CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12930_p7 (10696)

Formula C₂₃H₃₀N₃O

MW 364.51

InChIKey YNZFUWZUGRBMHL-WAAFRBEZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.4635

PSA 31.15

MR 124.839

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.44938

PM7_Total_Energy_ev -4075.92649

PM7_Electronic_Energy_ev -37122.7788

PM7_Dipole_Debye 18.44461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev -3.917

PM7_COSMO_Area_square_ang 383.38

PM7_COSMO_Volue_cubic_ang 474.74

PM7_Electron_Affinity_ev 3.917

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 6.04

PM7_Global_Hardness_ev 3.02

PM7_Global_Softness_ev 0.33112582781456956

PM7_Chemical_Potential_ev -6.937

PM7_Electronigativity_ev 6.937

PM7_Back_Donation_Energy_ev -0.755

PM7_Electrophilicity_ev 7.967213410596027

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

SMILES c1ccc2c(c1)C=Cc3ccccc3N2CCCN4CC[NH+](CC4)CCO

Canonical_SMILES OCC[N@@H+]1CCN(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/p+1/fC23H30N3O/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;4.0043,-8.359,0;4.6519,-9.121,0;2.8446,-1.0154,0;2.8621,-5.0154,0;2.871,-7.0255,0;5.2995,-9.8829,0;-.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;3.6233,-8.6828,0;4.3853,-8.0352,0;5.0329,-8.7972,0;4.2709,-9.4448,0;5.7914,-9.793,0;2.5505,-7.4094,0;

Duplicates DB12930_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p7.sdf

Formula	C₂₃H₃₀N₃O
MW	364.51
InChIKey	YNZFUWZUGRBMHL-WAAFRBEZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.4635
PSA	31.15
MR	124.839
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.44938
PM7_Total_Energy_ev	-4075.92649
PM7_Electronic_Energy_ev	-37122.7788
PM7_Dipole_Debye	18.44461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	-3.917
PM7_COSMO_Area_square_ang	383.38
PM7_COSMO_Volue_cubic_ang	474.74
PM7_Electron_Affinity_ev	3.917
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	6.04
PM7_Global_Hardness_ev	3.02
PM7_Global_Softness_ev	0.33112582781456956
PM7_Chemical_Potential_ev	-6.937
PM7_Electronigativity_ev	6.937
PM7_Back_Donation_Energy_ev	-0.755
PM7_Electrophilicity_ev	7.967213410596027
OPENEYE_Name	2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-ium-1-yl]ethanol
SMILES	c1ccc2c(c1)C=Cc3ccccc3N2CCCN4CC[NH+](CC4)CCO
Canonical_SMILES	OCC[N@@H+]1CCN(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/p+1/fC23H30N3O/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;4.0043,-8.359,0;4.6519,-9.121,0;2.8446,-1.0154,0;2.8621,-5.0154,0;2.871,-7.0255,0;5.2995,-9.8829,0;-.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;3.6233,-8.6828,0;4.3853,-8.0352,0;5.0329,-8.7972,0;4.2709,-9.4448,0;5.7914,-9.793,0;2.5505,-7.4094,0;
Duplicates	DB12930_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12930_p7.sdf