CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197356_p0 (2540225)

Formula C₃₄H₄₀N₈O₄

MW 624.74

InChIKey YXCLWFXPSGRATM-WUPVYKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.23

logP 5.0326

PSA 129.9

MR 181.063

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.73726

PM7_Total_Energy_ev -7384.09591

PM7_Electronic_Energy_ev -86728.05723

PM7_Dipole_Debye 4.03213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.959

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 556.91

PM7_COSMO_Volue_cubic_ang 782.04

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 7.959

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 2.592746274834437

OPENEYE_Name ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-phenyl]-3-methoxy-pyridine-4-carboxamide

SMILES c1ccc2c(c1)c(cn2CCCO)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5ccncc5OC

Canonical_SMILES OCCCn1cc(c2c1cccc2)c1ccnc(n1)Nc1cc(NC(=O)c2ccncc2OC)c(cc1OC)N(CCN(C)C)C

InChI 1/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)/f/h37,39H

InChI_3D 1S/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)

AuxInfo 1/1/N:26,27,25,28,29,1,2,30,3,4,5,6,9,10,31,33,32,34,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,35,36,40,37,39,42,41,38,44,43,45,46/E:(1,2)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;s30;;s32;s30;s9d11;s10d23;d22s23;s12s16s31;s18s23;s17s24;s19s25s32;s26s27s33;d24;s34;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.7147,-8.0629,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.042,-8.8098,0;2.6421,-2.9607,0;.7528,-7.6487,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;2.403,-7.1126,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;1.4255,-6.9018,0;3.0028,-1.2636,0;4.292,-2.4247,0;3.0722,-6.3696,0;5.8362,-7.1817,0;9.7475,-8.0195,0;10.1103,-6.3258,0;8.2142,-3.2483,0;-.0905,-5.0271,0;3.3118,3.219,0;3.0028,2.268,0;7.4844,-6.649,0;8.4622,-6.8585,0;3.6208,4.1701,0;1.0576,-8.6065,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;9.44,-7.0679,0;2.7633,-5.4185,0;3.9298,5.1211,0;7.2361,-3.0403,0;.8873,-5.2366,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.2039,-8.1662,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.1979,-9.2849,0;2.3064,-3.3313,0;.264,-7.5433,0;3.7858,.5023,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.2718,-8.1732,0;10.2233,-7.8657,0;9.9013,-8.4952,0;10.4813,-6.661,0;9.7392,-5.9907,0;10.4454,-5.9548,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;-.1953,-5.5161,0;.0142,-4.5382,0;-.5795,-4.9224,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.3575,-7.3474,0;8.5669,-6.3696,0;3.1453,4.3246,0;4.0963,4.0156,0;5.6043,-2.2574,0;4.2048,-7.0531,0;3.5953,5.4927,0;

Duplicates CHEMBL5197356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p0.sdf

Formula	C₃₄H₄₀N₈O₄
MW	624.74
InChIKey	YXCLWFXPSGRATM-WUPVYKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.23
logP	5.0326
PSA	129.9
MR	181.063
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.73726
PM7_Total_Energy_ev	-7384.09591
PM7_Electronic_Energy_ev	-86728.05723
PM7_Dipole_Debye	4.03213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.959
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	556.91
PM7_COSMO_Volue_cubic_ang	782.04
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	7.959
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	2.592746274834437
OPENEYE_Name	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-phenyl]-3-methoxy-pyridine-4-carboxamide
SMILES	c1ccc2c(c1)c(cn2CCCO)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)c5ccncc5OC
Canonical_SMILES	OCCCn1cc(c2c1cccc2)c1ccnc(n1)Nc1cc(NC(=O)c2ccncc2OC)c(cc1OC)N(CCN(C)C)C
InChI	1/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)/f/h37,39H
InChI_3D	1S/C34H40N8O4/c1-40(2)16-17-41(3)30-20-31(45-4)28(19-27(30)37-33(44)24-11-13-35-21-32(24)46-5)39-34-36-14-12-26(38-34)25-22-42(15-8-18-43)29-10-7-6-9-23(25)29/h6-7,9-14,19-22,43H,8,15-18H2,1-5H3,(H,37,44)(H,36,38,39)
AuxInfo	1/1/N:26,27,25,28,29,1,2,30,3,4,5,6,9,10,31,33,32,34,7,8,11,12,13,15,14,22,17,18,16,19,20,21,24,23,35,36,40,37,39,42,41,38,44,43,45,46/E:(1,2)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;;;d3;d12s13;s5;d4s13;d7;s7;d8s17;s8d18;s11d15;s6s14;;s15;;;;;;;s30;;s32;s30;s9d11;s10d23;d22s23;s12s16s31;s18s23;s17s24;s19s25s32;s26s27s33;d24;s34;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.7147,-8.0629,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.042,-8.8098,0;2.6421,-2.9607,0;.7528,-7.6487,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;2.403,-7.1126,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;1.4255,-6.9018,0;3.0028,-1.2636,0;4.292,-2.4247,0;3.0722,-6.3696,0;5.8362,-7.1817,0;9.7475,-8.0195,0;10.1103,-6.3258,0;8.2142,-3.2483,0;-.0905,-5.0271,0;3.3118,3.219,0;3.0028,2.268,0;7.4844,-6.649,0;8.4622,-6.8585,0;3.6208,4.1701,0;1.0576,-8.6065,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;9.44,-7.0679,0;2.7633,-5.4185,0;3.9298,5.1211,0;7.2361,-3.0403,0;.8873,-5.2366,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.2039,-8.1662,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.1979,-9.2849,0;2.3064,-3.3313,0;.264,-7.5433,0;3.7858,.5023,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.2718,-8.1732,0;10.2233,-7.8657,0;9.9013,-8.4952,0;10.4813,-6.661,0;9.7392,-5.9907,0;10.4454,-5.9548,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;-.1953,-5.5161,0;.0142,-4.5382,0;-.5795,-4.9224,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.3575,-7.3474,0;8.5669,-6.3696,0;3.1453,4.3246,0;4.0963,4.0156,0;5.6043,-2.2574,0;4.2048,-7.0531,0;3.5953,5.4927,0;
Duplicates	CHEMBL5197356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197356_p0.sdf