CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12036_p0 (9766)

Formula C₃₀H₄₂N₈O₃

MW 562.71

InChIKey QKDCLUARMDUUKN-GLSIQZIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 2.9154

PSA 120.16

MR 174.193

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.22441

PM7_Total_Energy_ev -6626.14375

PM7_Electronic_Energy_ev -68029.24752

PM7_Dipole_Debye 3.77495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.784

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 588.18

PM7_COSMO_Volue_cubic_ang 697.42

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 7.784

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 2.8200354099324128

OPENEYE_Name 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]-5-[(3~{R})-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide

SMILES c1cc(ccc1N2CCC(CC2)N3CCN(CC3)C)Nc4c(nc(c(n4)OC5CCN(C5)C(=O)C=C)CC)C(=O)N

Canonical_SMILES C=CC(=O)N1CC[C@H](C1)Oc1nc(Nc2ccc(cc2)N2CC[C@H](CC2)N2CCN(CC2)C)c(nc1CC)C(=O)N

InChI 1/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/f/h32H,31H2

InChI_3D 1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1

AuxInfo 1/1/N:28,11,29,30,12,3,4,1,2,15,16,17,18,19,20,23,24,21,22,25,6,5,26,27,8,14,7,13,9,10,37,38,31,32,36,33,35,34,40,39,41/E:(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;s8;;d11;s7;s12;;;;s15;s16;s17;;;s21;s22;;s15s16;s17s25;;;s8s28;s7d8;s9d10;s5s18s19;s14s20s25;s21s22s26;s23s24s29;s13;s6s9;d13;d14;s10s27;s1;s2;s3;s4;s11;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s37;s37;s38;/rC:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;-.8762,4.513,0;-.8704,2.5026,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.6387,3.7346,0;5.6606,3.5264,0;-.8653,-.5012,0;4.9912,4.2694,0;-.0159,7.0284,0;-1.7509,7.0234,0;2.4004,4.2325,0;-.013,6.0232,0;-1.748,6.0182,0;3.2683,4.729,0;-2.9963,8.6835,0;-1.6695,9.8012,0;-3.6438,9.4522,0;-2.3171,10.5699,0;3.603,3.1442,0;-.8849,7.5234,0;2.6073,3.2526,0;3.4655,-1.0024,0;-3.9517,11.164,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.8791,5.513,0;4.0132,4.0613,0;-2.0123,8.8618,0;-3.3074,10.3992,0;-.864,-1.5012,0;-.8675,1.5026,0;-1.732,-.0024,0;5.3,5.2206,0;2.6023,1.5026,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;6.9733,3.3631,0;6.793,4.2102,0;5.5062,3.0509,0;.1528,7.499,0;.4768,6.9435,0;-2.2432,6.9356,0;-1.9224,7.493,0;1.9245,4.079,0;2.1984,4.6899,0;.479,6.1124,0;.1612,5.5545,0;-1.9195,5.5485,0;-2.2405,6.1045,0;2.9751,5.1341,0;3.6398,5.0637,0;-2.8235,8.2143,0;-3.4286,8.4323,0;-1.3485,10.1845,0;-1.2365,9.5512,0;-3.9638,9.068,0;-4.0783,9.6997,0;-2.4872,11.0401,0;-1.884,10.8199,0;4.0782,2.9886,0;3.4976,2.6555,0;-.565,7.9076,0;2.11,3.2014,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;-4.3341,10.8419,0;-3.5693,11.4861,0;-4.2738,11.5464,0;2.3495,-.9339,0;2.8507,-.0685,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2998,1.2513,0;

Duplicates DB12036_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p0.sdf

Formula	C₃₀H₄₂N₈O₃
MW	562.71
InChIKey	QKDCLUARMDUUKN-GLSIQZIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	2.9154
PSA	120.16
MR	174.193
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.22441
PM7_Total_Energy_ev	-6626.14375
PM7_Electronic_Energy_ev	-68029.24752
PM7_Dipole_Debye	3.77495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.784
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	588.18
PM7_COSMO_Volue_cubic_ang	697.42
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	7.784
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	2.8200354099324128
OPENEYE_Name	6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]-5-[(3~{R})-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide
SMILES	c1cc(ccc1N2CCC(CC2)N3CCN(CC3)C)Nc4c(nc(c(n4)OC5CCN(C5)C(=O)C=C)CC)C(=O)N
Canonical_SMILES	C=CC(=O)N1CC[C@H](C1)Oc1nc(Nc2ccc(cc2)N2CC[C@H](CC2)N2CCN(CC2)C)c(nc1CC)C(=O)N
InChI	1/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/f/h32H,31H2
InChI_3D	1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1
AuxInfo	1/1/N:28,11,29,30,12,3,4,1,2,15,16,17,18,19,20,23,24,21,22,25,6,5,26,27,8,14,7,13,9,10,37,38,31,32,36,33,35,34,40,39,41/E:(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;s8;;d11;s7;s12;;;;s15;s16;s17;;;s21;s22;;s15s16;s17s25;;;s8s28;s7d8;s9d10;s5s18s19;s14s20s25;s21s22s26;s23s24s29;s13;s6s9;d13;d14;s10s27;s1;s2;s3;s4;s11;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s37;s37;s38;/rC:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;-.8762,4.513,0;-.8704,2.5026,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.6387,3.7346,0;5.6606,3.5264,0;-.8653,-.5012,0;4.9912,4.2694,0;-.0159,7.0284,0;-1.7509,7.0234,0;2.4004,4.2325,0;-.013,6.0232,0;-1.748,6.0182,0;3.2683,4.729,0;-2.9963,8.6835,0;-1.6695,9.8012,0;-3.6438,9.4522,0;-2.3171,10.5699,0;3.603,3.1442,0;-.8849,7.5234,0;2.6073,3.2526,0;3.4655,-1.0024,0;-3.9517,11.164,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.8791,5.513,0;4.0132,4.0613,0;-2.0123,8.8618,0;-3.3074,10.3992,0;-.864,-1.5012,0;-.8675,1.5026,0;-1.732,-.0024,0;5.3,5.2206,0;2.6023,1.5026,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;6.9733,3.3631,0;6.793,4.2102,0;5.5062,3.0509,0;.1528,7.499,0;.4768,6.9435,0;-2.2432,6.9356,0;-1.9224,7.493,0;1.9245,4.079,0;2.1984,4.6899,0;.479,6.1124,0;.1612,5.5545,0;-1.9195,5.5485,0;-2.2405,6.1045,0;2.9751,5.1341,0;3.6398,5.0637,0;-2.8235,8.2143,0;-3.4286,8.4323,0;-1.3485,10.1845,0;-1.2365,9.5512,0;-3.9638,9.068,0;-4.0783,9.6997,0;-2.4872,11.0401,0;-1.884,10.8199,0;4.0782,2.9886,0;3.4976,2.6555,0;-.565,7.9076,0;2.11,3.2014,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;-4.3341,10.8419,0;-3.5693,11.4861,0;-4.2738,11.5464,0;2.3495,-.9339,0;2.8507,-.0685,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2998,1.2513,0;
Duplicates	DB12036_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p0.sdf