CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12879_p0 (10644)

Formula C₁₉H₁₇NO

MW 275.35

InChIKey QLMMOGWZCFQAPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 3.8979

PSA 12.47

MR 86.979

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.29224

PM7_Total_Energy_ev -3041.49572

PM7_Electronic_Energy_ev -22703.20977

PM7_Dipole_Debye 2.82908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 308.91

PM7_COSMO_Volue_cubic_ang 355.41

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.584087534844261

OPENEYE_Name ~{N}-(benzo[b][1]benzoxepin-5-ylmethyl)-~{N}-methyl-prop-2-yn-1-amine

SMILES C#CCN(C)CC1=Cc2ccccc2Oc3c1cccc3

Canonical_SMILES C#CCN(CC1=Cc2ccccc2Oc2c1cccc2)C

InChI 1/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

InChI_3D 1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

AuxInfo 1/0/N:1,17,2,3,4,5,6,7,8,9,10,18,15,19,11,16,12,13,14,20,21/rA:38cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;s11;s12d15;;s2;s16;s17s18s19;s13s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s17;s18;s18;s19;s19;/rC:2.5079,5.4744,0;3.0718,4.6486,0;;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;5.1969,3.0725,0;3.6358,3.8228,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;2.2259,5.8873,0;-.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;5.2346,2.5739,0;5.1591,3.571,0;5.6954,3.1102,0;3.2229,3.5408,0;4.0487,4.1048,0;3.3159,2.3123,0;4.2172,1.8791,0;

Duplicates DB12879_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p0.sdf

Formula	C₁₉H₁₇NO
MW	275.35
InChIKey	QLMMOGWZCFQAPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	3.8979
PSA	12.47
MR	86.979
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.29224
PM7_Total_Energy_ev	-3041.49572
PM7_Electronic_Energy_ev	-22703.20977
PM7_Dipole_Debye	2.82908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	308.91
PM7_COSMO_Volue_cubic_ang	355.41
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.584087534844261
OPENEYE_Name	~{N}-(benzo[b][1]benzoxepin-5-ylmethyl)-~{N}-methyl-prop-2-yn-1-amine
SMILES	C#CCN(C)CC1=Cc2ccccc2Oc3c1cccc3
Canonical_SMILES	C#CCN(CC1=Cc2ccccc2Oc2c1cccc2)C
InChI	1/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
InChI_3D	1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
AuxInfo	1/0/N:1,17,2,3,4,5,6,7,8,9,10,18,15,19,11,16,12,13,14,20,21/rA:38cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;s11;s12d15;;s2;s16;s17s18s19;s13s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s17;s18;s18;s19;s19;/rC:2.5079,5.4744,0;3.0718,4.6486,0;;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;5.1969,3.0725,0;3.6358,3.8228,0;3.7665,2.0957,0;4.1997,2.997,0;2.8446,-1.0154,0;2.2259,5.8873,0;-.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;5.2346,2.5739,0;5.1591,3.571,0;5.6954,3.1102,0;3.2229,3.5408,0;4.0487,4.1048,0;3.3159,2.3123,0;4.2172,1.8791,0;
Duplicates	DB12879_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12879_p0.sdf