CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05713_p0 (5546)

Formula C₂₇H₃₃N₅O₂

MW 459.59

InChIKey VYNKVNDKAOGAAQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.082

PSA 71.68

MR 145.064

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.2328

PM7_Total_Energy_ev -5282.64294

PM7_Electronic_Energy_ev -49992.16146

PM7_Dipole_Debye 6.18682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 476.12

PM7_COSMO_Volue_cubic_ang 572.37

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.5235822549139297

OPENEYE_Name ~{N}-[(1~{R})-2-[4-(1-methyl-4-piperidyl)piperazin-1-yl]-2-oxo-1-phenyl-ethyl]-1~{H}-indole-6-carboxamide

SMILES c1ccc(cc1)C(C(=O)N2CCN(CC2)C3CCN(CC3)C)NC(=O)c4ccc5cc[nH]c5c4

Canonical_SMILES CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)[nH]cc2

InChI 1/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1

AuxInfo 1/1/N:26,1,2,3,6,7,4,5,8,17,18,10,19,20,23,24,21,22,9,11,13,12,25,14,27,15,16,28,32,31,30,29,33,34/E:(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4s8;s5d9;d6s7;s9d11;s12;;;;s17;s18;;;s21;s22;s17s18;;s13s16;s10s14;s16s21s22;s23s24s25;s19s20s26;s15s27;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s28;s32;/rC:.1326,6.2628,0;.6377,5.3997,0;-.8674,6.2628,0;.868,-.4978,0;;.1377,4.5277,0;-1.3674,5.3908,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8674,4.5188,0;1.736,1.0058,0;-.8675,1.5032,0;-2.2354,2.1332,0;-7.935,2.462,0;-6.8171,1.1351,0;-8.7037,1.8143,0;-7.5858,.4875,0;-3.7355,2.9961,0;-3.7304,1.2614,0;-4.7406,2.9932,0;-4.7355,1.2584,0;-6.9956,2.1191,0;-9.2978,.1795,0;-1.738,3.0007,0;2.6938,1.3169,0;-3.2354,2.1302,0;-5.2456,2.1243,0;-8.5331,.8238,0;-.8705,2.5032,0;-1.732,1.0007,0;-1.7328,1.2686,0;.3813,6.6966,0;1.1377,5.4019,0;-1.1181,6.6954,0;.8677,-.9978,0;-.4327,-.2506,0;.3902,4.0962,0;-1.8674,5.3908,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-7.685,2.895,0;-8.3183,2.783,0;-6.5658,.7029,0;-6.3479,1.308,0;-8.9537,2.2474,0;-9.1739,1.6443,0;-7.8333,.053,0;-7.2016,.1676,0;-3.2659,3.1677,0;-3.8234,3.4884,0;-3.8153,.7686,0;-3.2598,1.0926,0;-4.6543,3.4857,0;-5.2103,3.1646,0;-5.2042,1.0842,0;-4.6463,.7664,0;-6.9092,2.6116,0;-9.62,.5619,0;-8.9757,-.2029,0;-9.6802,-.1427,0;-2.1717,3.2494,0;2.8483,1.7924,0;-.4382,2.7545,0;

Duplicates DB05713_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p0.sdf

Formula	C₂₇H₃₃N₅O₂
MW	459.59
InChIKey	VYNKVNDKAOGAAQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.082
PSA	71.68
MR	145.064
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.2328
PM7_Total_Energy_ev	-5282.64294
PM7_Electronic_Energy_ev	-49992.16146
PM7_Dipole_Debye	6.18682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	476.12
PM7_COSMO_Volue_cubic_ang	572.37
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.5235822549139297
OPENEYE_Name	~{N}-[(1~{R})-2-[4-(1-methyl-4-piperidyl)piperazin-1-yl]-2-oxo-1-phenyl-ethyl]-1~{H}-indole-6-carboxamide
SMILES	c1ccc(cc1)C(C(=O)N2CCN(CC2)C3CCN(CC3)C)NC(=O)c4ccc5cc[nH]c5c4
Canonical_SMILES	CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)[nH]cc2
InChI	1/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1
AuxInfo	1/1/N:26,1,2,3,6,7,4,5,8,17,18,10,19,20,23,24,21,22,9,11,13,12,25,14,27,15,16,28,32,31,30,29,33,34/E:(3,4)(5,6)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4s8;s5d9;d6s7;s9d11;s12;;;;s17;s18;;;s21;s22;s17s18;;s13s16;s10s14;s16s21s22;s23s24s25;s19s20s26;s15s27;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s28;s32;/rC:.1326,6.2628,0;.6377,5.3997,0;-.8674,6.2628,0;.868,-.4978,0;;.1377,4.5277,0;-1.3674,5.3908,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8674,4.5188,0;1.736,1.0058,0;-.8675,1.5032,0;-2.2354,2.1332,0;-7.935,2.462,0;-6.8171,1.1351,0;-8.7037,1.8143,0;-7.5858,.4875,0;-3.7355,2.9961,0;-3.7304,1.2614,0;-4.7406,2.9932,0;-4.7355,1.2584,0;-6.9956,2.1191,0;-9.2978,.1795,0;-1.738,3.0007,0;2.6938,1.3169,0;-3.2354,2.1302,0;-5.2456,2.1243,0;-8.5331,.8238,0;-.8705,2.5032,0;-1.732,1.0007,0;-1.7328,1.2686,0;.3813,6.6966,0;1.1377,5.4019,0;-1.1181,6.6954,0;.8677,-.9978,0;-.4327,-.2506,0;.3902,4.0962,0;-1.8674,5.3908,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-7.685,2.895,0;-8.3183,2.783,0;-6.5658,.7029,0;-6.3479,1.308,0;-8.9537,2.2474,0;-9.1739,1.6443,0;-7.8333,.053,0;-7.2016,.1676,0;-3.2659,3.1677,0;-3.8234,3.4884,0;-3.8153,.7686,0;-3.2598,1.0926,0;-4.6543,3.4857,0;-5.2103,3.1646,0;-5.2042,1.0842,0;-4.6463,.7664,0;-6.9092,2.6116,0;-9.62,.5619,0;-8.9757,-.2029,0;-9.6802,-.1427,0;-2.1717,3.2494,0;2.8483,1.7924,0;-.4382,2.7545,0;
Duplicates	DB05713_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05713_p0.sdf