHEMBL5187855_m2_p7;CHEMBL5222026_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p7.sdf