CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16640_p0 (13064)

Formula C₃₀H₃₅N₇O₂

MW 525.65

InChIKey DOEOECWDNSEFDN-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 3.65

logP 5.4537

PSA 87.55

MR 157.931

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.26062

PM7_Total_Energy_ev -6047.73662

PM7_Electronic_Energy_ev -63121.93748

PM7_Dipole_Debye 3.92859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.904

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 532.69

PM7_COSMO_Volue_cubic_ang 683.37

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 7.904

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -4.1215

PM7_Electronigativity_ev 4.1215

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 2.2454411434236614

OPENEYE_Name ~{N}-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide

SMILES c1ccc2c(c1)c(cn2C3CC3)c4ccnc(n4)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C2CC2)c(cc1N(CCN(C)C)C)OC

InChI 1/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)/f/h32,34H

InChI_3D 1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)

AuxInfo 1/1/N:19,26,27,25,28,20,1,2,3,4,22,23,5,8,30,29,6,7,9,24,10,11,17,13,14,12,15,16,21,18,31,35,32,34,37,36,33,38,39/E:(2,3)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d4s10;d6;s6;d7s13;s7d14;s5s11;;;d19;s20;;s22;s22s23;;;;;;s29;s8d18;d17s18;s9s12s24;s14s18;s13s21;s15s25s29;s26s27s30;d21;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;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;3.0028,-1.2636,0;4.292,-2.4247,0;1.4249,-6.9046,0;2.403,-7.1126,0;3.0722,-6.3696,0;3.995,2.1293,0;3.6208,3.0566,0;3.0028,2.268,0;5.8362,-7.1817,0;10.1103,-6.3258,0;9.7475,-8.0195,0;8.2142,-3.2483,0;7.4844,-6.649,0;8.4622,-6.8585,0;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;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;1.0903,-7.2762,0;1.2704,-6.4291,0;2.5575,-7.5882,0;4.4841,2.2332,0;4.0127,1.6296,0;3.2866,3.4285,0;4.045,3.3212,0;2.5615,2.503,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.7392,-5.9907,0;10.4813,-6.661,0;10.4454,-5.9548,0;10.2233,-7.8657,0;9.2718,-8.1732,0;9.9013,-8.4952,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.5669,-6.3696,0;8.3575,-7.3474,0;5.6043,-2.2574,0;4.2048,-7.0531,0;

Duplicates DB16640_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p0.sdf

Formula	C₃₀H₃₅N₇O₂
MW	525.65
InChIKey	DOEOECWDNSEFDN-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	3.65
logP	5.4537
PSA	87.55
MR	157.931
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.26062
PM7_Total_Energy_ev	-6047.73662
PM7_Electronic_Energy_ev	-63121.93748
PM7_Dipole_Debye	3.92859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.904
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	532.69
PM7_COSMO_Volue_cubic_ang	683.37
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	7.904
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-4.1215
PM7_Electronigativity_ev	4.1215
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	2.2454411434236614
OPENEYE_Name	~{N}-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide
SMILES	c1ccc2c(c1)c(cn2C3CC3)c4ccnc(n4)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C2CC2)c(cc1N(CCN(C)C)C)OC
InChI	1/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)/f/h32,34H
InChI_3D	1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)
AuxInfo	1/1/N:19,26,27,25,28,20,1,2,3,4,22,23,5,8,30,29,6,7,9,24,10,11,17,13,14,12,15,16,21,18,31,35,32,34,37,36,33,38,39/E:(2,3)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d4s10;d6;s6;d7s13;s7d14;s5s11;;;d19;s20;;s22;s22s23;;;;;;s29;s8d18;d17s18;s9s12s24;s14s18;s13s21;s15s25s29;s26s27s30;d21;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;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;3.0028,-1.2636,0;4.292,-2.4247,0;1.4249,-6.9046,0;2.403,-7.1126,0;3.0722,-6.3696,0;3.995,2.1293,0;3.6208,3.0566,0;3.0028,2.268,0;5.8362,-7.1817,0;10.1103,-6.3258,0;9.7475,-8.0195,0;8.2142,-3.2483,0;7.4844,-6.649,0;8.4622,-6.8585,0;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;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;1.0903,-7.2762,0;1.2704,-6.4291,0;2.5575,-7.5882,0;4.4841,2.2332,0;4.0127,1.6296,0;3.2866,3.4285,0;4.045,3.3212,0;2.5615,2.503,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.7392,-5.9907,0;10.4813,-6.661,0;10.4454,-5.9548,0;10.2233,-7.8657,0;9.2718,-8.1732,0;9.9013,-8.4952,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.5669,-6.3696,0;8.3575,-7.3474,0;5.6043,-2.2574,0;4.2048,-7.0531,0;
Duplicates	DB16640_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p0.sdf