CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16302_p0 (12989)

Formula C₂₃H₃₄N₄O₂

MW 398.55

InChIKey PLMAPPWZOQMTBI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.17568

PSA 68.6

MR 122.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.5267

PM7_Total_Energy_ev -4619.14385

PM7_Electronic_Energy_ev -38952.03029

PM7_Dipole_Debye 6.49614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 457.32

PM7_COSMO_Volue_cubic_ang 524.25

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.578304048892284

OPENEYE_Name ~{N}-[4-[2-[4-(3-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-propanamide

SMILES C(#N)c1cccc(c1)N2CCN(CC2)CCC3CCC(CC3)NC(=O)CCOC

Canonical_SMILES COCCC(=O)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1cccc(c1)C#N

InChI 1/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/t19-,21-

AuxInfo 1/1/N:19,2,3,4,9,10,11,12,21,20,22,15,16,13,14,23,5,1,17,6,18,7,8,24,27,26,25,28,29/E:(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;;;;s9;s10;;;s13;s14;s9s10;s11s12;;s8;s17;s21;s20;t1;s7s13s14;s15s16s22;s8s18;d8;s19s23;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:2.6002,-3.5118,0;-.0001,-3.0105,0;.8674,-3.508,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;.8674,-1.4976,0;3.0198,8.3064,0;.5217,6.201,0;1.8519,5.087,0;1.1671,6.9716,0;2.4973,5.8577,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,5.2626,0;2.1582,6.8039,0;6.0168,9.3152,0;3.0169,9.3064,0;.8674,3.5126,0;.8674,2.5126,0;4.0169,9.3094,0;3.4655,-4.013,0;.8674,-.4976,0;.8674,1.5126,0;2.1552,7.8039,0;3.8873,7.809,0;5.0168,9.3123,0;-.4328,-3.2611,0;.8674,-4.008,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.0895,5.9497,0;.1996,6.5834,0;2.2849,4.837,0;1.6804,4.6174,0;.7334,7.2204,0;1.3358,7.4423,0;2.931,6.1064,0;2.8183,5.4744,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3752,5.1748,0;2.6507,6.8902,0;6.0154,9.8152,0;6.0183,8.8152,0;6.5168,9.3167,0;3.0154,9.8064,0;2.5169,9.305,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;4.0154,9.8094,0;4.0183,8.8094,0;1.7215,8.0526,0;

Duplicates DB16302_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p0.sdf

Formula	C₂₃H₃₄N₄O₂
MW	398.55
InChIKey	PLMAPPWZOQMTBI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.17568
PSA	68.6
MR	122.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.5267
PM7_Total_Energy_ev	-4619.14385
PM7_Electronic_Energy_ev	-38952.03029
PM7_Dipole_Debye	6.49614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	457.32
PM7_COSMO_Volue_cubic_ang	524.25
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.578304048892284
OPENEYE_Name	~{N}-[4-[2-[4-(3-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-methoxy-propanamide
SMILES	C(#N)c1cccc(c1)N2CCN(CC2)CCC3CCC(CC3)NC(=O)CCOC
Canonical_SMILES	COCCC(=O)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1cccc(c1)C#N
InChI	1/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)/t19-,21-
AuxInfo	1/1/N:19,2,3,4,9,10,11,12,21,20,22,15,16,13,14,23,5,1,17,6,18,7,8,24,27,26,25,28,29/E:(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;;;;s9;s10;;;s13;s14;s9s10;s11s12;;s8;s17;s21;s20;t1;s7s13s14;s15s16s22;s8s18;d8;s19s23;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:2.6002,-3.5118,0;-.0001,-3.0105,0;.8674,-3.508,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;.8674,-1.4976,0;3.0198,8.3064,0;.5217,6.201,0;1.8519,5.087,0;1.1671,6.9716,0;2.4973,5.8577,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,5.2626,0;2.1582,6.8039,0;6.0168,9.3152,0;3.0169,9.3064,0;.8674,3.5126,0;.8674,2.5126,0;4.0169,9.3094,0;3.4655,-4.013,0;.8674,-.4976,0;.8674,1.5126,0;2.1552,7.8039,0;3.8873,7.809,0;5.0168,9.3123,0;-.4328,-3.2611,0;.8674,-4.008,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.0895,5.9497,0;.1996,6.5834,0;2.2849,4.837,0;1.6804,4.6174,0;.7334,7.2204,0;1.3358,7.4423,0;2.931,6.1064,0;2.8183,5.4744,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3752,5.1748,0;2.6507,6.8902,0;6.0154,9.8152,0;6.0183,8.8152,0;6.5168,9.3167,0;3.0154,9.8064,0;2.5169,9.305,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;4.0154,9.8094,0;4.0183,8.8094,0;1.7215,8.0526,0;
Duplicates	DB16302_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16302_p0.sdf