CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196685_p7 (2539496)

Formula C₃₁H₂₉ClN₇O₂

MW 567.07

InChIKey QPXVSBSNCYBNFT-NSNODWPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 5.48

PSA 116.24

MR 165.313

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.54033

PM7_Total_Energy_ev -6351.91631

PM7_Electronic_Energy_ev -61113.2927

PM7_Dipole_Debye 50.11549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -4.34

PM7_COSMO_Area_square_ang 558.68

PM7_COSMO_Volue_cubic_ang 647.78

PM7_Electron_Affinity_ev 4.34

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 5.119

PM7_Global_Hardness_ev 2.5595

PM7_Global_Softness_ev 0.39070130884938464

PM7_Chemical_Potential_ev -6.8995

PM7_Electronigativity_ev 6.8995

PM7_Back_Donation_Energy_ev -0.639875

PM7_Electrophilicity_ev 9.299296786481735

OPENEYE_Name [(~{E})-4-[4-[[3-[[5-chloro-4-(1~{H}-indol-2-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxo-but-1-enyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)cc([nH]2)c3c(cnc(n3)Nc4cccc(c4)NC(=O)c5ccc(cc5)NC(=O)CC=C[NH+](C)C)Cl

Canonical_SMILES C[NH+](/C=C/CC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1ncc(c(n1)c1cc2c([nH]1)cccc2)Cl)C

InChI 1/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/p+1/fC31H29ClN7O2/h34-36,39H/q+1

InChI_3D 1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/p+1/b16-6+

AuxInfo 1/1/N:29,30,1,2,3,25,4,9,8,7,31,5,6,10,11,26,12,13,14,16,15,18,20,19,21,17,23,28,22,27,24,41,32,37,36,35,34,33,38,40,39/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;;;;d4s12;s5d6;d7s15;s10d11;s8d13;d9s13;d14;s21;d12s22;;;w25;s16;;;;s25s28;s14d24;d22s24;s17s23;s19s24;s20s27;s18s28;s26s29s30;d27;d28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s34;s35;s36;s37;s38;/rC:;0,1.0058,0;5.7807,4.8369,0;.868,-.4978,0;1.2717,3.9612,0;1.2691,5.6962,0;.868,1.5138,0;6.2795,3.9701,0;4.7755,4.8354,0;.2665,3.9597,0;.2639,5.6947,0;2.6938,-.3125,0;4.7781,3.1004,0;5.7885,-.365,0;1.736,-.0012,0;1.7679,4.8294,0;1.736,1.0058,0;-.2425,4.8264,0;5.7833,3.1019,0;4.2691,3.9671,0;4.7834,-.365,0;4.2858,.5024,0;3.2858,.5023,0;5.7884,1.3698,0;-3.7412,3.9551,0;-4.2425,4.8204,0;2.7679,4.8309,0;-1.7412,3.9581,0;-5.244,5.8189,0;-6.2425,4.8174,0;-2.7412,3.9566,0;6.296,.5025,0;4.7833,1.3698,0;2.6938,1.3169,0;6.2859,2.2373,0;3.2691,3.9656,0;-1.2425,4.8249,0;-5.2425,4.8189,0;3.2666,5.6977,0;-1.24,3.0928,0;4.2823,-1.2304,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0307,5.2699,0;.8677,-.9978,0;1.5229,3.5289,0;1.519,6.1292,0;.868,2.0138,0;6.7795,3.9709,0;4.5262,5.2688,0;.0184,3.5255,0;.0145,6.128,0;2.8483,-.788,0;4.5301,2.6663,0;6.0373,-.7987,0;-3.9906,3.5217,0;-3.9932,5.2538,0;-5.744,5.8182,0;-4.744,5.8197,0;-5.2448,6.3189,0;-6.2418,4.3174,0;-6.2433,5.3174,0;-6.7425,4.8167,0;-2.742,4.4566,0;-2.7405,3.4566,0;2.8483,1.7924,0;6.7859,2.2388,0;3.0198,3.5322,0;-1.4932,5.2575,0;-5.2418,4.3189,0;

Duplicates CHEMBL5196685_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p7.sdf

Formula	C₃₁H₂₉ClN₇O₂
MW	567.07
InChIKey	QPXVSBSNCYBNFT-NSNODWPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	5.48
PSA	116.24
MR	165.313
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.54033
PM7_Total_Energy_ev	-6351.91631
PM7_Electronic_Energy_ev	-61113.2927
PM7_Dipole_Debye	50.11549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-4.34
PM7_COSMO_Area_square_ang	558.68
PM7_COSMO_Volue_cubic_ang	647.78
PM7_Electron_Affinity_ev	4.34
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	5.119
PM7_Global_Hardness_ev	2.5595
PM7_Global_Softness_ev	0.39070130884938464
PM7_Chemical_Potential_ev	-6.8995
PM7_Electronigativity_ev	6.8995
PM7_Back_Donation_Energy_ev	-0.639875
PM7_Electrophilicity_ev	9.299296786481735
OPENEYE_Name	[(~{E})-4-[4-[[3-[[5-chloro-4-(1~{H}-indol-2-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]anilino]-4-oxo-but-1-enyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)cc([nH]2)c3c(cnc(n3)Nc4cccc(c4)NC(=O)c5ccc(cc5)NC(=O)CC=C[NH+](C)C)Cl
Canonical_SMILES	C[NH+](/C=C/CC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1ncc(c(n1)c1cc2c([nH]1)cccc2)Cl)C
InChI	1/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/p+1/fC31H29ClN7O2/h34-36,39H/q+1
InChI_3D	1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/p+1/b16-6+
AuxInfo	1/1/N:29,30,1,2,3,25,4,9,8,7,31,5,6,10,11,26,12,13,14,16,15,18,20,19,21,17,23,28,22,27,24,41,32,37,36,35,34,33,38,40,39/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;;;;d4s12;s5d6;d7s15;s10d11;s8d13;d9s13;d14;s21;d12s22;;;w25;s16;;;;s25s28;s14d24;d22s24;s17s23;s19s24;s20s27;s18s28;s26s29s30;d27;d28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s34;s35;s36;s37;s38;/rC:;0,1.0058,0;5.7807,4.8369,0;.868,-.4978,0;1.2717,3.9612,0;1.2691,5.6962,0;.868,1.5138,0;6.2795,3.9701,0;4.7755,4.8354,0;.2665,3.9597,0;.2639,5.6947,0;2.6938,-.3125,0;4.7781,3.1004,0;5.7885,-.365,0;1.736,-.0012,0;1.7679,4.8294,0;1.736,1.0058,0;-.2425,4.8264,0;5.7833,3.1019,0;4.2691,3.9671,0;4.7834,-.365,0;4.2858,.5024,0;3.2858,.5023,0;5.7884,1.3698,0;-3.7412,3.9551,0;-4.2425,4.8204,0;2.7679,4.8309,0;-1.7412,3.9581,0;-5.244,5.8189,0;-6.2425,4.8174,0;-2.7412,3.9566,0;6.296,.5025,0;4.7833,1.3698,0;2.6938,1.3169,0;6.2859,2.2373,0;3.2691,3.9656,0;-1.2425,4.8249,0;-5.2425,4.8189,0;3.2666,5.6977,0;-1.24,3.0928,0;4.2823,-1.2304,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0307,5.2699,0;.8677,-.9978,0;1.5229,3.5289,0;1.519,6.1292,0;.868,2.0138,0;6.7795,3.9709,0;4.5262,5.2688,0;.0184,3.5255,0;.0145,6.128,0;2.8483,-.788,0;4.5301,2.6663,0;6.0373,-.7987,0;-3.9906,3.5217,0;-3.9932,5.2538,0;-5.744,5.8182,0;-4.744,5.8197,0;-5.2448,6.3189,0;-6.2418,4.3174,0;-6.2433,5.3174,0;-6.7425,4.8167,0;-2.742,4.4566,0;-2.7405,3.4566,0;2.8483,1.7924,0;6.7859,2.2388,0;3.0198,3.5322,0;-1.4932,5.2575,0;-5.2418,4.3189,0;
Duplicates	CHEMBL5196685_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p7.sdf