CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12930_p0 (10695)

Formula C₂₃H₂₉N₃O

MW 363.5

InChIKey YNZFUWZUGRBMHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.2493

PSA 29.95

MR 123.876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.47189

PM7_Total_Energy_ev -4068.72683

PM7_Electronic_Energy_ev -35599.71052

PM7_Dipole_Debye 2.06531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.854

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 395.94

PM7_COSMO_Volue_cubic_ang 467.14

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 7.854

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -4.142

PM7_Electronigativity_ev 4.142

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 2.3109057112068965

OPENEYE_Name 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol

SMILES c1ccc2c(c1)C=Cc3ccccc3N2CCCN4CCN(CC4)CCO

Canonical_SMILES OCCN1CCN(CC1)CCCN1c2ccccc2C=Cc2c1cccc2

InChI 1/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2

InChI_3D 1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2

AuxInfo 1/0/N:1,2,3,4,19,5,6,7,8,13,14,21,20,15,16,17,18,22,23,9,10,11,12,25,26,24,27/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;;s15;s16;;s19;s19;;s22;s11s12s20;s15s16s21;s17s18s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.7317,-5.5092,0;1.9969,-5.5168,0;3.7361,-6.5142,0;2.0013,-6.5219,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8754,-8.0255,0;2.8797,-9.0255,0;2.8446,-1.0154,0;2.8621,-5.0154,0;2.871,-7.0255,0;2.8841,-10.0255,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;3.8998,-5.0382,0;4.2246,-5.5934,0;1.5048,-5.6053,0;1.8247,-5.0474,0;4.228,-6.4243,0;3.911,-6.9827,0;1.8306,-6.9918,0;1.5087,-6.4362,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3754,-8.0277,0;3.3753,-8.0233,0;3.3797,-9.0233,0;2.3797,-9.0277,0;3.3182,-10.2736,0;

Duplicates DB12930_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p0.sdf

Formula	C₂₃H₂₉N₃O
MW	363.5
InChIKey	YNZFUWZUGRBMHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.2493
PSA	29.95
MR	123.876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.47189
PM7_Total_Energy_ev	-4068.72683
PM7_Electronic_Energy_ev	-35599.71052
PM7_Dipole_Debye	2.06531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.854
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	395.94
PM7_COSMO_Volue_cubic_ang	467.14
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	7.854
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-4.142
PM7_Electronigativity_ev	4.142
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	2.3109057112068965
OPENEYE_Name	2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol
SMILES	c1ccc2c(c1)C=Cc3ccccc3N2CCCN4CCN(CC4)CCO
Canonical_SMILES	OCCN1CCN(CC1)CCCN1c2ccccc2C=Cc2c1cccc2
InChI	1/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
InChI_3D	1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
AuxInfo	1/0/N:1,2,3,4,19,5,6,7,8,13,14,21,20,15,16,17,18,22,23,9,10,11,12,25,26,24,27/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(20,21)(22,23)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10d13;;;s15;s16;;s19;s19;;s22;s11s12s20;s15s16s21;s17s18s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.7317,-5.5092,0;1.9969,-5.5168,0;3.7361,-6.5142,0;2.0013,-6.5219,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8754,-8.0255,0;2.8797,-9.0255,0;2.8446,-1.0154,0;2.8621,-5.0154,0;2.871,-7.0255,0;2.8841,-10.0255,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;2.1114,1.6431,0;3.5499,1.645,0;3.8998,-5.0382,0;4.2246,-5.5934,0;1.5048,-5.6053,0;1.8247,-5.0474,0;4.228,-6.4243,0;3.911,-6.9827,0;1.8306,-6.9918,0;1.5087,-6.4362,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3754,-8.0277,0;3.3753,-8.0233,0;3.3797,-9.0233,0;2.3797,-9.0277,0;3.3182,-10.2736,0;
Duplicates	DB12930_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p0.sdf