CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192695_p7 (2535117)

Formula C₃₅H₅₀N₇O₂

MW 600.83

InChIKey XYRKMWHZEQVMBY-PNPUXUEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 5.3547

PSA 78.15

MR 195.48

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.32711

PM7_Total_Energy_ev -6861.20052

PM7_Electronic_Energy_ev -76948.76835

PM7_Dipole_Debye 34.35803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -3.625

PM7_COSMO_Area_square_ang 633.61

PM7_COSMO_Volue_cubic_ang 775.42

PM7_Electron_Affinity_ev 3.625

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 5.256

PM7_Global_Hardness_ev 2.628

PM7_Global_Softness_ev 0.380517503805175

PM7_Chemical_Potential_ev -6.253

PM7_Electronigativity_ev 6.253

PM7_Back_Donation_Energy_ev -0.657

PM7_Electrophilicity_ev 7.439118911719939

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

SMILES c1cc(ncc1c2cc(c3c(c2)N(NC3)C(C)C)C(=O)N(C)Cc4c(cc(n(c4=O)C)C)CCC)N5CC[NH+](CC5)C(C)C

Canonical_SMILES CCCc1cc(C)n(c(=O)c1CN(C(=O)c1cc(cc2c1CNN2C(C)C)c1ccc(nc1)N1CC[NH+](CC1)C(C)C)C)C

InChI 1/C35H49N7O2/c1-9-10-26-17-25(6)39(8)35(44)31(26)22-38(7)34(43)29-18-28(19-32-30(29)21-37-42(32)24(4)5)27-11-12-33(36-20-27)41-15-13-40(14-16-41)23(2)3/h11-12,17-20,23-24,37H,9-10,13-16,21-22H2,1-8H3/p+1/fC35H50N7O2/h40H/q+1

InChI_3D 1S/C35H49N7O2/c1-9-10-26-17-25(6)39(8)35(44)31(26)22-38(7)34(43)29-18-28(19-32-30(29)21-37-42(32)24(4)5)27-11-12-33(36-20-27)41-15-13-40(14-16-41)23(2)3/h11-12,17-20,23-24,37H,9-10,13-16,21-22H2,1-8H3/p+1

AuxInfo 1/1/N:24,27,28,25,26,23,30,29,33,31,1,2,21,22,19,20,12,3,4,5,18,32,35,34,15,13,6,7,8,9,14,10,11,17,16,36,37,42,40,41,39,38,44,43/E:(2,3)(4,5)(13,14)(15,16)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;s9;;;s19;s20;s15;;;;;;;;s13;s14;s24s31;s25s26;s27s28;s5d11;s18;s10s34s37;s11s19s20;s15s16s29;s21s22s35;s17s30s32;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;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s41;/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;-.8705,-5.4982,0;-.8656,-4.4982,0;0,-3.9974,0;-.001,-6.0026,0;.8695,-4.5018,0;.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;-.0097,-7.7525,0;-3.4607,-2.993,0;4.1857,2.6721,0;2.2836,3.2902,0;-6.1433,6.597,0;-6.7454,5.3174,0;1.7384,-6.0086,0;-.8646,-1.4969,0;-1.7306,-3.9965,0;.0006,-2.9974,0;-2.5956,-3.4947,0;3.2346,2.9811,0;-5.8045,5.6562,0;-2.6114,1.4956,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4722,3.002,0;.8734,-5.5069,0;-5.2116,4.0097,0;.0011,-1.9974,0;1.7351,-4.001,0;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;-1.3044,-5.7467,0;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;-.5097,-7.7501,0;.4903,-7.755,0;-.0122,-8.2525,0;-3.2098,-2.5605,0;-3.7115,-3.4255,0;-3.8932,-2.7421,0;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;1.9893,-5.5761,0;2.1709,-6.2595,0;1.4876,-6.4412,0;-.6144,-1.0641,0;-1.1149,-1.9298,0;-1.2975,-1.2467,0;-1.4798,-3.5639,0;-1.9815,-4.429,0;.5006,-2.9977,0;-.4994,-2.9971,0;-2.3448,-3.0622,0;-2.8465,-3.9272,0;3.3892,3.4567,0;-5.3341,5.8256,0;3.7858,.5022,0;-5.704,3.9226,0;

Duplicates CHEMBL5192695_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192695_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192695_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192695_p7.sdf

Formula	C₃₅H₅₀N₇O₂
MW	600.83
InChIKey	XYRKMWHZEQVMBY-PNPUXUEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	5.3547
PSA	78.15
MR	195.48
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.32711
PM7_Total_Energy_ev	-6861.20052
PM7_Electronic_Energy_ev	-76948.76835
PM7_Dipole_Debye	34.35803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-3.625
PM7_COSMO_Area_square_ang	633.61
PM7_COSMO_Volue_cubic_ang	775.42
PM7_Electron_Affinity_ev	3.625
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	5.256
PM7_Global_Hardness_ev	2.628
PM7_Global_Softness_ev	0.380517503805175
PM7_Chemical_Potential_ev	-6.253
PM7_Electronigativity_ev	6.253
PM7_Back_Donation_Energy_ev	-0.657
PM7_Electrophilicity_ev	7.439118911719939
OPENEYE_Name	(1~{S})-~{N}-[(1,6-dimethyl-2-oxo-4-propyl-3-pyridyl)methyl]-1-isopropyl-6-[6-(4-isopropylpiperazin-4-ium-1-yl)-3-pyridyl]-~{N}-methyl-2,3-dihydroindazole-4-carboxamide
SMILES	c1cc(ncc1c2cc(c3c(c2)N(NC3)C(C)C)C(=O)N(C)Cc4c(cc(n(c4=O)C)C)CCC)N5CC[NH+](CC5)C(C)C
Canonical_SMILES	CCCc1cc(C)n(c(=O)c1CN(C(=O)c1cc(cc2c1CNN2C(C)C)c1ccc(nc1)N1CC[NH+](CC1)C(C)C)C)C
InChI	1/C35H49N7O2/c1-9-10-26-17-25(6)39(8)35(44)31(26)22-38(7)34(43)29-18-28(19-32-30(29)21-37-42(32)24(4)5)27-11-12-33(36-20-27)41-15-13-40(14-16-41)23(2)3/h11-12,17-20,23-24,37H,9-10,13-16,21-22H2,1-8H3/p+1/fC35H50N7O2/h40H/q+1
InChI_3D	1S/C35H49N7O2/c1-9-10-26-17-25(6)39(8)35(44)31(26)22-38(7)34(43)29-18-28(19-32-30(29)21-37-42(32)24(4)5)27-11-12-33(36-20-27)41-15-13-40(14-16-41)23(2)3/h11-12,17-20,23-24,37H,9-10,13-16,21-22H2,1-8H3/p+1
AuxInfo	1/1/N:24,27,28,25,26,23,30,29,33,31,1,2,21,22,19,20,12,3,4,5,18,32,35,34,15,13,6,7,8,9,14,10,11,17,16,36,37,42,40,41,39,38,44,43/E:(2,3)(4,5)(13,14)(15,16)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d13;d12;s14;s8;s9;;;s19;s20;s15;;;;;;;;s13;s14;s24s31;s25s26;s27s28;s5d11;s18;s10s34s37;s11s19s20;s15s16s29;s21s22s35;s17s30s32;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;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s41;/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;-.8705,-5.4982,0;-.8656,-4.4982,0;0,-3.9974,0;-.001,-6.0026,0;.8695,-4.5018,0;.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;-.0097,-7.7525,0;-3.4607,-2.993,0;4.1857,2.6721,0;2.2836,3.2902,0;-6.1433,6.597,0;-6.7454,5.3174,0;1.7384,-6.0086,0;-.8646,-1.4969,0;-1.7306,-3.9965,0;.0006,-2.9974,0;-2.5956,-3.4947,0;3.2346,2.9811,0;-5.8045,5.6562,0;-2.6114,1.4956,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4722,3.002,0;.8734,-5.5069,0;-5.2116,4.0097,0;.0011,-1.9974,0;1.7351,-4.001,0;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;-1.3044,-5.7467,0;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;-.5097,-7.7501,0;.4903,-7.755,0;-.0122,-8.2525,0;-3.2098,-2.5605,0;-3.7115,-3.4255,0;-3.8932,-2.7421,0;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;1.9893,-5.5761,0;2.1709,-6.2595,0;1.4876,-6.4412,0;-.6144,-1.0641,0;-1.1149,-1.9298,0;-1.2975,-1.2467,0;-1.4798,-3.5639,0;-1.9815,-4.429,0;.5006,-2.9977,0;-.4994,-2.9971,0;-2.3448,-3.0622,0;-2.8465,-3.9272,0;3.3892,3.4567,0;-5.3341,5.8256,0;3.7858,.5022,0;-5.704,3.9226,0;
Duplicates	CHEMBL5192695_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192695_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192695_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192695_p7.sdf