CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07994 (7506)

Formula C₂₆H₂₃N₅O

MW 421.5

InChIKey KMBPJSHPAXOXBT-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 6.0524

PSA 88.85

MR 128.501

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.33482

PM7_Total_Energy_ev -4728.39305

PM7_Electronic_Energy_ev -42003.15133

PM7_Dipole_Debye 2.76145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.631

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 422.53

PM7_COSMO_Volue_cubic_ang 505.59

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 7.631

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -4.117

PM7_Electronigativity_ev 4.117

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 2.4117371940808194

OPENEYE_Name ~{N}3-[[5-(1~{H}-indol-6-yl)-2-(2-pyridylmethoxy)phenyl]methyl]pyridine-2,3-diamine

SMILES c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4

Canonical_SMILES Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2c(c1)[nH]cc2

InChI 1/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)/f/h27H2

InChI_3D 1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)

AuxInfo 1/1/N:1,2,3,9,7,4,5,6,8,10,13,14,15,11,12,25,26,16,17,18,19,23,21,20,22,24,30,27,29,28,31,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;d3;d6;s1;;;;s2;s3;d10;s4s10;s6d11;s5d12s17;s11;s12d16;s7;s8d19;d9;d21;s19;s23;d13s23;d14s24;s15s20;s24;s21s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s29;s30;s30;s31;/rC:-6.0667,.4878,0;-6.9371,.9802,0;.8615,5.5008,0;.868,-.4978,0;;-1.7306,.9982,0;-.0068,5.0045,0;-2.6026,1.4982,0;-5.2022,.9904,0;2.6938,-.3125,0;-.8676,2.5033,0;.868,1.5138,0;-6.9431,1.9854,0;.8629,6.506,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;-1.7396,3.0033,0;1.736,1.0058,0;-.8735,5.5033,0;-2.6115,2.5033,0;-5.2081,1.9956,0;-.8721,6.5085,0;-1.7396,4.0033,0;-4.3436,2.4982,0;-6.0786,2.4982,0;-.0039,7.0149,0;2.6938,1.3169,0;-1.7389,7.0072,0;-1.7396,5.0033,0;-3.479,3.0007,0;-6.0638,-.0122,0;-7.3683,.727,0;1.2937,5.2495,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-.0075,4.5045,0;-3.0341,1.2456,0;-4.768,.7424,0;2.8483,-.788,0;-.4349,2.7539,0;.868,2.0138,0;-7.3783,2.2315,0;1.297,6.7541,0;3.7858,.5023,0;-2.2396,4.0033,0;-1.2396,4.0033,0;-4.5948,2.9304,0;-4.0923,2.0659,0;2.8483,1.7924,0;-1.7396,7.5072,0;-2.1715,6.7565,0;-2.1726,5.2533,0;

Duplicates DB07994

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07994.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07994.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07994.sdf

Formula	C₂₆H₂₃N₅O
MW	421.5
InChIKey	KMBPJSHPAXOXBT-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	6.0524
PSA	88.85
MR	128.501
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.33482
PM7_Total_Energy_ev	-4728.39305
PM7_Electronic_Energy_ev	-42003.15133
PM7_Dipole_Debye	2.76145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.631
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	422.53
PM7_COSMO_Volue_cubic_ang	505.59
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	7.631
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-4.117
PM7_Electronigativity_ev	4.117
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	2.4117371940808194
OPENEYE_Name	~{N}3-[[5-(1~{H}-indol-6-yl)-2-(2-pyridylmethoxy)phenyl]methyl]pyridine-2,3-diamine
SMILES	c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4
Canonical_SMILES	Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2c(c1)[nH]cc2
InChI	1/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)/f/h27H2
InChI_3D	1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
AuxInfo	1/1/N:1,2,3,9,7,4,5,6,8,10,13,14,15,11,12,25,26,16,17,18,19,23,21,20,22,24,30,27,29,28,31,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;d3;d6;s1;;;;s2;s3;d10;s4s10;s6d11;s5d12s17;s11;s12d16;s7;s8d19;d9;d21;s19;s23;d13s23;d14s24;s15s20;s24;s21s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s29;s30;s30;s31;/rC:-6.0667,.4878,0;-6.9371,.9802,0;.8615,5.5008,0;.868,-.4978,0;;-1.7306,.9982,0;-.0068,5.0045,0;-2.6026,1.4982,0;-5.2022,.9904,0;2.6938,-.3125,0;-.8676,2.5033,0;.868,1.5138,0;-6.9431,1.9854,0;.8629,6.506,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;-1.7396,3.0033,0;1.736,1.0058,0;-.8735,5.5033,0;-2.6115,2.5033,0;-5.2081,1.9956,0;-.8721,6.5085,0;-1.7396,4.0033,0;-4.3436,2.4982,0;-6.0786,2.4982,0;-.0039,7.0149,0;2.6938,1.3169,0;-1.7389,7.0072,0;-1.7396,5.0033,0;-3.479,3.0007,0;-6.0638,-.0122,0;-7.3683,.727,0;1.2937,5.2495,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-.0075,4.5045,0;-3.0341,1.2456,0;-4.768,.7424,0;2.8483,-.788,0;-.4349,2.7539,0;.868,2.0138,0;-7.3783,2.2315,0;1.297,6.7541,0;3.7858,.5023,0;-2.2396,4.0033,0;-1.2396,4.0033,0;-4.5948,2.9304,0;-4.0923,2.0659,0;2.8483,1.7924,0;-1.7396,7.5072,0;-2.1715,6.7565,0;-2.1726,5.2533,0;
Duplicates	DB07994
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07994.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07994.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07994.sdf