CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196227_p7 (2538991)

Formula C₃₃H₄₆N₇O₂

MW 572.77

InChIKey WVECETZAGYRDPF-URDADIQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.393

PSA 97.8

MR 185.677

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.03979

PM7_Total_Energy_ev -6562.06499

PM7_Electronic_Energy_ev -69107.16172

PM7_Dipole_Debye 34.70967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 617.43

PM7_COSMO_Volue_cubic_ang 726.99

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 5.464

PM7_Global_Hardness_ev 2.732

PM7_Global_Softness_ev 0.36603221083455345

PM7_Chemical_Potential_ev -6.371

PM7_Electronigativity_ev 6.371

PM7_Back_Donation_Energy_ev -0.683

PM7_Electrophilicity_ev 7.428558016105417

OPENEYE_Name (1~{S})-1-isopropyl-6-[6-(4-isopropylpiperazin-4-ium-1-yl)-3-pyridyl]-~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-2,3-dihydroindazole-4-carboxamide

SMILES c1cc(ncc1c2cc(c3c(c2)N(NC3)C(C)C)C(=O)NCc4c(cc([nH]c4=O)C)CCC)N5CC[NH+](CC5)C(C)C

Canonical_SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1CNN2C(C)C)c1ccc(nc1)N1CC[NH+](CC1)C(C)C

InChI 1/C33H45N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,21-22,36H,7-8,11-14,19-20H2,1-6H3,(H,35,41)(H,37,42)/p+1/fC33H46N7O2/h35,37-38H/q+1

InChI_3D 1S/C33H45N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,21-22,36H,7-8,11-14,19-20H2,1-6H3,(H,35,41)(H,37,42)/p+1

AuxInfo 1/1/N:24,27,28,25,26,23,31,29,1,2,21,22,19,20,12,3,4,5,30,18,33,32,15,13,6,7,8,14,9,10,11,17,16,34,40,36,35,39,38,37,42,41/E:(2,3)(4,5)(11,12)(13,14)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;s9;;;s19;s20;s15;;;;;;s13;s14;s24s29;s25s26;s27s28;s5d11;s15s16;s18;s10s32s36;s11s19s20;s21s22s33;s17s30;d16;d17;s1;s2;s3;s4;s5;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s36;s40;s39;/rC:-.8718,2.5033,0;-1.7372,3.0046,0;;.868,1.5137,0;-1.7373,.9994,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;-2.607,2.5007,0;.8688,-5.4992,0;.865,-4.4992,0;0,-3.9974,0;-.0013,-6.0026,0;-.8701,-4.5008,0;.8674,-1.4979,0;2.6938,-.3126,0;-3.468,4.002,0;-4.3376,2.5009,0;-4.3377,4.5058,0;-5.2073,3.0047,0;.0026,-7.0026,0;3.4618,-2.9969,0;4.1857,2.6721,0;2.2836,3.2902,0;-6.1433,6.597,0;-6.7454,5.3174,0;1.7306,-3.9984,0;.0006,-2.9974,0;2.5962,-3.4976,0;3.2346,2.9811,0;-5.8045,5.6562,0;-2.6114,1.4956,0;-.8751,-5.5059,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4722,3.002,0;-5.2116,4.0097,0;.0011,-1.9974,0;-1.7351,-3.999,0;1.7332,-1.9984,0;-.4392,2.7539,0;-1.7372,3.5046,0;-.4327,-.2506,0;.868,2.0137,0;-1.7351,.4994,0;1.3024,-5.7482,0;3.1268,-.5626,0;2.4904,-.7694,0;-2.9759,3.9135,0;-3.2958,4.4714,0;-4.6592,2.118,0;-4.0161,2.118,0;-4.015,4.8877,0;-4.657,4.8906,0;-5.6999,3.0904,0;-5.3781,2.5348,0;.5026,-7.0006,0;-.4974,-7.0045,0;.0045,-7.5026,0;3.2114,-2.5641,0;3.7122,-3.4297,0;3.8946,-2.7465,0;4.0312,2.1966,0;4.3402,3.1476,0;4.6612,2.5176,0;2.4381,3.7657,0;2.1291,2.8147,0;1.8081,3.4447,0;-5.6729,6.7664,0;-6.6138,6.4276,0;-6.3127,7.0675,0;-6.9148,5.7878,0;-6.576,4.8469,0;-7.2158,5.148,0;1.4802,-3.5656,0;1.981,-4.4312,0;-.4994,-2.9971,0;.5006,-2.9977,0;2.8466,-3.9304,0;2.3458,-3.0648,0;3.3892,3.4567,0;-5.3341,5.8256,0;-1.3079,-5.7563,0;3.7858,.5022,0;-.4317,-1.7472,0;-5.704,3.9226,0;

Duplicates CHEMBL5196227_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196227_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196227_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196227_p7.sdf

Formula	C₃₃H₄₆N₇O₂
MW	572.77
InChIKey	WVECETZAGYRDPF-URDADIQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.393
PSA	97.8
MR	185.677
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.03979
PM7_Total_Energy_ev	-6562.06499
PM7_Electronic_Energy_ev	-69107.16172
PM7_Dipole_Debye	34.70967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	617.43
PM7_COSMO_Volue_cubic_ang	726.99
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	5.464
PM7_Global_Hardness_ev	2.732
PM7_Global_Softness_ev	0.36603221083455345
PM7_Chemical_Potential_ev	-6.371
PM7_Electronigativity_ev	6.371
PM7_Back_Donation_Energy_ev	-0.683
PM7_Electrophilicity_ev	7.428558016105417
OPENEYE_Name	(1~{S})-1-isopropyl-6-[6-(4-isopropylpiperazin-4-ium-1-yl)-3-pyridyl]-~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-2,3-dihydroindazole-4-carboxamide
SMILES	c1cc(ncc1c2cc(c3c(c2)N(NC3)C(C)C)C(=O)NCc4c(cc([nH]c4=O)C)CCC)N5CC[NH+](CC5)C(C)C
Canonical_SMILES	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1CNN2C(C)C)c1ccc(nc1)N1CC[NH+](CC1)C(C)C
InChI	1/C33H45N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,21-22,36H,7-8,11-14,19-20H2,1-6H3,(H,35,41)(H,37,42)/p+1/fC33H46N7O2/h35,37-38H/q+1
InChI_3D	1S/C33H45N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,21-22,36H,7-8,11-14,19-20H2,1-6H3,(H,35,41)(H,37,42)/p+1
AuxInfo	1/1/N:24,27,28,25,26,23,31,29,1,2,21,22,19,20,12,3,4,5,30,18,33,32,15,13,6,7,8,14,9,10,11,17,16,34,40,36,35,39,38,37,42,41/E:(2,3)(4,5)(11,12)(13,14)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;s9;;;s19;s20;s15;;;;;;s13;s14;s24s29;s25s26;s27s28;s5d11;s15s16;s18;s10s32s36;s11s19s20;s21s22s33;s17s30;d16;d17;s1;s2;s3;s4;s5;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;s36;s40;s39;/rC:-.8718,2.5033,0;-1.7372,3.0046,0;;.868,1.5137,0;-1.7373,.9994,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;1.736,-.0013,0;1.736,1.0058,0;-2.607,2.5007,0;.8688,-5.4992,0;.865,-4.4992,0;0,-3.9974,0;-.0013,-6.0026,0;-.8701,-4.5008,0;.8674,-1.4979,0;2.6938,-.3126,0;-3.468,4.002,0;-4.3376,2.5009,0;-4.3377,4.5058,0;-5.2073,3.0047,0;.0026,-7.0026,0;3.4618,-2.9969,0;4.1857,2.6721,0;2.2836,3.2902,0;-6.1433,6.597,0;-6.7454,5.3174,0;1.7306,-3.9984,0;.0006,-2.9974,0;2.5962,-3.4976,0;3.2346,2.9811,0;-5.8045,5.6562,0;-2.6114,1.4956,0;-.8751,-5.5059,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4722,3.002,0;-5.2116,4.0097,0;.0011,-1.9974,0;-1.7351,-3.999,0;1.7332,-1.9984,0;-.4392,2.7539,0;-1.7372,3.5046,0;-.4327,-.2506,0;.868,2.0137,0;-1.7351,.4994,0;1.3024,-5.7482,0;3.1268,-.5626,0;2.4904,-.7694,0;-2.9759,3.9135,0;-3.2958,4.4714,0;-4.6592,2.118,0;-4.0161,2.118,0;-4.015,4.8877,0;-4.657,4.8906,0;-5.6999,3.0904,0;-5.3781,2.5348,0;.5026,-7.0006,0;-.4974,-7.0045,0;.0045,-7.5026,0;3.2114,-2.5641,0;3.7122,-3.4297,0;3.8946,-2.7465,0;4.0312,2.1966,0;4.3402,3.1476,0;4.6612,2.5176,0;2.4381,3.7657,0;2.1291,2.8147,0;1.8081,3.4447,0;-5.6729,6.7664,0;-6.6138,6.4276,0;-6.3127,7.0675,0;-6.9148,5.7878,0;-6.576,4.8469,0;-7.2158,5.148,0;1.4802,-3.5656,0;1.981,-4.4312,0;-.4994,-2.9971,0;.5006,-2.9977,0;2.8466,-3.9304,0;2.3458,-3.0648,0;3.3892,3.4567,0;-5.3341,5.8256,0;-1.3079,-5.7563,0;3.7858,.5022,0;-.4317,-1.7472,0;-5.704,3.9226,0;
Duplicates	CHEMBL5196227_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196227_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196227_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196227_p7.sdf