CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08073_p0_t0 (7616)

Formula C₂₄H₂₃N₅O

MW 397.48

InChIKey YWTBGJGMTBHQTM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.0637

PSA 92.61

MR 119.448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.26847

PM7_Total_Energy_ev -4482.52238

PM7_Electronic_Energy_ev -38654.01807

PM7_Dipole_Debye 3.42563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 413.2

PM7_COSMO_Volue_cubic_ang 483.36

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.628177542696916

OPENEYE_Name (2~{S})-1-(1~{H}-indol-3-yl)-3-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]propan-2-amine

SMILES c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)c(n[nH]5)C)N

Canonical_SMILES N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2

InChI 1/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/f/h29H

InChI_3D 1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1

AuxInfo 1/1/N:21,1,2,3,5,4,6,22,8,7,9,11,10,23,20,14,15,16,24,19,12,13,17,18,29,25,27,26,28,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;d3;s7;s4d7;d8s9s14;d11s12;d5s12;s6d13;s8d10;s13;s20;s16;;s22s23;d9s10;d20;s11s17;s18s26;s24;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s29;/rC:;0,1.0058,0;.868,-.4978,0;4.198,-7.7153,0;.868,1.5138,0;4.5157,-8.6695,0;2.5475,-8.2541,0;3.5681,-5.8114,0;1.9186,-6.3499,0;2.277,-4.6523,0;3.2858,.5023,0;1.736,-.0012,0;2.8542,-9.206,0;3.2139,-7.5077,0;2.9022,-6.5575,0;2.6938,-.3125,0;1.736,1.0058,0;3.8395,-9.4139,0;3.2605,-4.8599,0;2.3518,-10.0789,0;1.3574,-10.1848,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;1.6011,-5.3962,0;3.0268,-10.8263,0;2.6938,1.3169,0;3.9461,-10.4153,0;2.3607,-2.5236,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.531,-7.3423,0;.868,2.0138,0;5.005,-8.7728,0;2.0583,-8.1506,0;4.0573,-5.9147,0;1.5857,-6.7229,0;2.1232,-4.1765,0;3.7858,.5023,0;1.4104,-10.682,0;1.3044,-9.6876,0;.8602,-10.2377,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.3794,-10.6647,0;1.9891,-2.189,0;2.2567,-3.0127,0;

Duplicates DB08073_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p0_t0.sdf

Formula	C₂₄H₂₃N₅O
MW	397.48
InChIKey	YWTBGJGMTBHQTM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.0637
PSA	92.61
MR	119.448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.26847
PM7_Total_Energy_ev	-4482.52238
PM7_Electronic_Energy_ev	-38654.01807
PM7_Dipole_Debye	3.42563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	413.2
PM7_COSMO_Volue_cubic_ang	483.36
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.628177542696916
OPENEYE_Name	(2~{S})-1-(1~{H}-indol-3-yl)-3-[[5-(3-methyl-1~{H}-indazol-5-yl)-3-pyridyl]oxy]propan-2-amine
SMILES	c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)c(n[nH]5)C)N
Canonical_SMILES	N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
InChI	1/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/f/h29H
InChI_3D	1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
AuxInfo	1/1/N:21,1,2,3,5,4,6,22,8,7,9,11,10,23,20,14,15,16,24,19,12,13,17,18,29,25,27,26,28,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;d3;s7;s4d7;d8s9s14;d11s12;d5s12;s6d13;s8d10;s13;s20;s16;;s22s23;d9s10;d20;s11s17;s18s26;s24;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s29;/rC:;0,1.0058,0;.868,-.4978,0;4.198,-7.7153,0;.868,1.5138,0;4.5157,-8.6695,0;2.5475,-8.2541,0;3.5681,-5.8114,0;1.9186,-6.3499,0;2.277,-4.6523,0;3.2858,.5023,0;1.736,-.0012,0;2.8542,-9.206,0;3.2139,-7.5077,0;2.9022,-6.5575,0;2.6938,-.3125,0;1.736,1.0058,0;3.8395,-9.4139,0;3.2605,-4.8599,0;2.3518,-10.0789,0;1.3574,-10.1848,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;1.6011,-5.3962,0;3.0268,-10.8263,0;2.6938,1.3169,0;3.9461,-10.4153,0;2.3607,-2.5236,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.531,-7.3423,0;.868,2.0138,0;5.005,-8.7728,0;2.0583,-8.1506,0;4.0573,-5.9147,0;1.5857,-6.7229,0;2.1232,-4.1765,0;3.7858,.5023,0;1.4104,-10.682,0;1.3044,-9.6876,0;.8602,-10.2377,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.3794,-10.6647,0;1.9891,-2.189,0;2.2567,-3.0127,0;
Duplicates	DB08073_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08073_p0_t0.sdf