CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00619_p7 (680)

Formula C₂₉H₃₂N₇O

MW 494.62

InChIKey KTUFNOKKBVMGRW-BBEXRMDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.8263

PSA 87.48

MR 155.459

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.83471

PM7_Total_Energy_ev -5584.97154

PM7_Electronic_Energy_ev -53051.87314

PM7_Dipole_Debye 30.64956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.033

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 520.38

PM7_COSMO_Volue_cubic_ang 615.64

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 10.033

PM7_Energy_Gap_ev 5.849

PM7_Global_Hardness_ev 2.9245

PM7_Global_Softness_ev 0.3419387929560609

PM7_Chemical_Potential_ev -7.1085

PM7_Electronigativity_ev 7.1085

PM7_Back_Donation_Energy_ev -0.731125

PM7_Electrophilicity_ev 8.639215635151308

OPENEYE_Name 4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C

InChI 1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/p+1/fC29H32N7O/h32,34,36H/q+1

InChI_3D 1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/p+1

AuxInfo 1/1/N:27,28,1,2,7,5,6,3,4,8,9,11,12,23,24,25,26,10,13,29,17,16,15,14,18,20,19,22,21,30,31,36,32,35,33,34,37/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;d9;;s2d13;s3d4;s5d6;s7;s8d10;s10d17;s9s14;;s15;;;s23;s24;s17;;s16;d11s13;s12d21;d20s21;s23s24s28;s25s26s29;s19s21;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;s34;/rC:-.8675,.4975,0;;.8654,4.504,0;1.7329,6.0065,0;-.0051,5.0066,0;.8624,6.5091,0;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.73,5.0065,0;-.011,6.0117,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;2.5961,4.5065,0;-2.0915,9.1042,0;-3.7228,8.514,0;-1.7496,8.159,0;-3.3809,7.5689,0;6.0667,1.5076,0;-3.4166,10.2174,0;-.877,6.5117,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;-3.0764,9.277,0;-2.3926,7.3867,0;4.3332,.4948,0;2.596,3.5065,0;3.4621,5.0065,0;-1.3001,.2469,0;0,-.5,0;.8661,4.004,0;2.1663,6.2559,0;-.4374,4.7553,0;.8639,7.0091,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-2.0914,9.6042,0;-1.599,9.1905,0;-4.1565,8.2653,0;-4.0428,8.8982,0;-1.3165,8.409,0;-1.4274,7.7766,0;-3.3838,7.0689,0;-3.8736,7.4839,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;-3.8868,10.0473,0;-2.9465,10.3875,0;-3.5867,10.6876,0;-1.127,6.0787,0;-.627,6.9447,0;4.7666,.2454,0;2.163,3.2565,0;-2.5654,6.9175,0;

Duplicates DB00619_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p7.sdf

Formula	C₂₉H₃₂N₇O
MW	494.62
InChIKey	KTUFNOKKBVMGRW-BBEXRMDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.8263
PSA	87.48
MR	155.459
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.83471
PM7_Total_Energy_ev	-5584.97154
PM7_Electronic_Energy_ev	-53051.87314
PM7_Dipole_Debye	30.64956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.033
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	520.38
PM7_COSMO_Volue_cubic_ang	615.64
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	10.033
PM7_Energy_Gap_ev	5.849
PM7_Global_Hardness_ev	2.9245
PM7_Global_Softness_ev	0.3419387929560609
PM7_Chemical_Potential_ev	-7.1085
PM7_Electronigativity_ev	7.1085
PM7_Back_Donation_Energy_ev	-0.731125
PM7_Electrophilicity_ev	8.639215635151308
OPENEYE_Name	4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI	1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/p+1/fC29H32N7O/h32,34,36H/q+1
InChI_3D	1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/p+1
AuxInfo	1/1/N:27,28,1,2,7,5,6,3,4,8,9,11,12,23,24,25,26,10,13,29,17,16,15,14,18,20,19,22,21,30,31,36,32,35,33,34,37/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;d9;;s2d13;s3d4;s5d6;s7;s8d10;s10d17;s9s14;;s15;;;s23;s24;s17;;s16;d11s13;s12d21;d20s21;s23s24s28;s25s26s29;s19s21;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;s34;/rC:-.8675,.4975,0;;.8654,4.504,0;1.7329,6.0065,0;-.0051,5.0066,0;.8624,6.5091,0;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.73,5.0065,0;-.011,6.0117,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;2.5961,4.5065,0;-2.0915,9.1042,0;-3.7228,8.514,0;-1.7496,8.159,0;-3.3809,7.5689,0;6.0667,1.5076,0;-3.4166,10.2174,0;-.877,6.5117,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;-3.0764,9.277,0;-2.3926,7.3867,0;4.3332,.4948,0;2.596,3.5065,0;3.4621,5.0065,0;-1.3001,.2469,0;0,-.5,0;.8661,4.004,0;2.1663,6.2559,0;-.4374,4.7553,0;.8639,7.0091,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;-2.0914,9.6042,0;-1.599,9.1905,0;-4.1565,8.2653,0;-4.0428,8.8982,0;-1.3165,8.409,0;-1.4274,7.7766,0;-3.3838,7.0689,0;-3.8736,7.4839,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;-3.8868,10.0473,0;-2.9465,10.3875,0;-3.5867,10.6876,0;-1.127,6.0787,0;-.627,6.9447,0;4.7666,.2454,0;2.163,3.2565,0;-2.5654,6.9175,0;
Duplicates	DB00619_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p7.sdf