CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189057 (2531089)

Formula C₃₁H₃₅N₅O₂

MW 509.65

InChIKey NRCUFWYMSUHXSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.69

logP 6.1909

PSA 66.99

MR 151.593

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.1887

PM7_Total_Energy_ev -5799.44783

PM7_Electronic_Energy_ev -61577.42539

PM7_Dipole_Debye 5.15689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 500.4

PM7_COSMO_Volue_cubic_ang 639.75

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 2.9487945009121708

OPENEYE_Name 3-(3,5-dimethyltriazol-4-yl)-7-(1-methoxy-1-methyl-ethyl)-5-[(~{S})-phenyl(tetrahydropyran-4-yl)methyl]pyrido[3,2-b]indole

SMILES c1ccc(cc1)C(C2CCOCC2)n3c4cc(cnc4c5c3cc(cc5)C(C)(C)OC)c6c(nnn6C)C

Canonical_SMILES COC(c1ccc2c(c1)n([C@H](c1ccccc1)C1CCOCC1)c1c2ncc(c1)c1c(C)nnn1C)(C)C

InChI 1/C31H35N5O2/c1-20-29(35(4)34-33-20)23-17-27-28(32-19-23)25-12-11-24(31(2,3)37-5)18-26(25)36(27)30(21-9-7-6-8-10-21)22-13-15-38-16-14-22/h6-12,17-19,22,30H,13-16H2,1-5H3

InChI_3D 1S/C31H35N5O2/c1-20-29(35(4)34-33-20)23-17-27-28(32-19-23)25-12-11-24(31(2,3)37-5)18-26(25)36(27)30(21-9-7-6-8-10-21)22-13-15-38-16-14-22/h6-12,17-19,22,30H,13-16H2,1-5H3/t30-/m1/s1

AuxInfo 1/0/N:25,26,27,28,29,1,2,3,5,6,7,4,20,21,22,23,8,9,10,19,13,24,12,14,11,17,16,15,18,30,31,32,33,34,36,35,38,37/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;d8s10;d5s6;s7d9;s11;s8d15;s9d11;s12;d18;;;s20;s21;s20s21;s19;;;;;s13s24;s14s26s27;d10s15;s19;d33;s16s17s30;s18s28s34;s22s23;s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:5.4746,2.8761,0;4.9759,3.743,0;4.9783,2.008,0;3.631,-1.1862,0;3.9707,3.7416,0;3.9731,2.0066,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;.3065,-.9587,0;2.9631,-.4326,0;;3.4642,2.8734,0;4.9434,-.0258,0;1.9631,-.4291,0;1.6566,.5296,0;3.2835,.528,0;-.9769,.2139,0;-1.722,-.4529,0;2.8062,5.5609,0;1.4775,4.4451,0;2.1597,6.3306,0;.8311,5.2148,0;2.4618,4.622,0;-1.6219,-1.4478,0;6.4591,1.3028,0;6.8575,-.6571,0;-.8691,1.9939,0;8.6182,.7213,0;2.4642,2.872,0;6.6583,.3228,0;1.2916,-1.175,0;-2.5865,.0529,0;-2.375,1.0318,0;2.4666,1.122,0;-1.3753,1.1315,0;1.1689,6.1615,0;7.6383,.5221,0;5.9746,2.8768,0;5.2259,4.176,0;5.2295,1.5757,0;3.4721,-1.6603,0;3.7214,4.175,0;3.725,1.5725,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;-.0302,-1.3284,0;3.2388,5.3102,0;3.1278,5.9437,0;1.0449,4.1945,0;1.6496,3.9756,0;2.5931,6.58,0;1.9904,6.8011,0;.397,5.463,0;.5106,4.8311,0;2.9541,4.5349,0;-2.1194,-1.4979,0;-1.1244,-1.3978,0;-1.5718,-1.9453,0;5.9691,1.2032,0;6.9491,1.4024,0;6.3595,1.7928,0;7.3475,-.5575,0;6.3676,-.7567,0;6.9572,-1.1471,0;-.4379,1.7407,0;-1.3003,2.247,0;-.6159,2.4251,0;8.5186,1.2113,0;8.7178,.2313,0;9.1082,.8209,0;1.9642,2.8713,0;

Duplicates CHEMBL5189057

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189057.sdf

Formula	C₃₁H₃₅N₅O₂
MW	509.65
InChIKey	NRCUFWYMSUHXSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.69
logP	6.1909
PSA	66.99
MR	151.593
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.1887
PM7_Total_Energy_ev	-5799.44783
PM7_Electronic_Energy_ev	-61577.42539
PM7_Dipole_Debye	5.15689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	500.4
PM7_COSMO_Volue_cubic_ang	639.75
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	2.9487945009121708
OPENEYE_Name	3-(3,5-dimethyltriazol-4-yl)-7-(1-methoxy-1-methyl-ethyl)-5-[(~{S})-phenyl(tetrahydropyran-4-yl)methyl]pyrido[3,2-b]indole
SMILES	c1ccc(cc1)C(C2CCOCC2)n3c4cc(cnc4c5c3cc(cc5)C(C)(C)OC)c6c(nnn6C)C
Canonical_SMILES	COC(c1ccc2c(c1)n([C@H](c1ccccc1)C1CCOCC1)c1c2ncc(c1)c1c(C)nnn1C)(C)C
InChI	1/C31H35N5O2/c1-20-29(35(4)34-33-20)23-17-27-28(32-19-23)25-12-11-24(31(2,3)37-5)18-26(25)36(27)30(21-9-7-6-8-10-21)22-13-15-38-16-14-22/h6-12,17-19,22,30H,13-16H2,1-5H3
InChI_3D	1S/C31H35N5O2/c1-20-29(35(4)34-33-20)23-17-27-28(32-19-23)25-12-11-24(31(2,3)37-5)18-26(25)36(27)30(21-9-7-6-8-10-21)22-13-15-38-16-14-22/h6-12,17-19,22,30H,13-16H2,1-5H3/t30-/m1/s1
AuxInfo	1/0/N:25,26,27,28,29,1,2,3,5,6,7,4,20,21,22,23,8,9,10,19,13,24,12,14,11,17,16,15,18,30,31,32,33,34,36,35,38,37/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;d8s10;d5s6;s7d9;s11;s8d15;s9d11;s12;d18;;;s20;s21;s20s21;s19;;;;;s13s24;s14s26s27;d10s15;s19;d33;s16s17s30;s18s28s34;s22s23;s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;/rC:5.4746,2.8761,0;4.9759,3.743,0;4.9783,2.008,0;3.631,-1.1862,0;3.9707,3.7416,0;3.9731,2.0066,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;.3065,-.9587,0;2.9631,-.4326,0;;3.4642,2.8734,0;4.9434,-.0258,0;1.9631,-.4291,0;1.6566,.5296,0;3.2835,.528,0;-.9769,.2139,0;-1.722,-.4529,0;2.8062,5.5609,0;1.4775,4.4451,0;2.1597,6.3306,0;.8311,5.2148,0;2.4618,4.622,0;-1.6219,-1.4478,0;6.4591,1.3028,0;6.8575,-.6571,0;-.8691,1.9939,0;8.6182,.7213,0;2.4642,2.872,0;6.6583,.3228,0;1.2916,-1.175,0;-2.5865,.0529,0;-2.375,1.0318,0;2.4666,1.122,0;-1.3753,1.1315,0;1.1689,6.1615,0;7.6383,.5221,0;5.9746,2.8768,0;5.2259,4.176,0;5.2295,1.5757,0;3.4721,-1.6603,0;3.7214,4.175,0;3.725,1.5725,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;-.0302,-1.3284,0;3.2388,5.3102,0;3.1278,5.9437,0;1.0449,4.1945,0;1.6496,3.9756,0;2.5931,6.58,0;1.9904,6.8011,0;.397,5.463,0;.5106,4.8311,0;2.9541,4.5349,0;-2.1194,-1.4979,0;-1.1244,-1.3978,0;-1.5718,-1.9453,0;5.9691,1.2032,0;6.9491,1.4024,0;6.3595,1.7928,0;7.3475,-.5575,0;6.3676,-.7567,0;6.9572,-1.1471,0;-.4379,1.7407,0;-1.3003,2.247,0;-.6159,2.4251,0;8.5186,1.2113,0;8.7178,.2313,0;9.1082,.8209,0;1.9642,2.8713,0;
Duplicates	CHEMBL5189057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189057.sdf