CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198349_p0 (2541269)

Formula C₃₁H₃₃N₅O₂S

MW 539.69

InChIKey KODBLYGFRKCPBS-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 7.2173

PSA 89.71

MR 167.547

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.68939

PM7_Total_Energy_ev -5950.27231

PM7_Electronic_Energy_ev -60184.40884

PM7_Dipole_Debye 1.27611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.775

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 525

PM7_COSMO_Volue_cubic_ang 637.64

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 7.775

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 2.601964652589528

OPENEYE_Name ~{N}-(2-isopropylsulfonylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-4-amine

SMILES c1ccc(c(c1)Nc2ccnc3c2c4cc(ccc4[nH]3)c5ccc(cc5)N6CCN(CC6)C)S(=O)(=O)C(C)C

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)c1c(ccnc1[nH]2)Nc1ccccc1S(=O)(=O)C(C)C

InChI 1/C31H33N5O2S/c1-21(2)39(37,38)29-7-5-4-6-27(29)33-28-14-15-32-31-30(28)25-20-23(10-13-26(25)34-31)22-8-11-24(12-9-22)36-18-16-35(3)17-19-36/h4-15,20-21H,16-19H2,1-3H3,(H2,32,33,34)/f/h33-34H

InChI_3D 1S/C31H33N5O2S/c1-21(2)39(37,38)29-7-5-4-6-27(29)33-28-14-15-32-31-30(28)25-20-23(10-13-26(25)34-31)22-8-11-24(12-9-22)36-18-16-35(3)17-19-36/h4-15,20-21H,16-19H2,1-3H3,(H2,32,33,34)

AuxInfo 1/1/N:28,29,30,1,2,9,10,4,5,3,7,8,6,11,13,26,27,24,25,12,31,16,17,19,14,18,20,21,22,15,23,32,36,33,35,34,37,38,39/E:(1,2)(8,9)(11,12)(16,17)(18,19)(37,38)/F:m/E:m/CRV:39.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s2;;;d11;s12;s14;s4d5;s3d12s16;s6d14;s7d8;d9;s11d15;d10s20;s15;;;s24;s25;;;;s28s29;s13d23;s18s23;s19s24s25;s26s27s30;s20s21;;;s22s31d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s36;/rC:-5.6711,-3.368,0;-5.3708,-4.3218,0;;1.3212,-1.5081,0;.0212,-2.6571,0;-.6715,.7607,0;1.9869,-2.2613,0;.6869,-3.4102,0;-4.9994,-2.6271,0;-4.3889,-4.537,0;-4.6369,-.9329,0;-1.3124,-1.1604,0;-4.9434,.0258,0;-1.9803,-.4068,0;-2.9803,-.4033,0;.3417,-1.7098,0;-.3205,-.9605,0;-1.6599,.5538,0;1.6731,-3.2162,0;-4.0175,-2.8422,0;-3.6518,-1.1492,0;-3.7073,-3.7983,0;-3.2868,.5554,0;3.3148,-3.7639,0;2.0149,-4.9127,0;3.9804,-4.517,0;2.6805,-5.6659,0;-1.9676,-5.2032,0;-.7768,-4.4404,0;4.3288,-6.221,0;-1.7536,-4.2263,0;-4.2648,.7681,0;-2.4768,1.1478,0;2.3353,-3.9655,0;3.6666,-5.4717,0;-3.3459,-2.1013,0;-2.5164,-3.0355,0;-2.9445,-4.9891,0;-2.7304,-4.0123,0;-6.1595,-3.261,0;-5.7082,-4.6908,0;.49,.0996,0;1.4794,-1.0338,0;-.469,-2.7558,0;-.5139,1.2352,0;2.4766,-2.1604,0;.5266,-3.8839,0;-5.1516,-2.1508,0;-4.2387,-5.0139,0;-4.9736,-1.3026,0;-1.4713,-1.6345,0;-5.4318,.1328,0;3.1309,-3.2989,0;3.741,-3.5025,0;1.7031,-5.3036,0;1.5761,-4.6731,0;4.2911,-4.1253,0;4.4206,-4.7541,0;2.8618,-6.1319,0;2.2536,-5.9261,0;-1.4792,-5.3102,0;-2.4561,-5.0961,0;-2.0747,-5.6916,0;-.8838,-4.9288,0;-.6698,-3.9519,0;-.2884,-4.5474,0;4.7035,-5.8899,0;3.9542,-6.5521,0;4.6599,-6.5956,0;-1.6466,-3.7379,0;-2.4775,1.6478,0;-2.8572,-2.2068,0;

Duplicates CHEMBL5198349_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198349_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198349_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198349_p0.sdf

Formula	C₃₁H₃₃N₅O₂S
MW	539.69
InChIKey	KODBLYGFRKCPBS-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	7.2173
PSA	89.71
MR	167.547
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.68939
PM7_Total_Energy_ev	-5950.27231
PM7_Electronic_Energy_ev	-60184.40884
PM7_Dipole_Debye	1.27611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.775
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	525
PM7_COSMO_Volue_cubic_ang	637.64
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	7.775
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	2.601964652589528
OPENEYE_Name	~{N}-(2-isopropylsulfonylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-4-amine
SMILES	c1ccc(c(c1)Nc2ccnc3c2c4cc(ccc4[nH]3)c5ccc(cc5)N6CCN(CC6)C)S(=O)(=O)C(C)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)c1c(ccnc1[nH]2)Nc1ccccc1S(=O)(=O)C(C)C
InChI	1/C31H33N5O2S/c1-21(2)39(37,38)29-7-5-4-6-27(29)33-28-14-15-32-31-30(28)25-20-23(10-13-26(25)34-31)22-8-11-24(12-9-22)36-18-16-35(3)17-19-36/h4-15,20-21H,16-19H2,1-3H3,(H2,32,33,34)/f/h33-34H
InChI_3D	1S/C31H33N5O2S/c1-21(2)39(37,38)29-7-5-4-6-27(29)33-28-14-15-32-31-30(28)25-20-23(10-13-26(25)34-31)22-8-11-24(12-9-22)36-18-16-35(3)17-19-36/h4-15,20-21H,16-19H2,1-3H3,(H2,32,33,34)
AuxInfo	1/1/N:28,29,30,1,2,9,10,4,5,3,7,8,6,11,13,26,27,24,25,12,31,16,17,19,14,18,20,21,22,15,23,32,36,33,35,34,37,38,39/E:(1,2)(8,9)(11,12)(16,17)(18,19)(37,38)/F:m/E:m/CRV:39.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4;s5;s1;s2;;;d11;s12;s14;s4d5;s3d12s16;s6d14;s7d8;d9;s11d15;d10s20;s15;;;s24;s25;;;;s28s29;s13d23;s18s23;s19s24s25;s26s27s30;s20s21;;;s22s31d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s36;/rC:-5.6711,-3.368,0;-5.3708,-4.3218,0;;1.3212,-1.5081,0;.0212,-2.6571,0;-.6715,.7607,0;1.9869,-2.2613,0;.6869,-3.4102,0;-4.9994,-2.6271,0;-4.3889,-4.537,0;-4.6369,-.9329,0;-1.3124,-1.1604,0;-4.9434,.0258,0;-1.9803,-.4068,0;-2.9803,-.4033,0;.3417,-1.7098,0;-.3205,-.9605,0;-1.6599,.5538,0;1.6731,-3.2162,0;-4.0175,-2.8422,0;-3.6518,-1.1492,0;-3.7073,-3.7983,0;-3.2868,.5554,0;3.3148,-3.7639,0;2.0149,-4.9127,0;3.9804,-4.517,0;2.6805,-5.6659,0;-1.9676,-5.2032,0;-.7768,-4.4404,0;4.3288,-6.221,0;-1.7536,-4.2263,0;-4.2648,.7681,0;-2.4768,1.1478,0;2.3353,-3.9655,0;3.6666,-5.4717,0;-3.3459,-2.1013,0;-2.5164,-3.0355,0;-2.9445,-4.9891,0;-2.7304,-4.0123,0;-6.1595,-3.261,0;-5.7082,-4.6908,0;.49,.0996,0;1.4794,-1.0338,0;-.469,-2.7558,0;-.5139,1.2352,0;2.4766,-2.1604,0;.5266,-3.8839,0;-5.1516,-2.1508,0;-4.2387,-5.0139,0;-4.9736,-1.3026,0;-1.4713,-1.6345,0;-5.4318,.1328,0;3.1309,-3.2989,0;3.741,-3.5025,0;1.7031,-5.3036,0;1.5761,-4.6731,0;4.2911,-4.1253,0;4.4206,-4.7541,0;2.8618,-6.1319,0;2.2536,-5.9261,0;-1.4792,-5.3102,0;-2.4561,-5.0961,0;-2.0747,-5.6916,0;-.8838,-4.9288,0;-.6698,-3.9519,0;-.2884,-4.5474,0;4.7035,-5.8899,0;3.9542,-6.5521,0;4.6599,-6.5956,0;-1.6466,-3.7379,0;-2.4775,1.6478,0;-2.8572,-2.2068,0;
Duplicates	CHEMBL5198349_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198349_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198349_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198349_p0.sdf