CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15435 (12462)

Formula C₃₀H₃₃N₅O₂

MW 495.62

InChIKey KGERZPVQIRYWRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.5368

PSA 77.99

MR 146.863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.36031

PM7_Total_Energy_ev -5649.98659

PM7_Electronic_Energy_ev -58753.56596

PM7_Dipole_Debye 6.57949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 486.51

PM7_COSMO_Volue_cubic_ang 618.54

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.929338845401174

OPENEYE_Name 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(~{S})-phenyl(tetrahydropyran-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

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

Canonical_SMILES Cc1nnn(c1c1cnc2c(c1)n([C@H](c1ccccc1)C1CCOCC1)c1c2ccc(c1)C(O)(C)C)C

InChI 1/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3

InChI_3D 1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1

AuxInfo 1/0/N:25,26,27,28,1,2,3,5,6,7,4,20,21,22,23,8,9,10,19,13,24,12,14,11,17,16,15,18,29,30,31,32,33,35,34,37,36/E:(2,3)(6,7)(8,9)(12,13)(14,15)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;d8s10;d5s6;s7d9;s11;s8d15;s9d11;s12;d18;;;s20;s21;s20s21;s19;;;;s13s24;s14s26s27;d10s15;s19;d32;s16s17s29;s18s28s33;s22s23;s30;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;s37;/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;6.8575,-.6571,0;7.6383,.5221,0;-.8691,1.9939,0;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;6.4591,1.3028,0;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;7.3475,-.5575,0;6.3676,-.7567,0;6.9572,-1.1471,0;7.5387,1.012,0;7.7379,.0321,0;8.1283,.6217,0;-.4379,1.7407,0;-1.3003,2.247,0;-.6159,2.4251,0;1.9642,2.8713,0;6.8336,1.6341,0;

Duplicates DB15435

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15435.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15435.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15435.sdf

Formula	C₃₀H₃₃N₅O₂
MW	495.62
InChIKey	KGERZPVQIRYWRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.5368
PSA	77.99
MR	146.863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.36031
PM7_Total_Energy_ev	-5649.98659
PM7_Electronic_Energy_ev	-58753.56596
PM7_Dipole_Debye	6.57949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	486.51
PM7_COSMO_Volue_cubic_ang	618.54
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.929338845401174
OPENEYE_Name	2-[3-(3,5-dimethyltriazol-4-yl)-5-[(~{S})-phenyl(tetrahydropyran-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILES	c1ccc(cc1)C(C2CCOCC2)n3c4cc(cnc4c5c3cc(cc5)C(C)(C)O)c6c(nnn6C)C
Canonical_SMILES	Cc1nnn(c1c1cnc2c(c1)n([C@H](c1ccccc1)C1CCOCC1)c1c2ccc(c1)C(O)(C)C)C
InChI	1/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3
InChI_3D	1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
AuxInfo	1/0/N:25,26,27,28,1,2,3,5,6,7,4,20,21,22,23,8,9,10,19,13,24,12,14,11,17,16,15,18,29,30,31,32,33,35,34,37,36/E:(2,3)(6,7)(8,9)(12,13)(14,15)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;d8s10;d5s6;s7d9;s11;s8d15;s9d11;s12;d18;;;s20;s21;s20s21;s19;;;;s13s24;s14s26s27;d10s15;s19;d32;s16s17s29;s18s28s33;s22s23;s30;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;s37;/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;6.8575,-.6571,0;7.6383,.5221,0;-.8691,1.9939,0;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;6.4591,1.3028,0;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;7.3475,-.5575,0;6.3676,-.7567,0;6.9572,-1.1471,0;7.5387,1.012,0;7.7379,.0321,0;8.1283,.6217,0;-.4379,1.7407,0;-1.3003,2.247,0;-.6159,2.4251,0;1.9642,2.8713,0;6.8336,1.6341,0;
Duplicates	DB15435
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15435.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15435.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15435.sdf