CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07213_p7 (6609)

Formula C₂₄H₂₆N₇O

MW 428.52

InChIKey FNWHPLLNMLOZTL-MYIKXARPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.1266

PSA 110.71

MR 129.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 270.10445

PM7_Total_Energy_ev -4888.25283

PM7_Electronic_Energy_ev -41782.06348

PM7_Dipole_Debye 23.3596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.513

PM7_LUMO_Energy_ev -3.463

PM7_COSMO_Area_square_ang 444.62

PM7_COSMO_Volue_cubic_ang 505.4

PM7_Electron_Affinity_ev 3.463

PM7_Ionization_Energy_ev 10.513

PM7_Energy_Gap_ev 7.05

PM7_Global_Hardness_ev 3.525

PM7_Global_Softness_ev 0.28368794326241137

PM7_Chemical_Potential_ev -6.988

PM7_Electronigativity_ev 6.988

PM7_Back_Donation_Energy_ev -0.88125

PM7_Electrophilicity_ev 6.92654524822695

OPENEYE_Name [5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1~{H}-indol-2-yl]-1~{H}-indazol-6-yl]-2~{H}-triazol-4-yl]methanol

SMILES c1cc(cc2c1c(n[nH]2)c3cc4cc(ccc4[nH]3)C[NH+]5CCCCC5)c6c(n[nH]n6)CO

Canonical_SMILES OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)C[NH+]1CCCCC1

InChI 1/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/p+1/fC24H26N7O/h26,30-31H/q+1

InChI_3D 1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/p+1

AuxInfo 1/1/N:18,19,20,3,2,1,4,21,22,5,7,6,23,24,11,10,9,8,12,13,16,17,15,14,28,29,27,25,26,30,31,32/E:(2,3)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5s6;s2d7;s3d5;s4d9;s7d8;s8;s10;d6s14;s15;;s18;s18;s19;s20;s11;s17;d14;d15;d17;s12s16;s13s25;s26s27;s21s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s32;s31;/rC:.868,-.4979,0;;3.5389,-4.5443,0;2.7876,-3.8757,0;4.7009,-3.2543,0;3.9606,-1.575,0;.868,1.5137,0;1.736,-.0013,0;3.9604,-2.5821,0;0,1.0058,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;-.8675,1.5033,0;3.0028,-1.2637,0;-1.7803,1.0951,0;6.8202,-8.062,0;5.8921,-7.6895,0;7.6104,-7.4491,0;5.7529,-6.694,0;7.4711,-6.4536,0;5.2396,-4.9017,0;-1.9837,.116,0;3.2858,.5022,0;-.9764,2.4988,0;-2.4554,1.8334,0;2.4109,-2.0784,0;2.6938,1.3168,0;-1.9564,2.7053,0;6.5416,-6.071,0;-2.1871,-.8631,0;.8677,-.9979,0;-.4327,-.2506,0;3.4364,-5.0337,0;2.3121,-4.0301,0;5.1765,-3.1001,0;4.3652,-1.2812,0;.868,2.0137,0;7.1912,-8.3971,0;6.5554,-8.4861,0;5.7888,-8.1787,0;5.3924,-7.6722,0;8.0862,-7.2953,0;7.844,-7.8912,0;5.2775,-6.8491,0;5.5167,-6.2533,0;7.5773,-5.965,0;7.9708,-6.4723,0;5.5736,-4.5297,0;4.9055,-5.2737,0;-1.4941,.0143,0;-2.4732,.2177,0;1.9109,-2.0783,0;2.8483,1.7923,0;-2.1611,3.1615,0;-1.8139,-1.1959,0;6.8077,-5.6476,0;

Duplicates DB07213_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p7.sdf

Formula	C₂₄H₂₆N₇O
MW	428.52
InChIKey	FNWHPLLNMLOZTL-MYIKXARPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.1266
PSA	110.71
MR	129.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	270.10445
PM7_Total_Energy_ev	-4888.25283
PM7_Electronic_Energy_ev	-41782.06348
PM7_Dipole_Debye	23.3596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.513
PM7_LUMO_Energy_ev	-3.463
PM7_COSMO_Area_square_ang	444.62
PM7_COSMO_Volue_cubic_ang	505.4
PM7_Electron_Affinity_ev	3.463
PM7_Ionization_Energy_ev	10.513
PM7_Energy_Gap_ev	7.05
PM7_Global_Hardness_ev	3.525
PM7_Global_Softness_ev	0.28368794326241137
PM7_Chemical_Potential_ev	-6.988
PM7_Electronigativity_ev	6.988
PM7_Back_Donation_Energy_ev	-0.88125
PM7_Electrophilicity_ev	6.92654524822695
OPENEYE_Name	[5-[3-[5-(piperidin-1-ium-1-ylmethyl)-1~{H}-indol-2-yl]-1~{H}-indazol-6-yl]-2~{H}-triazol-4-yl]methanol
SMILES	c1cc(cc2c1c(n[nH]2)c3cc4cc(ccc4[nH]3)C[NH+]5CCCCC5)c6c(n[nH]n6)CO
Canonical_SMILES	OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)C[NH+]1CCCCC1
InChI	1/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/p+1/fC24H26N7O/h26,30-31H/q+1
InChI_3D	1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/p+1
AuxInfo	1/1/N:18,19,20,3,2,1,4,21,22,5,7,6,23,24,11,10,9,8,12,13,16,17,15,14,28,29,27,25,26,30,31,32/E:(2,3)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5s6;s2d7;s3d5;s4d9;s7d8;s8;s10;d6s14;s15;;s18;s18;s19;s20;s11;s17;d14;d15;d17;s12s16;s13s25;s26s27;s21s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s32;s31;/rC:.868,-.4979,0;;3.5389,-4.5443,0;2.7876,-3.8757,0;4.7009,-3.2543,0;3.9606,-1.575,0;.868,1.5137,0;1.736,-.0013,0;3.9604,-2.5821,0;0,1.0058,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;-.8675,1.5033,0;3.0028,-1.2637,0;-1.7803,1.0951,0;6.8202,-8.062,0;5.8921,-7.6895,0;7.6104,-7.4491,0;5.7529,-6.694,0;7.4711,-6.4536,0;5.2396,-4.9017,0;-1.9837,.116,0;3.2858,.5022,0;-.9764,2.4988,0;-2.4554,1.8334,0;2.4109,-2.0784,0;2.6938,1.3168,0;-1.9564,2.7053,0;6.5416,-6.071,0;-2.1871,-.8631,0;.8677,-.9979,0;-.4327,-.2506,0;3.4364,-5.0337,0;2.3121,-4.0301,0;5.1765,-3.1001,0;4.3652,-1.2812,0;.868,2.0137,0;7.1912,-8.3971,0;6.5554,-8.4861,0;5.7888,-8.1787,0;5.3924,-7.6722,0;8.0862,-7.2953,0;7.844,-7.8912,0;5.2775,-6.8491,0;5.5167,-6.2533,0;7.5773,-5.965,0;7.9708,-6.4723,0;5.5736,-4.5297,0;4.9055,-5.2737,0;-1.4941,.0143,0;-2.4732,.2177,0;1.9109,-2.0783,0;2.8483,1.7923,0;-2.1611,3.1615,0;-1.8139,-1.1959,0;6.8077,-5.6476,0;
Duplicates	DB07213_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p7.sdf