CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12415 (10178)

Formula C₂₆H₃₂N₂O

MW 388.55

InChIKey PAFKTGFSEFKSQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 2

Unbranched_Chain 1

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 4.39

logP 5.8108

PSA 38.05

MR 119.551

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.66209

PM7_Total_Energy_ev -4292.6433

PM7_Electronic_Energy_ev -40806.59241

PM7_Dipole_Debye 2.63324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 392.93

PM7_COSMO_Volue_cubic_ang 490.04

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.498735393123347

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C

InChI 1/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3

InChI_3D 1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1

AuxInfo 1/0/N:25,26,1,2,3,4,8,12,13,9,16,15,17,18,14,5,10,22,19,20,21,6,7,11,23,24,27,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;d8;d9;s8;s9;s10;;;s16;s15;s12;s13s19;s15s19;s14s16;s10s17s21;s11s18s20;s23;s24;d5s6;s5s7s11;s22;s1;s2;s3;s4;s5;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s29;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;2.6938,-.3126,0;2.6938,1.3168,0;9.977,4.9146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;6.7349,5.2887,0;1.8403,2.9227,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;10.4723,4.8459,0;

Duplicates DB12415

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12415.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12415.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12415.sdf

Formula	C₂₆H₃₂N₂O
MW	388.55
InChIKey	PAFKTGFSEFKSQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	2
Unbranched_Chain	1
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	4.39
logP	5.8108
PSA	38.05
MR	119.551
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.66209
PM7_Total_Energy_ev	-4292.6433
PM7_Electronic_Energy_ev	-40806.59241
PM7_Dipole_Debye	2.63324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	392.93
PM7_COSMO_Volue_cubic_ang	490.04
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.498735393123347
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	c1ccc2c(c1)ncn2C3=CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C
InChI	1/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3
InChI_3D	1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,4,8,12,13,9,16,15,17,18,14,5,10,22,19,20,21,6,7,11,23,24,27,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;d8;d9;s8;s9;s10;;;s16;s15;s12;s13s19;s15s19;s14s16;s10s17s21;s11s18s20;s23;s24;d5s6;s5s7s11;s22;s1;s2;s3;s4;s5;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s29;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;6.5802,4.8132,0;2.3298,3.0247,0;7.2501,4.0708,0;3.0029,2.2678,0;5.5968,4.606,0;2.6434,3.9849,0;8.2306,4.2754,0;5.6535,1.9405,0;8.5911,2.5774,0;7.6087,2.3627,0;4.6631,1.7325,0;5.2851,3.6507,0;4.301,3.4436,0;5.9607,2.8998,0;8.902,3.5337,0;6.9404,3.1141,0;3.9875,2.4835,0;7.919,3.3196,0;3.3166,3.225,0;2.6938,-.3126,0;2.6938,1.3168,0;9.977,4.9146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;6.7349,5.2887,0;1.8403,2.9227,0;5.1018,4.6762,0;5.5801,5.1057,0;2.1681,4.1402,0;2.7986,4.4602,0;8.044,4.7393,0;8.6544,4.5406,0;6.1488,1.8719,0;5.6709,1.4408,0;9.0864,2.5087,0;8.6104,2.0778,0;7.7968,1.8995,0;7.1841,2.0987,0;4.8496,1.2685,0;4.2387,1.468,0;5.13,3.1754,0;4.328,3.9428,0;6.1139,3.3758,0;9.3437,3.2993,0;8.0218,2.8303,0;7.8163,3.8089,0;8.4084,3.4223,0;2.9458,2.8896,0;3.6874,3.5605,0;2.9812,3.5958,0;10.4723,4.8459,0;
Duplicates	DB12415
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12415.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12415.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12415.sdf