CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01406 (1575)

Formula C₂₂H₂₇NO₂

MW 337.46

InChIKey POZRVZJJTULAOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.221

PSA 46.26

MR 98.8578

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.61238

PM7_Total_Energy_ev -3840.81811

PM7_Electronic_Energy_ev -33940.78698

PM7_Dipole_Debye 5.09141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 340.72

PM7_COSMO_Volue_cubic_ang 428.1

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.550996403929365

OPENEYE_Name (1~{S},2~{R},13~{R},14~{S},17~{R},18~{S})-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

SMILES C#CC1(CCC2C1(CCC3C2CCC4=Cc5c(cno5)CC43C)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cno3

InChI 1/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3

InChI_3D 1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

AuxInfo 1/0/N:1,21,22,2,9,10,12,11,14,13,6,8,3,4,7,15,16,17,5,19,20,18,23,25,24/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d4;s5;d6;s4;s7;s9;;;s11;s12;s10;s12s15;s11s15;s2s13;s7s8s16;s14s17s18;s19;s20;d3;s5s23;s18;s1;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s25;/rC:-2.6464,2.6144,0;-2.002,1.8498,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-5.2249,-3.0139,0;-4.3557,-2.5163,0;-5.2249,-1.0027,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;.2533,1.8501,0;-2.9687,2.9967,0;-8.1936,-1.1516,0;-5.2251,-3.5139,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;.0832,2.3203,0;

Duplicates DB01406

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01406.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01406.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01406.sdf

Formula	C₂₂H₂₇NO₂
MW	337.46
InChIKey	POZRVZJJTULAOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.221
PSA	46.26
MR	98.8578
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.61238
PM7_Total_Energy_ev	-3840.81811
PM7_Electronic_Energy_ev	-33940.78698
PM7_Dipole_Debye	5.09141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	340.72
PM7_COSMO_Volue_cubic_ang	428.1
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.550996403929365
OPENEYE_Name	(1~{S},2~{R},13~{R},14~{S},17~{R},18~{S})-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=Cc5c(cno5)CC43C)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cno3
InChI	1/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3
InChI_3D	1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
AuxInfo	1/0/N:1,21,22,2,9,10,12,11,14,13,6,8,3,4,7,15,16,17,5,19,20,18,23,25,24/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d4;s5;d6;s4;s7;s9;;;s11;s12;s10;s12s15;s11s15;s2s13;s7s8s16;s14s17s18;s19;s20;d3;s5s23;s18;s1;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s25;/rC:-2.6464,2.6144,0;-2.002,1.8498,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-5.2249,-3.0139,0;-4.3557,-2.5163,0;-5.2249,-1.0027,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;.2533,1.8501,0;-2.9687,2.9967,0;-8.1936,-1.1516,0;-5.2251,-3.5139,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;.0832,2.3203,0;
Duplicates	DB01406
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01406.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01406.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01406.sdf