CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100481_p0_t0 (502)

Formula C₂₆H₃₁N₅O

MW 429.56

InChIKey SKNPJRMJANYTMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.547

PSA 57.42

MR 138.453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.6055

PM7_Total_Energy_ev -4835.90499

PM7_Electronic_Energy_ev -42902.1384

PM7_Dipole_Debye 5.45911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 463.85

PM7_COSMO_Volue_cubic_ang 535.98

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 2.96155249788315

OPENEYE_Name 3-[2-[4-(4-isopropylphenyl)piperazin-1-yl]ethyl]-2-methyl-pyrimido[5,4-b]indol-4-ol

SMILES c1cc(ccc1C(C)C)N2CCN(CC2)CCn3c(c-4nc5ccccc5c4nc3C)O

Canonical_SMILES CC(c1ccc(cc1)N1CCN(CC1)CCn1c(C)nc2c(c1O)nc1c2cccc1)C

InChI 1/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,32H,12-17H2,1-3H3

InChI_3D 1S/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,32H,12-17H2,1-3H3

AuxInfo 1/0/N:22,23,21,7,8,9,10,1,2,3,4,19,20,25,17,18,24,26,16,5,6,11,15,12,13,14,28,27,31,29,30,32/E:(1,2)(8,9)(10,11)(12,13)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s9;d11;s12;d13;s10s11;;;;s17;s18;s16;;;;s24;s5s22s23;s13d15;s12d16;s6s17s18;s14s16s24;s19s20s25;s14;s1;s2;s3;s4;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;/rC:-12.1068,2.4825,0;-12.4779,.7877,0;-11.1249,2.2675,0;-11.496,.5727,0;-12.7783,1.7415,0;-10.8145,1.3115,0;-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.6599,.5538,0;-4.6369,-.9329,0;-9.166,1.8384,0;-9.5371,.1438,0;-8.1842,1.6234,0;-8.5553,-.0712,0;-5.3103,-1.6722,0;-14.7017,1.139,0;-14.2739,3.0927,0;-5.9203,.2397,0;-6.8971,.4536,0;-14.4878,2.1159,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-9.8376,1.0976,0;-4.9434,.0258,0;-7.874,.6675,0;-4.568,1.721,0;-12.2591,2.9588,0;-12.8153,.4187,0;-10.7891,2.638,0;-11.3458,.0957,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-9.5889,2.1052,0;-8.9763,2.301,0;-9.5581,-.3558,0;-10.0328,.0782,0;-8.1646,2.123,0;-7.6889,1.6919,0;-8.1339,-.3404,0;-8.7463,-.5333,0;-5.6799,-1.3355,0;-4.9406,-2.0089,0;-5.6469,-2.0419,0;-14.2133,1.0321,0;-15.1902,1.246,0;-14.8087,.6506,0;-14.7623,3.1997,0;-13.7855,2.9858,0;-14.167,3.5812,0;-5.8133,.7281,0;-6.0272,-.2487,0;-7.0041,-.0348,0;-6.7901,.9421,0;-14.9763,2.2228,0;-5.0564,1.828,0;

Duplicates CHEMBL100481_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t0.sdf

Formula	C₂₆H₃₁N₅O
MW	429.56
InChIKey	SKNPJRMJANYTMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.547
PSA	57.42
MR	138.453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.6055
PM7_Total_Energy_ev	-4835.90499
PM7_Electronic_Energy_ev	-42902.1384
PM7_Dipole_Debye	5.45911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	463.85
PM7_COSMO_Volue_cubic_ang	535.98
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	2.96155249788315
OPENEYE_Name	3-[2-[4-(4-isopropylphenyl)piperazin-1-yl]ethyl]-2-methyl-pyrimido[5,4-b]indol-4-ol
SMILES	c1cc(ccc1C(C)C)N2CCN(CC2)CCn3c(c-4nc5ccccc5c4nc3C)O
Canonical_SMILES	CC(c1ccc(cc1)N1CCN(CC1)CCn1c(C)nc2c(c1O)nc1c2cccc1)C
InChI	1/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,32H,12-17H2,1-3H3
InChI_3D	1S/C26H31N5O/c1-18(2)20-8-10-21(11-9-20)30-15-12-29(13-16-30)14-17-31-19(3)27-24-22-6-4-5-7-23(22)28-25(24)26(31)32/h4-11,18,32H,12-17H2,1-3H3
AuxInfo	1/0/N:22,23,21,7,8,9,10,1,2,3,4,19,20,25,17,18,24,26,16,5,6,11,15,12,13,14,28,27,31,29,30,32/E:(1,2)(8,9)(10,11)(12,13)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s9;d11;s12;d13;s10s11;;;;s17;s18;s16;;;;s24;s5s22s23;s13d15;s12d16;s6s17s18;s14s16s24;s19s20s25;s14;s1;s2;s3;s4;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;/rC:-12.1068,2.4825,0;-12.4779,.7877,0;-11.1249,2.2675,0;-11.496,.5727,0;-12.7783,1.7415,0;-10.8145,1.3115,0;-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.6599,.5538,0;-4.6369,-.9329,0;-9.166,1.8384,0;-9.5371,.1438,0;-8.1842,1.6234,0;-8.5553,-.0712,0;-5.3103,-1.6722,0;-14.7017,1.139,0;-14.2739,3.0927,0;-5.9203,.2397,0;-6.8971,.4536,0;-14.4878,2.1159,0;-2.4768,1.1478,0;-3.6518,-1.1492,0;-9.8376,1.0976,0;-4.9434,.0258,0;-7.874,.6675,0;-4.568,1.721,0;-12.2591,2.9588,0;-12.8153,.4187,0;-10.7891,2.638,0;-11.3458,.0957,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-9.5889,2.1052,0;-8.9763,2.301,0;-9.5581,-.3558,0;-10.0328,.0782,0;-8.1646,2.123,0;-7.6889,1.6919,0;-8.1339,-.3404,0;-8.7463,-.5333,0;-5.6799,-1.3355,0;-4.9406,-2.0089,0;-5.6469,-2.0419,0;-14.2133,1.0321,0;-15.1902,1.246,0;-14.8087,.6506,0;-14.7623,3.1997,0;-13.7855,2.9858,0;-14.167,3.5812,0;-5.8133,.7281,0;-6.0272,-.2487,0;-7.0041,-.0348,0;-6.7901,.9421,0;-14.9763,2.2228,0;-5.0564,1.828,0;
Duplicates	CHEMBL100481_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100481_p0_t0.sdf