CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188911_p7 (2530922)

Formula C₂₇H₃₂ClN₁₀O₃

MW 580.07

InChIKey HHPSYJSAQXJDLQ-QJBNCINQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.17

logP 3.1014

PSA 164.63

MR 165.565

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.21426

PM7_Total_Energy_ev -6754.35524

PM7_Electronic_Energy_ev -63798.47667

PM7_Dipole_Debye 43.761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -3.986

PM7_COSMO_Area_square_ang 569.67

PM7_COSMO_Volue_cubic_ang 667.33

PM7_Electron_Affinity_ev 3.986

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 6.177

PM7_Global_Hardness_ev 3.0885

PM7_Global_Softness_ev 0.32378177108628786

PM7_Chemical_Potential_ev -7.0745

PM7_Electronigativity_ev 7.0745

PM7_Back_Donation_Energy_ev -0.772125

PM7_Electrophilicity_ev 8.102404120123037

OPENEYE_Name 2-[[5-chloro-2-[[3-[[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CC[NH+](CC5)CCO)Cl

Canonical_SMILES OCC[NH+]1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl

InChI 1/C27H31ClN10O3/c1-29-26(41)19-4-2-3-5-21(19)32-25-20(28)15-30-27(34-25)31-17-6-7-18-22(14-17)35-36-24(18)33-23(40)16-38-10-8-37(9-11-38)12-13-39/h2-7,14-15,39H,8-13,16H2,1H3,(H,29,41)(H2,30,31,32,34)(H2,33,35,36,40)/p+1/fC27H32ClN10O3/h29,31-33,35,37H/q+1

InChI_3D 1S/C27H31ClN10O3/c1-29-26(41)19-4-2-3-5-21(19)32-25-20(28)15-30-27(34-25)31-17-6-7-18-22(14-17)35-36-24(18)33-23(40)16-38-10-8-37(9-11-38)12-13-39/h2-7,14-15,39H,8-13,16H2,1H3,(H,29,41)(H2,30,31,32,34)(H2,33,35,36,40)/p+1

AuxInfo 1/1/N:24,1,2,4,5,6,3,22,23,20,21,26,27,7,8,25,12,9,10,14,13,11,19,15,16,18,17,41,37,28,35,34,36,29,31,30,33,32,40,39,38/E:(8,9)(10,11)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;;s19;;s26;s8d17;d16s17;d15;s11s30;s20s21s25;s22s23s26;s13s16;s12s17;s15s19;s18s24;d18;d19;s27;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s35;s36;s37;s40;s33;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;3.9809,-1.4716,0;5.5776,-3.579,0;3.9276,-4.115,0;5.8881,-4.5349,0;4.2382,-5.0709,0;-2.3577,-5.3909,0;4.2899,-2.4227,0;6.7058,-6.2102,0;7.5548,-6.7385,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;4.5989,-3.3738,0;5.2199,-5.2856,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;-2.3634,-3.3909,0;4.6501,-.7285,0;8.4039,-7.2668,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;5.5941,-3.0793,0;6.0726,-3.509,0;3.4859,-4.3493,0;3.6206,-3.7204,0;6.3291,-4.2994,0;6.1974,-4.9278,0;4.2188,-5.5706,0;3.7429,-5.1396,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;4.7654,-2.2682,0;3.8143,-2.5772,0;6.4416,-6.6347,0;6.9699,-5.7857,0;7.819,-6.314,0;7.2906,-7.163,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;2.6682,-1.6352,0;-3.6575,-5.1446,0;8.8449,-7.0313,0;5.0317,-5.7488,0;

Duplicates CHEMBL5188911_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188911_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188911_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188911_p7.sdf

Formula	C₂₇H₃₂ClN₁₀O₃
MW	580.07
InChIKey	HHPSYJSAQXJDLQ-QJBNCINQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.17
logP	3.1014
PSA	164.63
MR	165.565
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.21426
PM7_Total_Energy_ev	-6754.35524
PM7_Electronic_Energy_ev	-63798.47667
PM7_Dipole_Debye	43.761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-3.986
PM7_COSMO_Area_square_ang	569.67
PM7_COSMO_Volue_cubic_ang	667.33
PM7_Electron_Affinity_ev	3.986
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	6.177
PM7_Global_Hardness_ev	3.0885
PM7_Global_Softness_ev	0.32378177108628786
PM7_Chemical_Potential_ev	-7.0745
PM7_Electronigativity_ev	7.0745
PM7_Back_Donation_Energy_ev	-0.772125
PM7_Electrophilicity_ev	8.102404120123037
OPENEYE_Name	2-[[5-chloro-2-[[3-[[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CC[NH+](CC5)CCO)Cl
Canonical_SMILES	OCC[NH+]1CCN(CC1)CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl
InChI	1/C27H31ClN10O3/c1-29-26(41)19-4-2-3-5-21(19)32-25-20(28)15-30-27(34-25)31-17-6-7-18-22(14-17)35-36-24(18)33-23(40)16-38-10-8-37(9-11-38)12-13-39/h2-7,14-15,39H,8-13,16H2,1H3,(H,29,41)(H2,30,31,32,34)(H2,33,35,36,40)/p+1/fC27H32ClN10O3/h29,31-33,35,37H/q+1
InChI_3D	1S/C27H31ClN10O3/c1-29-26(41)19-4-2-3-5-21(19)32-25-20(28)15-30-27(34-25)31-17-6-7-18-22(14-17)35-36-24(18)33-23(40)16-38-10-8-37(9-11-38)12-13-39/h2-7,14-15,39H,8-13,16H2,1H3,(H,29,41)(H2,30,31,32,34)(H2,33,35,36,40)/p+1
AuxInfo	1/1/N:24,1,2,4,5,6,3,22,23,20,21,26,27,7,8,25,12,9,10,14,13,11,19,15,16,18,17,41,37,28,35,34,36,29,31,30,33,32,40,39,38/E:(8,9)(10,11)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;;s19;;s26;s8d17;d16s17;d15;s11s30;s20s21s25;s22s23s26;s13s16;s12s17;s15s19;s18s24;d18;d19;s27;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s34;s35;s36;s37;s40;s33;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;3.9809,-1.4716,0;5.5776,-3.579,0;3.9276,-4.115,0;5.8881,-4.5349,0;4.2382,-5.0709,0;-2.3577,-5.3909,0;4.2899,-2.4227,0;6.7058,-6.2102,0;7.5548,-6.7385,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;4.5989,-3.3738,0;5.2199,-5.2856,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;-2.3634,-3.3909,0;4.6501,-.7285,0;8.4039,-7.2668,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;5.5941,-3.0793,0;6.0726,-3.509,0;3.4859,-4.3493,0;3.6206,-3.7204,0;6.3291,-4.2994,0;6.1974,-4.9278,0;4.2188,-5.5706,0;3.7429,-5.1396,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;4.7654,-2.2682,0;3.8143,-2.5772,0;6.4416,-6.6347,0;6.9699,-5.7857,0;7.819,-6.314,0;7.2906,-7.163,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;2.6682,-1.6352,0;-3.6575,-5.1446,0;8.8449,-7.0313,0;5.0317,-5.7488,0;
Duplicates	CHEMBL5188911_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188911_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188911_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188911_p7.sdf