CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07593 (7062)

Formula C₁₉H₂₇NO₃

MW 317.43

InChIKey ONABDOMWRCXLPX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.4167

PSA 55.4

MR 91.6917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.04001

PM7_Total_Energy_ev -3771.10734

PM7_Electronic_Energy_ev -30518.80872

PM7_Dipole_Debye 4.34527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 358.82

PM7_COSMO_Volue_cubic_ang 421.79

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.2027534853921065

OPENEYE_Name (1-benzylcyclopentyl) ~{N}-[(1~{S})-1-formylpentyl]carbamate

SMILES c1ccc(cc1)CC2(CCCC2)OC(=O)NC(C=O)CCCC

Canonical_SMILES CCCC[C@H](NC(=O)OC1(CCCC1)Cc1ccccc1)C=O

InChI 1/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1

AuxInfo 1/1/N:14,16,17,1,2,3,9,10,4,5,18,11,12,15,7,6,19,8,13,20,21,22,23/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11s12;;s6s13;s14;s16;s17;s7s18;s8s19;d7;d8;s8s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1335,3.4465,0;2.3295,5.3818,0;-1.4011,5.5689,0;-.6578,6.2404,0;-.9943,4.6539,0;.2119,5.7379,0;0,4.7604,0;7.3861,5.9804,0;0,3.0104,0;6.4718,5.5755,0;5.5574,5.1706,0;4.643,4.7657,0;3.7287,4.3609,0;3.3238,5.2752,0;5.1278,3.34,0;1.9246,6.2961,0;1.74,4.5739,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8388,3.0426,0;-1.6953,5.9732,0;-1.834,5.3189,0;-.3641,6.645,0;-1.0297,6.5746,0;-1.4698,4.4992,0;-.8898,4.1649,0;.687,5.5821,0;.416,6.1944,0;7.1837,6.4376,0;7.5886,5.5232,0;7.8433,6.1828,0;.5,3.0104,0;-.5,3.0104,0;6.6742,5.1183,0;6.2693,6.0327,0;5.7598,4.7134,0;5.3549,5.6278,0;4.8455,4.3086,0;4.4406,5.2229,0;3.2715,4.1584,0;3.6185,5.6791,0;

Duplicates DB07593

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07593.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07593.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07593.sdf

Formula	C₁₉H₂₇NO₃
MW	317.43
InChIKey	ONABDOMWRCXLPX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.4167
PSA	55.4
MR	91.6917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.04001
PM7_Total_Energy_ev	-3771.10734
PM7_Electronic_Energy_ev	-30518.80872
PM7_Dipole_Debye	4.34527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	358.82
PM7_COSMO_Volue_cubic_ang	421.79
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.2027534853921065
OPENEYE_Name	(1-benzylcyclopentyl) ~{N}-[(1~{S})-1-formylpentyl]carbamate
SMILES	c1ccc(cc1)CC2(CCCC2)OC(=O)NC(C=O)CCCC
Canonical_SMILES	CCCC[C@H](NC(=O)OC1(CCCC1)Cc1ccccc1)C=O
InChI	1/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
AuxInfo	1/1/N:14,16,17,1,2,3,9,10,4,5,18,11,12,15,7,6,19,8,13,20,21,22,23/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11s12;;s6s13;s14;s16;s17;s7s18;s8s19;d7;d8;s8s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1335,3.4465,0;2.3295,5.3818,0;-1.4011,5.5689,0;-.6578,6.2404,0;-.9943,4.6539,0;.2119,5.7379,0;0,4.7604,0;7.3861,5.9804,0;0,3.0104,0;6.4718,5.5755,0;5.5574,5.1706,0;4.643,4.7657,0;3.7287,4.3609,0;3.3238,5.2752,0;5.1278,3.34,0;1.9246,6.2961,0;1.74,4.5739,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8388,3.0426,0;-1.6953,5.9732,0;-1.834,5.3189,0;-.3641,6.645,0;-1.0297,6.5746,0;-1.4698,4.4992,0;-.8898,4.1649,0;.687,5.5821,0;.416,6.1944,0;7.1837,6.4376,0;7.5886,5.5232,0;7.8433,6.1828,0;.5,3.0104,0;-.5,3.0104,0;6.6742,5.1183,0;6.2693,6.0327,0;5.7598,4.7134,0;5.3549,5.6278,0;4.8455,4.3086,0;4.4406,5.2229,0;3.2715,4.1584,0;3.6185,5.6791,0;
Duplicates	DB07593
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07593.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07593.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07593.sdf