CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12036_p7 (9767)

Formula C₃₀H₄₃N₈O₃

MW 563.72

InChIKey QKDCLUARMDUUKN-NTZIHNAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 3.1296

PSA 121.36

MR 175.155

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.5376

PM7_Total_Energy_ev -6633.27015

PM7_Electronic_Energy_ev -68678.59253

PM7_Dipole_Debye 44.52765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -3.965

PM7_COSMO_Area_square_ang 592.3

PM7_COSMO_Volue_cubic_ang 706.59

PM7_Electron_Affinity_ev 3.965

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 5.463

PM7_Global_Hardness_ev 2.7315

PM7_Global_Softness_ev 0.3660992128866923

PM7_Chemical_Potential_ev -6.6965

PM7_Electronigativity_ev 6.6965

PM7_Back_Donation_Energy_ev -0.682875

PM7_Electrophilicity_ev 8.208514049057294

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

SMILES c1cc(ccc1N2CCC(CC2)N3CC[NH+](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)N2CC[N@H+](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)/p+1/fC30H43N8O3/h32,35H,31H2/q+1

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)/p+1/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-1.7509,7.0234,0;-.0159,7.0284,0;2.4004,4.2325,0;-1.748,6.0182,0;-.013,6.0232,0;3.2683,4.729,0;-1.6695,9.8012,0;-2.9963,8.6835,0;-2.3171,10.5699,0;-3.6438,9.4522,0;3.603,3.1442,0;-.8849,7.5234,0;2.6073,3.2526,0;3.4655,-1.0024,0;-3.3074,12.1492,0;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;-1.9224,7.493,0;-2.2432,6.9356,0;.4768,6.9435,0;.1528,7.499,0;1.9245,4.079,0;2.1984,4.6899,0;-2.2405,6.1045,0;-1.9195,5.5485,0;.1612,5.5545,0;.479,6.1124,0;2.9751,5.1341,0;3.6398,5.0637,0;-1.2365,9.5512,0;-1.3485,10.1845,0;-3.4286,8.4323,0;-2.8235,8.2143,0;-1.884,10.8199,0;-2.4872,11.0401,0;-4.0783,9.6997,0;-3.9638,9.068,0;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;-2.8074,12.1492,0;-3.8074,12.1492,0;-3.3074,12.6492,0;2.3495,-.9339,0;2.8507,-.0685,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2998,1.2513,0;-3.8001,10.4841,0;

Duplicates DB12036_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p7.sdf

Formula	C₃₀H₄₃N₈O₃
MW	563.72
InChIKey	QKDCLUARMDUUKN-NTZIHNAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	3.1296
PSA	121.36
MR	175.155
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.5376
PM7_Total_Energy_ev	-6633.27015
PM7_Electronic_Energy_ev	-68678.59253
PM7_Dipole_Debye	44.52765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-3.965
PM7_COSMO_Area_square_ang	592.3
PM7_COSMO_Volue_cubic_ang	706.59
PM7_Electron_Affinity_ev	3.965
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	5.463
PM7_Global_Hardness_ev	2.7315
PM7_Global_Softness_ev	0.3660992128866923
PM7_Chemical_Potential_ev	-6.6965
PM7_Electronigativity_ev	6.6965
PM7_Back_Donation_Energy_ev	-0.682875
PM7_Electrophilicity_ev	8.208514049057294
OPENEYE_Name	6-ethyl-3-[4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]anilino]-5-[(3~{R})-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide
SMILES	c1cc(ccc1N2CCC(CC2)N3CC[NH+](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)N2CC[N@H+](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)/p+1/fC30H43N8O3/h32,35H,31H2/q+1
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)/p+1/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/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;-1.7509,7.0234,0;-.0159,7.0284,0;2.4004,4.2325,0;-1.748,6.0182,0;-.013,6.0232,0;3.2683,4.729,0;-1.6695,9.8012,0;-2.9963,8.6835,0;-2.3171,10.5699,0;-3.6438,9.4522,0;3.603,3.1442,0;-.8849,7.5234,0;2.6073,3.2526,0;3.4655,-1.0024,0;-3.3074,12.1492,0;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;-1.9224,7.493,0;-2.2432,6.9356,0;.4768,6.9435,0;.1528,7.499,0;1.9245,4.079,0;2.1984,4.6899,0;-2.2405,6.1045,0;-1.9195,5.5485,0;.1612,5.5545,0;.479,6.1124,0;2.9751,5.1341,0;3.6398,5.0637,0;-1.2365,9.5512,0;-1.3485,10.1845,0;-3.4286,8.4323,0;-2.8235,8.2143,0;-1.884,10.8199,0;-2.4872,11.0401,0;-4.0783,9.6997,0;-3.9638,9.068,0;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;-2.8074,12.1492,0;-3.8074,12.1492,0;-3.3074,12.6492,0;2.3495,-.9339,0;2.8507,-.0685,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2998,1.2513,0;-3.8001,10.4841,0;
Duplicates	DB12036_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12036_p7.sdf