CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192073_m1_p0 (2534440)

Formula C₂₇H₂₉N₅O₂S

MW 487.62

InChIKey YMVMKSJHKSHGNH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 5.367

PSA 96.44

MR 145.319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.64712

PM7_Total_Energy_ev -5403.8322

PM7_Electronic_Energy_ev -48872.75069

PM7_Dipole_Debye 3.05313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 495.75

PM7_COSMO_Volue_cubic_ang 575.11

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 2.6702860250135942

OPENEYE_Name 4-[4-[5-methoxy-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]butyl]morpholine

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCCCN6CCOCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CCCCN1CCOCC1)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)

AuxInfo 1/1/N:23,25,24,1,2,4,3,6,27,26,19,20,21,22,5,7,8,9,15,10,11,12,13,16,14,17,18,28,30,29,32,31,34,33,35/E:(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s19;s20;;;s24;s24;s25;d6s17;s16d18;s7s17;s8s14s26;s19s20s27;s21s22;s15s23;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;3.2858,-.5036,0;1.7365,4.1462,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6938,.311,0;2.6944,3.8349,0;2.6945,5.4645,0;4.6902,5.671,0;3.0028,1.262,0;1.736,-1.0071,0;3.0033,2.8839,0;-2.2006,9.0868,0;-3.2205,7.6832,0;-3.0137,9.6777,0;-4.0337,8.2742,0;6.2714,4.9641,0;.1188,6.329,0;-.6902,6.9168,0;.9278,5.7411,0;-1.4991,7.5047,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.3081,8.0925,0;-3.9344,9.2744,0;5.6848,5.774,0;3.9583,2.5725,0;-.4337,.2487,0;.868,1.0079,0;2.8043,6.7901,0;4.3038,6.9409,0;4.5745,4.3537,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.332,3.8524,0;4.3575,1.2777,0;-1.7202,8.948,0;-1.9809,9.5359,0;-3.5799,7.3356,0;-2.9401,7.2692,0;-2.6533,10.0243,0;-3.2917,10.0933,0;-4.5148,8.4101,0;-4.252,7.8243,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;-.1751,5.9245,0;.4127,6.7334,0;-.3962,7.3213,0;-.9841,6.5123,0;.6338,5.3366,0;1.2217,6.1456,0;-1.2052,7.9092,0;-1.793,7.1002,0;2.8483,-1.7939,0;

Duplicates CHEMBL5192073_m1_p0;CHEMBL5222463_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p0.sdf

Formula	C₂₇H₂₉N₅O₂S
MW	487.62
InChIKey	YMVMKSJHKSHGNH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	5.367
PSA	96.44
MR	145.319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.64712
PM7_Total_Energy_ev	-5403.8322
PM7_Electronic_Energy_ev	-48872.75069
PM7_Dipole_Debye	3.05313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	495.75
PM7_COSMO_Volue_cubic_ang	575.11
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	2.6702860250135942
OPENEYE_Name	4-[4-[5-methoxy-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]butyl]morpholine
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCCCN6CCOCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CCCCN1CCOCC1)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)
AuxInfo	1/1/N:23,25,24,1,2,4,3,6,27,26,19,20,21,22,5,7,8,9,15,10,11,12,13,16,14,17,18,28,30,29,32,31,34,33,35/E:(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s19;s20;;;s24;s24;s25;d6s17;s16d18;s7s17;s8s14s26;s19s20s27;s21s22;s15s23;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;3.2858,-.5036,0;1.7365,4.1462,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6938,.311,0;2.6944,3.8349,0;2.6945,5.4645,0;4.6902,5.671,0;3.0028,1.262,0;1.736,-1.0071,0;3.0033,2.8839,0;-2.2006,9.0868,0;-3.2205,7.6832,0;-3.0137,9.6777,0;-4.0337,8.2742,0;6.2714,4.9641,0;.1188,6.329,0;-.6902,6.9168,0;.9278,5.7411,0;-1.4991,7.5047,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.3081,8.0925,0;-3.9344,9.2744,0;5.6848,5.774,0;3.9583,2.5725,0;-.4337,.2487,0;.868,1.0079,0;2.8043,6.7901,0;4.3038,6.9409,0;4.5745,4.3537,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.332,3.8524,0;4.3575,1.2777,0;-1.7202,8.948,0;-1.9809,9.5359,0;-3.5799,7.3356,0;-2.9401,7.2692,0;-2.6533,10.0243,0;-3.2917,10.0933,0;-4.5148,8.4101,0;-4.252,7.8243,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;-.1751,5.9245,0;.4127,6.7334,0;-.3962,7.3213,0;-.9841,6.5123,0;.6338,5.3366,0;1.2217,6.1456,0;-1.2052,7.9092,0;-1.793,7.1002,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5192073_m1_p0;CHEMBL5222463_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p0.sdf