CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187855_m2_p0 (2529795)

Formula C₃₇H₄₄N₆O₃

MW 620.79

InChIKey KAMHMQDDTOXEHR-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 5.48802

PM7_Total_Energy_ev -7139.93931

PM7_Electronic_Energy_ev -77786.90144

PM7_Dipole_Debye 8.73504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.008

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 624.94

PM7_COSMO_Volue_cubic_ang 770.43

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.008

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 2.6429682031142345

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-4-yl)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(cc(c1)OC(C(=O)N2CCNCC2)(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)N1CCNCC1)(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)/f/h40H

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)/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.2849,7.011,0;-7.6544,6.4185,0;-8.9416,7.9557,0;-7.3111,7.3631,0;-.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;-9.6054,6.6272,0;-9.7183,7.2604,0;-7.1621,6.3314,0;-7.6551,5.9185,0;-9.4342,8.0413,0;-8.9437,8.4557,0;-6.9884,7.7451,0;-6.8785,7.1125,0;-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;-8.8104,5.7771,0;

Duplicates CHEMBL5187855_m2_p0;CHEMBL5222026_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p0.sdf

Formula	C₃₇H₄₄N₆O₃
MW	620.79
InChIKey	KAMHMQDDTOXEHR-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	5.48802
PM7_Total_Energy_ev	-7139.93931
PM7_Electronic_Energy_ev	-77786.90144
PM7_Dipole_Debye	8.73504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.008
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	624.94
PM7_COSMO_Volue_cubic_ang	770.43
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.008
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	2.6429682031142345
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-4-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC(C(=O)N2CCNCC2)(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)N1CCNCC1)(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)/f/h40H
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)/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.2849,7.011,0;-7.6544,6.4185,0;-8.9416,7.9557,0;-7.3111,7.3631,0;-.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;-9.6054,6.6272,0;-9.7183,7.2604,0;-7.1621,6.3314,0;-7.6551,5.9185,0;-9.4342,8.0413,0;-8.9437,8.4557,0;-6.9884,7.7451,0;-6.8785,7.1125,0;-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;-8.8104,5.7771,0;
Duplicates	CHEMBL5187855_m2_p0;CHEMBL5222026_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187855_m2_p0.sdf